From ee0d45b89683de7174990c2e5298f185adcd136c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 2 Feb 2023 13:50:00 +0100 Subject: [PATCH 01/16] Set version to 2022.12 with new system --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 2105ba7a366..84956a5ddc0 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2022.12.1-SNAPSHOT -timestamp = 2023-01-24T09:58:54+01:00 +version = 2022.12 +timestamp = 2023-02-02T13:35:54+01:00 From fbd505023e920f300dd326faabcd1bee0cba4551 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 20 Feb 2023 15:33:19 +0100 Subject: [PATCH 02/16] Bumped version number to 2012.12.1 --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 2105ba7a366..63c7077ef9c 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2022.12.1-SNAPSHOT -timestamp = 2023-01-24T09:58:54+01:00 +version = 2012.12.1 +timestamp = 2023-02-17T08:43:43+01:00 From 3a28bcc2271730b08b583f85dbcd1c5260e7f8f6 Mon Sep 17 00:00:00 2001 From: Satoshi Tanaka Date: Thu, 25 May 2023 07:12:02 +0900 Subject: [PATCH 03/16] Add MSSJ Records --- MSSJ/MSBNK-MSSJ-MSJ02120.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02121.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02122.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02123.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02124.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02125.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02126.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02127.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02128.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02129.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02130.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02131.txt | 10 +++++--- MSSJ/MSBNK-MSSJ-MSJ02132.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02133.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02134.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02135.txt | 10 ++++---- MSSJ/MSBNK-MSSJ-MSJ02136.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02137.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02138.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02139.txt | 17 ++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02140.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02141.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02142.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02143.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02144.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02145.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02146.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02147.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02148.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02149.txt | 8 ++++--- MSSJ/MSBNK-MSSJ-MSJ02150.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02151.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02152.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02153.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02154.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02155.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02156.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02157.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02158.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02159.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02160.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02161.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02162.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02163.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02164.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02165.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02166.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02167.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02168.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02169.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02170.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02171.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02172.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02173.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02174.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02175.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02176.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02177.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02178.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02179.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02180.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02181.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02182.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02183.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02184.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02185.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02186.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02187.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02188.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02189.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02190.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02191.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02192.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02193.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02194.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02195.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02196.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02197.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02198.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02199.txt | 23 ++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02200.txt | 19 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02201.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02202.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02203.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02204.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02205.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02206.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02207.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02208.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02209.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02210.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02211.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02212.txt | 19 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02213.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02214.txt | 21 +++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02215.txt | 30 ++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02216.txt | 37 +++++++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02217.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02218.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02219.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02220.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02221.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02222.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02223.txt | 34 ++++++++++++++++++--------- MSSJ/MSBNK-MSSJ-MSJ02224.txt | 4 ++-- MSSJ/MSBNK-MSSJ-MSJ02225.txt | 12 +++++++--- MSSJ/MSBNK-MSSJ-MSJ02226.txt | 12 +++++++--- MSSJ/MSBNK-MSSJ-MSJ02227.txt | 11 ++++++--- MSSJ/MSBNK-MSSJ-MSJ02228.txt | 10 +++++--- MSSJ/MSBNK-MSSJ-MSJ02229.txt | 10 +++++--- MSSJ/MSBNK-MSSJ-MSJ02230.txt | 33 ++++++++++++++++---------- MSSJ/MSBNK-MSSJ-MSJ02231.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02232.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02233.txt | 21 +++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02234.txt | 22 ++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02235.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02236.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02237.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02238.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02239.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02240.txt | 7 ++++-- MSSJ/MSBNK-MSSJ-MSJ02241.txt | 30 ++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02242.txt | 42 +++++++++++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02243.txt | 34 +++++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02244.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02245.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02246.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02247.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02248.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02249.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02250.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02251.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02252.txt | 11 ++++++--- MSSJ/MSBNK-MSSJ-MSJ02253.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02254.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02255.txt | 19 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02256.txt | 24 +++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02257.txt | 22 ++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02258.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02259.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02260.txt | 20 +++++++++++++--- MSSJ/MSBNK-MSSJ-MSJ02261.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02262.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02263.txt | 13 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02264.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02265.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02266.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02267.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02268.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02269.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02270.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02271.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02272.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02273.txt | 19 ++++++++++++--- MSSJ/MSBNK-MSSJ-MSJ02274.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02275.txt | 16 ++++++++++--- MSSJ/MSBNK-MSSJ-MSJ02276.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02277.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02278.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02279.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02280.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02281.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02282.txt | 8 +++++-- MSSJ/MSBNK-MSSJ-MSJ02283.txt | 11 ++++++--- MSSJ/MSBNK-MSSJ-MSJ02284.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02285.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02286.txt | 20 ++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02287.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02288.txt | 24 +++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02289.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02290.txt | 24 +++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02291.txt | 24 ++++++++++++++++--- MSSJ/MSBNK-MSSJ-MSJ02292.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02293.txt | 18 +++++++++------ MSSJ/MSBNK-MSSJ-MSJ02294.txt | 6 ++++- MSSJ/MSBNK-MSSJ-MSJ02295.txt | 17 ++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02296.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02297.txt | 19 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02298.txt | 32 +++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02299.txt | 30 ++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02300.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02301.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02302.txt | 21 +++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02303.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02304.txt | 27 ++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02305.txt | 34 +++++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02306.txt | 45 ++++++++++++++++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02307.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02308.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02309.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02310.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02311.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02312.txt | 15 ++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02313.txt | 16 +++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02314.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02315.txt | 8 ++++++- MSSJ/MSBNK-MSSJ-MSJ02316.txt | 20 ++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02317.txt | 21 +++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02318.txt | 28 ++++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02319.txt | 23 ++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02320.txt | 26 +++++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02321.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02322.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02323.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02324.txt | 18 +++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02325.txt | 22 ++++++++++++++++-- MSSJ/MSBNK-MSSJ-MSJ02326.txt | 11 +++++++-- MSSJ/MSBNK-MSSJ-MSJ02327.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02328.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02329.txt | 6 +++-- MSSJ/MSBNK-MSSJ-MSJ02330.txt | 9 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02331.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02332.txt | 12 ++++++++-- MSSJ/MSBNK-MSSJ-MSJ02333.txt | 10 ++++++-- MSSJ/MSBNK-MSSJ-MSJ02334.txt | 14 +++++++++-- MSSJ/MSBNK-MSSJ-MSJ02335.txt | 16 +++++++++++-- 216 files changed, 2140 insertions(+), 440 deletions(-) diff --git a/MSSJ/MSBNK-MSSJ-MSJ02120.txt b/MSSJ/MSBNK-MSSJ-MSJ02120.txt index 8bd1004d29f..b4de172b680 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02120.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02120.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02121.txt b/MSSJ/MSBNK-MSSJ-MSJ02121.txt index 56b27e77cfd..170c89b1022 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02121.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02121.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02121 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03di-0090000000-28aae07fd8f563039159 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 212.119 999 [C13H13N3+H]+ 212.118223 0.001(3.66) N=C(NC=1C=CC=CC1)NC=2C=CC=CC2 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 212.119 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02122.txt b/MSSJ/MSBNK-MSSJ-MSJ02122.txt index 1d73eec7c69..49eee79982a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02122.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02122.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02122 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0295-3950000000-6d3cb2b5901a73b96263 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 94.0644 698 [C6H7N+H]+ 94.065123 0.001(7.68) NC=1C=CC=CC1 True + 119.0594 776 [C7H8N2-H]+ 119.060375 0.001(8.19) N=CNC=1C=CC=CC1 True + 212.1164 998 [C13H13N3+H]+ 212.118223 0.002(8.59) N=C(NC=1C=CC=CC1)NC=2C=CC=CC2 True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 94.0644 69.8918 698 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02123.txt b/MSSJ/MSBNK-MSSJ-MSJ02123.txt index 7d7f7e6d294..a4460e62289 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02123.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02123.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02123 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0297-9730000000-053f73a71d3087d1da7f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0382 649 [C6H6-H]+ 77.038578 0(4.9) C=1C=CC=CC1 True + 92.0491 702 [C6H7N-H]+ 92.049472 0(4.05) NC=1C=CC=CC1 True + 94.0644 677 [C6H7N+H]+ 94.065123 0.001(7.68) NC=1C=CC=CC1 True + 119.0594 742 [C7H8N2-H]+ 119.060375 0.001(8.19) N=CNC=1C=CC=CC1 True + 212.1173 750 [C13H13N3+H]+ 212.118223 0.001(4.35) N=C(NC=1C=CC=CC1)NC=2C=CC=CC2 True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.0382 65.0135 649 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02124.txt b/MSSJ/MSBNK-MSSJ-MSJ02124.txt index e9c48915475..278210f9922 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02124.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02124.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02124 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kf-9300000000-de56280d46dd5b876120 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0378 784 [C6H6-H]+ 77.038578 0.001(10.09) C=1C=CC=CC1 True + 92.0489 905 [C6H7N-H]+ 92.049472 0.001(6.22) NC=1C=CC=CC1 True + 94.0644 879 [C6H7N+H]+ 94.065123 0.001(7.68) NC=1C=CC=CC1 True + 119.0594 999 [C7H8N2-H]+ 119.060375 0.001(8.19) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 51.0232 23.7125 237 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02125.txt b/MSSJ/MSBNK-MSSJ-MSJ02125.txt index facd897d68a..ae138c7e0c8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02125.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02125.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02125 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kf-9200000000-e53e1d7bde0ed14cdd7d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0379 755 [C6H6-H]+ 77.038578 0.001(8.8) C=1C=CC=CC1 True + 92.0489 894 [C6H7N-H]+ 92.049472 0.001(6.22) NC=1C=CC=CC1 True + 94.0646 880 [C6H7N+H]+ 94.065123 0.001(5.56) NC=1C=CC=CC1 True + 119.0597 999 [C7H8N2-H]+ 119.060375 0.001(5.67) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 39.0236 6.2395 62 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02126.txt b/MSSJ/MSBNK-MSSJ-MSJ02126.txt index 0e6bcdb7508..e762445fd29 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02126.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02126.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02126 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 212.11821 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0gdl-9000000000-d969df0cb5fb2e685e8f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0379 999 [C6H6-H]+ 77.038578 0.001(8.8) C=1C=CC=CC1 True + 92.0493 695 [C6H7N-H]+ 92.049472 0(1.87) NC=1C=CC=CC1 True + 94.0651 523 [C6H7N+H]+ 94.065123 0(0.24) NC=1C=CC=CC1 True + 119.0609 273 [C7H8N2-H]+ 119.060375 0.001(4.41) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 39.0232 25.549 255 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02127.txt b/MSSJ/MSBNK-MSSJ-MSJ02127.txt index 20b03a6f140..00cc8873e53 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02127.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02127.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02128.txt b/MSSJ/MSBNK-MSSJ-MSJ02128.txt index be29a5791fc..baf5b5b304e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02128.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02128.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02128 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-02t9-0970000000-5723375a7ffbe7168a29 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 117.0445 999 [C7H8N2-3H]- 117.045822 0.001(11.29) N=CNC=1C=CC=CC1 True + 210.1018 838 [C13H13N3-H]- 210.10367 0.002(8.9) N=C(NC=1C=CC=CC1)NC=2C=CC=CC2 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 117.0445 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02129.txt b/MSSJ/MSBNK-MSSJ-MSJ02129.txt index dd9f9f05866..6597ec90579 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02129.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02129.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02129 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-0900000000-4d6a1066e16935367b17 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0495 101 [C6H7N-H]- 92.05057 0.001(11.62) NC=1C=CC=CC1 True + 117.0446 999 [C7H8N2-3H]- 117.045822 0.001(10.44) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 92.0495 10.1179 101 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02130.txt b/MSSJ/MSBNK-MSSJ-MSJ02130.txt index cf1dab42ff7..5a5323a2d08 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02130.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02130.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02130 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-1900000000-056e34fc22e5382fd02c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0494 177 [C6H7N-H]- 92.05057 0.001(12.71) NC=1C=CC=CC1 True + 117.0446 999 [C7H8N2-3H]- 117.045822 0.001(10.44) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 92.0494 17.7577 177 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02131.txt b/MSSJ/MSBNK-MSSJ-MSJ02131.txt index ac76d3c9d25..cc08f33b70b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02131.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02131.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02131 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -13,9 +13,9 @@ CH$EXACT_MASS: 211.11093 CH$SMILES: N=C(Nc1ccccc1)Nc1ccccc1 CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) CH$LINK: CAS 102-06-7 -CH$LINK: CHEMSPIDER 7313 +CH$LINK: CHEMSPIDER7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-1900000000-740d4b964aa9a6498bc2 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0137 12 [CH4N2-3H]- 41.014522 0.001(20.05) N=CN True + 92.0494 177 [C6H7N-H]- 92.05057 0.001(12.71) NC=1C=CC=CC1 True + 117.0446 999 [C7H8N2-3H]- 117.045822 0.001(10.44) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 41.0137 1.1903 12 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02132.txt b/MSSJ/MSBNK-MSSJ-MSJ02132.txt index 037c80b0300..9a227095028 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02132.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02132.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02132 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00kf-9800000000-193db8a1994bf108178e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.006 34 [CH4N2-4H]- 40.006697 0.001(17.43) N=CN False + 41.0138 526 [CH4N2-3H]- 41.014522 0.001(17.61) N=CN True + 90.034 25 [C6H7N-3H]- 90.03492 0.001(10.21) NC=1C=CC=CC1 True + 92.0496 531 [C6H7N-H]- 92.05057 0.001(10.53) NC=1C=CC=CC1 True + 117.0449 999 [C7H8N2-3H]- 117.045822 0.001(7.88) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 40.006 3.3562 34 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02133.txt b/MSSJ/MSBNK-MSSJ-MSJ02133.txt index 017a42a8dd9..07e9fe79ffd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02133.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02133.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02133 -RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Diphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 102-06-7 CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7594 +CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 210.10366 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9200000000-a63b20d9bb02c3e84dea +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.006 99 [CH4N2-4H]- 40.006697 0.001(17.43) N=CN False + 41.0138 999 [CH4N2-3H]- 41.014522 0.001(17.61) N=CN True + 92.0497 497 [C6H7N-H]- 92.05057 0.001(9.45) NC=1C=CC=CC1 True + 117.0449 492 [C7H8N2-3H]- 117.045822 0.001(7.88) N=CNC=1C=CC=CC1 True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 40.006 9.882 99 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02134.txt b/MSSJ/MSBNK-MSSJ-MSJ02134.txt index e460af3abad..43c62eedbcd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02134.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02134.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02135.txt b/MSSJ/MSBNK-MSSJ-MSJ02135.txt index 0bcfe53e8e5..03e7f812099 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02135.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02135.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02135 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -9,13 +9,13 @@ COMMENT: The sample was injected by direct infusion. CH$NAME: Ditolylguanidine CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C15H17N3 -CH$EXACT_MASS: 239.14224 -CH$SMILES: Cc1ccccc1NC(=N)Nc1ccccc1C +CH$EXACT_MASS: 239.14225 +CH$SMILES: CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0090000000-e4c04454af8652bb0c0d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 240.1507 999 [C15H17N3+H]+ 240.149519 0.001(4.92) N=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 240.1507 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02136.txt b/MSSJ/MSBNK-MSSJ-MSJ02136.txt index 13f62aa83fc..f5006cb7480 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02136.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02136.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02136 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,13 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-059x-0790000000-e69d58d2a3d0dfe2e839 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 106.0661 147 [C7H9N-H]+ 106.065128 0.001(9.16) NC=1C=CC=CC1C True + 108.0802 691 [C7H9N+H]+ 108.080778 0.001(5.35) NC=1C=CC=CC1C True + 116.0512 49 [C8H9N-3H]+ 116.04947 0.002(14.9) Cc1ccccc1N=C True + 133.0753 768 [C8H10N2-H]+ 133.076023 0.001(5.43) N=CNC=1C=CC=CC1C True + 223.1221 928 [C15H16N2-H]+ 223.12297 0(3.9) Cc1ccccc1/N=C/Nc1ccccc1C True + 240.1485 999 [C15H17N3+H]+ 240.149519 0.001(4.24) N=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 106.0661 14.7046 147 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02137.txt b/MSSJ/MSBNK-MSSJ-MSJ02137.txt index 8c5221629ce..65b6424d35e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02137.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02137.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02137 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,17 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-05tf-1950000000-7adc216d882035af905c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 91.0545 237 [C7H8-H]+ 91.054226 0(3.01) C=1C=CC(=CC1)C True + 93.0576 244 [C6H7N]+ 93.05785 0.001(10.2) Nc1ccccc1 False + 106.0644 671 [C7H9N-H]+ 106.065128 0.001(6.86) NC=1C=CC=CC1C True + 108.0799 640 [C7H9N+H]+ 108.080778 0.001(8.12) NC=1C=CC=CC1C True + 116.0488 715 [C8H9N-3H]+ 116.04947 0(5.8) Cc1ccccc1N=C True + 132.0693 83 [C8H10N2-2H]+ 132.06819 0(3.9) N=CNC=1C=CC=CC1C False + 133.0749 736 [C8H10N2-H]+ 133.076023 0.001(8.44) N=CNC=1C=CC=CC1C True + 208.1008 108 [C13H13N3-3H]+ 208.086923 0.014(66.68) N=C(NC=1C=CC=CC1)NC=2C=CC=CC2 True + 223.1216 947 [C15H16N2-H]+ 223.12297 0.001(6.1) Cc1ccccc1/N=C/Nc1ccccc1C True + 240.1479 999 [C15H17N3+H]+ 240.149519 0.002(6.74) N=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C True PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 91.0545 23.7524 237 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02138.txt b/MSSJ/MSBNK-MSSJ-MSJ02138.txt index ec21d476a09..c3b0d28058b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02138.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02138.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02138 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,20 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0apl-4900000000-fbf721516c8a4be98b66 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0397 76 [C6H6-H]+ 77.038578 0.001(14.57) C=1C=CC=CC1 True + 79.0545 309 [C6H6+H]+ 79.054228 0(3.44) C=1C=CC=CC1 True + 89.0395 136 [C7H8-3H]+ 89.03858 0.001(10.4) Cc1ccccc1 True + 91.0537 828 [C7H8-H]+ 91.054226 0.001(5.77) C=1C=CC(=CC1)C True + 93.0569 806 [C6H7N]+ 93.05785 0.001(10.2) Nc1ccccc1 False + 104.0506 89 [C7H9N-3H]+ 104.049478 0.001(10.78) C=1C=CC(=CC1)NC True + 106.0643 861 [C7H9N-H]+ 106.065128 0.001(7.81) NC=1C=CC=CC1C True + 108.0801 831 [C7H9N+H]+ 108.080778 0.001(6.27) NC=1C=CC=CC1C True + 116.0487 926 [C8H9N-3H]+ 116.04947 0(2.3) Cc1ccccc1N=C True + 118.0627 351 [C8H11N-3H]+ 118.065126 0.002(20.55) C=1C=CC(=C(C1)NC)C True + 132.0686 320 [C8H10N2-2H]+ 132.06819 0(3.9) N=CNC=1C=CC=CC1C False + 133.0752 999 [C8H10N2-H]+ 133.076023 0.001(6.18) N=CNC=1C=CC=CC1C True + 223.1241 163 [C15H16N2-H]+ 223.12297 0.001(5.1) Cc1ccccc1/N=C/Nc1ccccc1C True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 65.0395 9.4093 94 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02139.txt b/MSSJ/MSBNK-MSSJ-MSJ02139.txt index 1b64c6eca51..74b78dc4558 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02139.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02139.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02139 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,19 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-05ox-9800000000-ea311dde9dea29b603b9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0344 53 [CH3N+H]+ 30.033825 0.001(19.15) N=C True + 77.0388 368 [C6H6-H]+ 77.038578 0(2.89) C=1C=CC=CC1 True + 79.0541 651 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True + 89.0385 649 [C7H8-3H]+ 89.03858 0(3.1) Cc1ccccc1 True + 91.0536 864 [C7H8-H]+ 91.054226 0.001(6.87) C=1C=CC(=CC1)C True + 93.0569 841 [C6H7N]+ 93.05785 0.001(10.2) Nc1ccccc1 False + 104.0508 64 [C7H9N-3H]+ 104.049478 0.001(12.71) C=1C=CC(=CC1)NC True + 106.0645 937 [C7H9N-H]+ 106.065128 0.001(5.92) NC=1C=CC=CC1C True + 108.0806 723 [C7H9N+H]+ 108.080778 0(1.65) NC=1C=CC=CC1C True + 116.0488 999 [C8H9N-3H]+ 116.04947 0(5.8) Cc1ccccc1N=C True + 132.0687 289 [C8H10N2-2H]+ 132.06819 0(3.9) N=CNC=1C=CC=CC1C False + 133.0763 387 [C8H10N2-H]+ 133.076023 0(2.08) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 30.0344 5.2776 53 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02140.txt b/MSSJ/MSBNK-MSSJ-MSJ02140.txt index 64e11196a22..704e6762178 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02140.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02140.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02140 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,17 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0173-9400000000-b515437e79abb69cf9e9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0343 115 [CH3N+H]+ 30.033825 0(15.82) N=C True + 77.0384 797 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True + 79.0541 742 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True + 89.0383 901 [C7H8-3H]+ 89.03858 0(3.1) Cc1ccccc1 True + 91.0536 880 [C7H8-H]+ 91.054226 0.001(6.87) C=1C=CC(=CC1)C True + 93.0569 856 [C6H7N]+ 93.05785 0.001(10.2) Nc1ccccc1 False + 104.0508 74 [C7H9N-3H]+ 104.049478 0.001(12.71) C=1C=CC(=CC1)NC True + 106.0646 975 [C7H9N-H]+ 106.065128 0.001(4.98) NC=1C=CC=CC1C True + 116.0492 999 [C8H9N-3H]+ 116.04947 0(2.3) Cc1ccccc1N=C True + 132.0691 189 [C8H10N2-2H]+ 132.06819 0.001(6.9) N=CNC=1C=CC=CC1C False PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 30.0343 11.5219 115 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02141.txt b/MSSJ/MSBNK-MSSJ-MSJ02141.txt index 717e2b42917..6986fe04f1d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02141.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02141.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02142.txt b/MSSJ/MSBNK-MSSJ-MSJ02142.txt index a6eb134b1ed..e96adf8e0f1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02142.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02142.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02142 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0019-0590000000-b905d03134eade5e3870 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 106.0653 16 [C7H9N-H]- 106.066225 0.001(8.72) NC=1C=CC=CC1C True + 131.0604 576 [C8H10N2-3H]- 131.06147 0.001(8.16) N=CNC=1C=CC=CC1C True + 238.1335 999 [C15H17N3-H]- 238.134966 0.001(6.16) N=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 106.0653 1.6184 16 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02143.txt b/MSSJ/MSBNK-MSSJ-MSJ02143.txt index 1e1294afbe3..15751e6e416 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02143.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02143.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02143 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-001i-0900000000-fe091ba2928d01f603e9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 106.0652 117 [C7H9N-H]- 106.066225 0.001(9.67) NC=1C=CC=CC1C True + 131.0603 999 [C8H10N2-3H]- 131.06147 0.001(8.93) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 106.0652 11.7543 117 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02144.txt b/MSSJ/MSBNK-MSSJ-MSJ02144.txt index 17cca4c7d0c..84ec0a4e716 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02144.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02144.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02144 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-001i-0900000000-70fe8818754b82c62cc8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 106.0652 169 [C7H9N-H]- 106.066225 0.001(9.67) NC=1C=CC=CC1C True + 131.0604 999 [C8H10N2-3H]- 131.06147 0.001(8.16) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 106.0652 16.9027 169 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02145.txt b/MSSJ/MSBNK-MSSJ-MSJ02145.txt index 5d2be095ed3..b6cdc6f1c69 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02145.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02145.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02145 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-001i-0900000000-c69bef359081c3aaec7f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 106.0651 200 [C7H9N-H]- 106.066225 0.001(10.61) NC=1C=CC=CC1C True + 131.0602 999 [C8H10N2-3H]- 131.06147 0.001(9.69) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 78.958 2.788 28 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02146.txt b/MSSJ/MSBNK-MSSJ-MSJ02146.txt index 2108d575f9a..28761eff32c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02146.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02146.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02146 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-001i-2900000000-a89302887f2da5c7cecd +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0061 15 [CH4N2-4H]- 40.006697 0.001(14.93) N=CN False + 41.0137 73 [CH4N2-3H]- 41.014522 0.001(20.05) N=CN True + 106.0651 242 [C7H9N-H]- 106.066225 0.001(10.61) NC=1C=CC=CC1C True + 131.0603 999 [C8H10N2-3H]- 131.06147 0.001(8.93) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 40.0061 1.5273 15 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02147.txt b/MSSJ/MSBNK-MSSJ-MSJ02147.txt index d44a671248b..cb90bc9aaf4 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02147.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02147.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02147 -RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/ CH$LINK: CAS 97-39-2 CH$LINK: CHEMSPIDER 7056 CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7333 +CH$LINK: PUBCHEM CID:7333 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-005c-9500000000-74185d1d77409e9d7dc6 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0059 123 [CH4N2-4H]- 40.006697 0.001(19.93) N=CN False + 41.0137 440 [CH4N2-3H]- 41.014522 0.001(20.05) N=CN True + 106.0651 214 [C7H9N-H]- 106.066225 0.001(10.61) NC=1C=CC=CC1C True + 131.0604 682 [C8H10N2-3H]- 131.06147 0.001(8.16) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 40.0059 12.3584 123 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02148.txt b/MSSJ/MSBNK-MSSJ-MSJ02148.txt index bc071073649..79dc0b87fdc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02148.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02148.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02149.txt b/MSSJ/MSBNK-MSSJ-MSJ02149.txt index 24bb6c81e63..a35872196f8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02149.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02149.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02149 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -9,13 +9,13 @@ COMMENT: The sample was injected by direct infusion. CH$NAME: Triphenylguanidine CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C19H17N3 -CH$EXACT_MASS: 287.14224 +CH$EXACT_MASS: 287.14225 CH$SMILES: c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1 CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22) CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000i-0090000000-07999295fa552be5c64f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 288.1489 999 [C19H17N3+H]+ 288.149519 0.001(2.15) N(C=1C=CC=CC1)=C(NC=2C=CC=CC2)NC=3C=CC=CC3 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 288.1489 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02150.txt b/MSSJ/MSBNK-MSSJ-MSJ02150.txt index 75ea8ada54c..5dc5577fb5c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02150.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02150.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02150 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000j-0790000000-9b61f713f9daeef706d9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 94.0659 95 [C6H7N+H]+ 94.065123 0.001(8.27) NC=1C=CC=CC1 True + 195.0902 836 [C13H12N2-H]+ 195.091678 0.001(7.58) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True + 288.1473 999 [C19H17N3+H]+ 288.149519 0.002(7.7) N(C=1C=CC=CC1)=C(NC=2C=CC=CC2)NC=3C=CC=CC3 True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 94.0659 9.485 95 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02151.txt b/MSSJ/MSBNK-MSSJ-MSJ02151.txt index 3340e9831a6..cff2dc35e65 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02151.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02151.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02151 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000g-9870000000-a6c45bd72ec35bd367d7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0491 567 [C6H7N-H]+ 92.049472 0(4.05) NC=1C=CC=CC1 True + 94.0646 579 [C6H7N+H]+ 94.065123 0.001(5.56) NC=1C=CC=CC1 True + 195.0903 793 [C13H12N2-H]+ 195.091678 0.001(7.06) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True + 288.147 999 [C19H17N3+H]+ 288.149519 0.003(8.74) N(C=1C=CC=CC1)=C(NC=2C=CC=CC2)NC=3C=CC=CC3 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 92.0491 56.7837 567 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02152.txt b/MSSJ/MSBNK-MSSJ-MSJ02152.txt index 8b0525ec41a..c5c6957f6f1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02152.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02152.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02152 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kg-9700000000-9e0055be43a558b06ed9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0385 401 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True + 92.0486 712 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True + 94.0645 677 [C6H7N+H]+ 94.065123 0.001(6.62) NC=1C=CC=CC1 True + 117.045 238 [C7H8N2-3H]+ 117.044725 0(2.35) N=CNC=1C=CC=CC1 True + 195.0899 999 [C13H12N2-H]+ 195.091678 0.002(9.12) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 65.0386 29.5259 295 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02153.txt b/MSSJ/MSBNK-MSSJ-MSJ02153.txt index cf0d42f2063..da538662fdc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02153.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02153.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02153 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,13 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kg-9500000000-eba5ad97bdc22829fcd8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0236 45 [CH4N2-5H]+ 38.997775 0.026(661.78) N=CN True + 77.038 644 [C6H6-H]+ 77.038578 0.001(7.5) C=1C=CC=CC1 True + 92.0486 662 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True + 94.0646 605 [C6H7N+H]+ 94.065123 0.001(5.56) NC=1C=CC=CC1 True + 117.0447 349 [C7H8N2-3H]+ 117.044725 0(0.21) N=CNC=1C=CC=CC1 True + 195.0903 999 [C13H12N2-H]+ 195.091678 0.001(7.06) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 39.0236 4.5455 45 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02154.txt b/MSSJ/MSBNK-MSSJ-MSJ02154.txt index 6402372e25c..5351c4173bd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02154.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02154.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02154 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,13 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 288.14951 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00mo-9200000000-4692b2052702505eac14 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0231 246 [CH4N2-5H]+ 38.997775 0.025(648.97) N=CN True + 77.0379 930 [C6H6-H]+ 77.038578 0.001(8.8) C=1C=CC=CC1 True + 92.0486 999 [C6H7N-H]+ 92.049472 0.001(9.48) NC=1C=CC=CC1 True + 94.0649 603 [C6H7N+H]+ 94.065123 0(2.37) NC=1C=CC=CC1 True + 117.0451 251 [C7H8N2-3H]+ 117.044725 0(3.21) N=CNC=1C=CC=CC1 True + 195.0918 353 [C13H12N2-H]+ 195.091678 0(0.62) N(=CNC=1C=CC=CC1)C=2C=CC=CC2 True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 39.0231 24.6198 246 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02155.txt b/MSSJ/MSBNK-MSSJ-MSJ02155.txt index a7eafafb1ca..c15ec85742d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02155.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02155.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02156.txt b/MSSJ/MSBNK-MSSJ-MSJ02156.txt index 0d07d4ffe25..5a381ef260f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02156.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02156.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02156 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-000i-1090000000-57c94f33e9ba688448d6 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 140 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True + 286.1342 999 [C19H17N3-H]- 286.134966 0.001(2.68) N(C=1C=CC=CC1)=C(NC=2C=CC=CC2)NC=3C=CC=CC3 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 92.0503 14.0635 140 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02157.txt b/MSSJ/MSBNK-MSSJ-MSJ02157.txt index eef31bb6cb1..e6cef51baae 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02157.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02157.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02157 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 92.0503 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02158.txt b/MSSJ/MSBNK-MSSJ-MSJ02158.txt index 35fb6dbde43..f5d02267716 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02158.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02158.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02158 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 92.0503 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02159.txt b/MSSJ/MSBNK-MSSJ-MSJ02159.txt index be03247a8af..55776af57f5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02159.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02159.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02159 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 92.0503 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02160.txt b/MSSJ/MSBNK-MSSJ-MSJ02160.txt index 6a03f5db7d1..96f243d3a2b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02160.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02160.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02160 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 92.0503 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02161.txt b/MSSJ/MSBNK-MSSJ-MSJ02161.txt index 7867a082d3e..0d3ecf56628 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02161.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02161.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02161 -RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Triphenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-1 CH$LINK: CAS 101-01-9 CH$LINK: CHEMSPIDER 7258 CH$LINK: INCHIKEY FUPAJKKAHDLPAZ-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7539 +CH$LINK: PUBCHEM CID:7539 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,8 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 286.13496 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-c994e8b8c9a9f5a3436f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 92.0503 999 [C6H7N-H]- 92.05057 0(2.93) NC=1C=CC=CC1 True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 92.0503 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02162.txt b/MSSJ/MSBNK-MSSJ-MSJ02162.txt index e021d85476d..b50e2dea889 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02162.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02162.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02163.txt b/MSSJ/MSBNK-MSSJ-MSJ02163.txt index 7ebead265ad..755606836f1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02163.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02163.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02163 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0900000000-2cf20edb965e88439757 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 60.056 76 [CH5N3+H]+ 60.055624 0(6.26) N=C(N)N True + 192.123 999 [C9H13N5+H]+ 192.124372 0.001(7.14) N=C(N)NC(=N)NC=1C=CC=CC1C True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 60.056 7.5923 76 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02164.txt b/MSSJ/MSBNK-MSSJ-MSJ02164.txt index 012c2792d3b..9efde32c8dc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02164.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02164.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02164 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03dl-9500000000-ac58c8a5d572baf5cd2e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 60.0553 999 [CH5N3+H]+ 60.055624 0(5.39) N=C(N)N True + 133.0767 121 [C8H10N2-H]+ 133.076023 0.001(5.09) N=CNC=1C=CC=CC1C True + 192.1242 500 [C9H13N5+H]+ 192.124372 0(0.9) N=C(N)NC(=N)NC=1C=CC=CC1C True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 60.0553 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02165.txt b/MSSJ/MSBNK-MSSJ-MSJ02165.txt index 2a748925a90..cb6321ce14a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02165.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02165.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02165 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03di-9300000000-c07b65ab3cb1b9e458a4 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0295 123 [CH4N2-H]+ 43.029075 0(9.87) N=CN True + 60.0555 999 [CH5N3+H]+ 60.055624 0(2.06) N=C(N)N True + 106.066 112 [C7H9N-H]+ 106.065128 0.001(8.22) NC=1C=CC=CC1C True + 116.0504 110 [C8H9N-3H]+ 116.04947 0.001(8.0) Cc1ccccc1N=C True + 133.0767 265 [C8H10N2-H]+ 133.076023 0.001(5.09) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 43.0295 12.2727 123 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02166.txt b/MSSJ/MSBNK-MSSJ-MSJ02166.txt index f3bc4e92eac..38e518a88c7 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02166.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02166.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02166 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,15 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03dl-9400000000-35306e87c82b940f0420 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0293 587 [CH4N2-H]+ 43.029075 0(5.22) N=CN True + 60.0558 999 [CH5N3+H]+ 60.055624 0(2.93) N=C(N)N True + 79.0552 54 [C6H6+H]+ 79.054228 0.001(12.3) C=1C=CC=CC1 True + 89.0396 55 [C7H8-3H]+ 89.03858 0.001(11.5) Cc1ccccc1 True + 91.0549 396 [C7H8-H]+ 91.054226 0.001(7.41) C=1C=CC(=CC1)C True + 106.0659 457 [C7H9N-H]+ 106.065128 0.001(7.28) NC=1C=CC=CC1C True + 116.0503 363 [C8H9N-3H]+ 116.04947 0.001(8.0) Cc1ccccc1N=C True + 133.077 185 [C8H10N2-H]+ 133.076023 0.001(7.34) N=CNC=1C=CC=CC1C True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 43.0293 58.7691 587 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02167.txt b/MSSJ/MSBNK-MSSJ-MSJ02167.txt index 82c359f2f3a..e9b612d9325 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02167.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02167.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02167 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,15 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9100000000-c37fe85d1c3cf86690ff +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0291 999 [CH4N2-H]+ 43.029075 0(0.57) N=CN True + 60.0559 516 [CH5N3+H]+ 60.055624 0(4.6) N=C(N)N True + 77.0394 95 [C6H6-H]+ 77.038578 0.001(10.67) C=1C=CC=CC1 True + 79.0551 110 [C6H6+H]+ 79.054228 0.001(11.03) C=1C=CC=CC1 True + 89.0394 174 [C7H8-3H]+ 89.03858 0.001(8.1) Cc1ccccc1 True + 91.0546 600 [C7H8-H]+ 91.054226 0(4.11) C=1C=CC(=CC1)C True + 106.0658 356 [C7H9N-H]+ 106.065128 0.001(6.34) NC=1C=CC=CC1C True + 116.0503 230 [C8H9N-3H]+ 116.04947 0.001(7.2) Cc1ccccc1N=C True PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 43.0291 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02168.txt b/MSSJ/MSBNK-MSSJ-MSJ02168.txt index 78bbb04fb4d..76dc86d7fd2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02168.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02168.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02168 -RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10, CH$LINK: CAS 93-69-6 CH$LINK: CHEMSPIDER 6888 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 7155 +CH$LINK: PUBCHEM CID:7155 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,15 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9000000000-3d095345cd4894f89b33 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0234 96 [C3H6-3H]+ 39.022927 0(12.0) C=CC True + 43.0289 999 [CH4N2-H]+ 43.029075 0(4.07) N=CN True + 60.0561 188 [CH5N3+H]+ 60.055624 0(7.93) N=C(N)N True + 77.0392 148 [C6H6-H]+ 77.038578 0.001(8.08) C=1C=CC=CC1 True + 79.055 76 [C6H6+H]+ 79.054228 0.001(9.77) C=1C=CC=CC1 True + 89.0393 172 [C7H8-3H]+ 89.03858 0.001(8.1) Cc1ccccc1 True + 91.0544 359 [C7H8-H]+ 91.054226 0(1.92) C=1C=CC(=CC1)C True + 106.066 119 [C7H9N-H]+ 106.065128 0.001(8.22) NC=1C=CC=CC1C True PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 39.0234 9.6403 96 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02169.txt b/MSSJ/MSBNK-MSSJ-MSJ02169.txt index 3c87193d808..54c4277d743 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02169.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02169.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02170.txt b/MSSJ/MSBNK-MSSJ-MSJ02170.txt index 326be7ac04a..20b87833f4e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02170.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02170.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02170 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000i-9000000000-e266a2c50befd8a9b7c1 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0312 61 [CH4N2-H]+ 43.029075 0.002(49.38) N=CN True + 68.0266 53 [C2H3N3-H]+ 68.024326 0.002(33.43) N#CNC=N True + 85.0522 999 [C2H4N4+H]+ 85.050871 0.001(15.63) N#CNC(=N)N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 43.0312 6.1234 61 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02171.txt b/MSSJ/MSBNK-MSSJ-MSJ02171.txt index 74858381015..c6102b1e179 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02171.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02171.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02171 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-014l-9000000000-ee7f8d56ed5052453574 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.031 866 [CH4N2-H]+ 43.029075 0.002(44.73) N=CN True + 68.0263 999 [C2H3N3-H]+ 68.024326 0.002(29.02) N#CNC=N True + 85.0531 277 [C2H4N4+H]+ 85.050871 0.002(26.21) N#CNC(=N)N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 43.031 86.6433 866 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02172.txt b/MSSJ/MSBNK-MSSJ-MSJ02172.txt index 3dd5f70bc99..f4c78aaaf72 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02172.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02172.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02172 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kf-9000000000-d5c887fc20956c51e537 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 28.02 21 [CHN+H]+ 28.018175 0.002(65.13) N#C True + 41.0156 29 [CH2N2-H]+ 41.013424 0.002(53.06) N#CN True + 43.031 999 [CH4N2-H]+ 43.029075 0.002(44.73) N=CN True + 68.0264 936 [C2H3N3-H]+ 68.024326 0.002(30.49) N#CNC=N True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 28.02 2.151 21 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02173.txt b/MSSJ/MSBNK-MSSJ-MSJ02173.txt index aa0ba1f58dd..7139e07e355 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02173.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02173.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02173 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9000000000-c4bae179f62f72e3665f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 28.02 79 [CHN+H]+ 28.018175 0.002(65.13) N#C True + 41.0156 149 [CH2N2-H]+ 41.013424 0.002(53.06) N#CN True + 43.0311 999 [CH4N2-H]+ 43.029075 0.002(47.05) N=CN True + 68.0266 486 [C2H3N3-H]+ 68.024326 0.002(33.43) N#CNC=N True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 28.02 7.9173 79 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02174.txt b/MSSJ/MSBNK-MSSJ-MSJ02174.txt index d868ab97531..782aae9965c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02174.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02174.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02174 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9000000000-f5d5a31816eb8311fd1c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 28.0201 142 [CHN+H]+ 28.018175 0.002(68.7) N#C True + 41.0156 239 [CH2N2-H]+ 41.013424 0.002(53.06) N#CN True + 43.0312 999 [CH4N2-H]+ 43.029075 0.002(49.38) N=CN True + 68.0267 211 [C2H3N3-H]+ 68.024326 0.002(34.9) N#CNC=N True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 28.0201 14.1921 142 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02175.txt b/MSSJ/MSBNK-MSSJ-MSJ02175.txt index e02f0d5d797..630859a4ac0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02175.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02175.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02175 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 85.05086 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9000000000-884bc5e814e0340a9dae +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 27.0122 34 [CHN]+ 27.01035 0.002(68.49) N#C False + 28.02 221 [CHN+H]+ 28.018175 0.002(65.13) N#C True + 41.0156 263 [CH2N2-H]+ 41.013424 0.002(53.06) N#CN True + 43.0312 999 [CH4N2-H]+ 43.029075 0.002(49.38) N=CN True + 68.0267 83 [C2H3N3-H]+ 68.024326 0.002(34.9) N#CNC=N True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 27.0122 3.3984 34 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02176.txt b/MSSJ/MSBNK-MSSJ-MSJ02176.txt index 5a7fc74ca18..4be91497818 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02176.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02176.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02177.txt b/MSSJ/MSBNK-MSSJ-MSJ02177.txt index 3eccb6c4ad8..4129f77bbf5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02177.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02177.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02177 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-001l-9000000000-9e2413df9f9f465cd158 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0139 832 [CH2N2-H]- 41.014521 0.001(15.13) N#CN True + 83.0355 999 [C2H4N4-H]- 83.036318 0.001(9.85) N#CNC(=N)N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 41.0139 83.3299 832 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02178.txt b/MSSJ/MSBNK-MSSJ-MSJ02178.txt index d45822ce2b3..b63d6e4deef 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02178.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02178.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02178 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-58a3fe86573122159ddd +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 26.003 28 [CHN-H]- 26.003622 0.001(23.93) N#C True + 41.0138 999 [CH2N2-H]- 41.014521 0.001(17.57) N#CN True + 66.0089 191 [C2H3N3-3H]- 66.009773 0.001(13.23) N#CNC=N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 26.003 2.7712 28 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02179.txt b/MSSJ/MSBNK-MSSJ-MSJ02179.txt index 7fbe802140b..3cd5daffde5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02179.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02179.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02179 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-f99374cccd38593b59a6 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 26.003 215 [CHN-H]- 26.003622 0.001(23.93) N#C True + 40.0059 70 [CH2N2-2H]- 40.006696 0.001(19.89) N#CN False + 41.0138 999 [CH2N2-H]- 41.014521 0.001(17.57) N#CN True + 66.0088 235 [C2H3N3-3H]- 66.009773 0.001(14.74) N#CNC=N True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 26.003 21.553 215 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02180.txt b/MSSJ/MSBNK-MSSJ-MSJ02180.txt index 401f11dc770..ce095abc9ff 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02180.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02180.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02180 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-002f-9000000000-ddecb7467de1c601ae2f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 26.003 675 [CHN-H]- 26.003622 0.001(23.93) N#C True + 40.0059 235 [CH2N2-2H]- 40.006696 0.001(19.89) N#CN False + 41.0138 999 [CH2N2-H]- 41.014521 0.001(17.57) N#CN True + 66.0088 194 [C2H3N3-3H]- 66.009773 0.001(14.74) N#CNC=N True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 26.003 67.5712 675 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02181.txt b/MSSJ/MSBNK-MSSJ-MSJ02181.txt index 42f2462f2e4..25a42c0c883 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02181.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02181.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02181 -RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Cyanoguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6) CH$LINK: CAS 461-58-5 CH$LINK: CHEMSPIDER 9611 CH$LINK: INCHIKEY QGBSISYHAICWAH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 10005 +CH$LINK: PUBCHEM CID:10005 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 83.0363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-004l-9000000000-e73cb5deeb529b15cb4b +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 26.003 999 [CHN-H]- 26.003622 0.001(23.93) N#C True + 40.006 327 [CH2N2-2H]- 40.006696 0.001(17.39) N#CN False + 41.0138 611 [CH2N2-H]- 41.014521 0.001(17.57) N#CN True + 66.0088 83 [C2H3N3-3H]- 66.009773 0.001(14.74) N#CNC=N True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 26.003 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02182.txt b/MSSJ/MSBNK-MSSJ-MSJ02182.txt index f2e901bc952..e23ad1db2dc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02182.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02182.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02183.txt b/MSSJ/MSBNK-MSSJ-MSJ02183.txt index 76ba4b2e262..eefad328c99 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02183.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02183.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02183 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03di-0900000000-f8e44233ef351fff1de8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 119.0611 96 [C7H6N2+H]+ 119.060377 0.001(6.07) N#CC1=CC=C(N)C=C1 True + 144.0554 321 [C8H7N3-H]+ 144.055622 0(1.54) N#CC1=CC=C(C=C1)NC=N True + 161.0828 999 [C8H8N4+H]+ 161.082167 0.001(3.93) N#CC1=CC=C(C=C1)NC(=N)N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 119.0611 9.6439 96 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02184.txt b/MSSJ/MSBNK-MSSJ-MSJ02184.txt index 197f6ac8e23..0bff7fa5a98 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02184.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02184.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02184 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,14 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0296-1900000000-0290a9d449d037d25301 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0289 395 [CH4N2-H]+ 43.029075 0(4.07) N=CN True + 102.0344 88 [C7H5N-H]+ 102.033825 0.001(5.64) N#CC=1C=CC=CC1 True + 117.0451 128 [C7H6N2-H]+ 117.044727 0(3.19) N#CC1=CC=C(N)C=C1 True + 119.0591 884 [C7H6N2+H]+ 119.060377 0.001(10.73) N#CC1=CC=C(N)C=C1 True + 130.0407 72 [C7H9N3-5H]+ 130.03996 0(5.7) NC(=N)Nc1ccccc1 True + 144.0538 924 [C8H7N3-H]+ 144.055622 0.002(12.65) N#CC1=CC=C(C=C1)NC=N True + 161.0803 999 [C8H8N4+H]+ 161.082167 0.002(11.59) N#CC1=CC=C(C=C1)NC(=N)N True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 43.0289 39.5521 395 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02185.txt b/MSSJ/MSBNK-MSSJ-MSJ02185.txt index 6750b1da5e4..75e680be29e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02185.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02185.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02185 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,18 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kf-2900000000-020b04da7561cc2fb694 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0287 572 [CH4N2-H]+ 43.029075 0(8.72) N=CN True + 75.0234 96 [C6H6-3H]+ 75.022928 0(6.3) C=1C=CC=CC1 True + 78.0345 74 [C6H6]+ 78.046403 0.012(152.53) C=1C=CC=CC1 False + 90.0337 243 [C6H7N-3H]+ 90.033822 0(1.36) NC=1C=CC=CC1 True + 92.0491 418 [C6H7N-H]+ 92.049472 0(4.05) NC=1C=CC=CC1 True + 102.0328 874 [C7H5N-H]+ 102.033825 0.001(10.04) N#CC=1C=CC=CC1 True + 117.0437 910 [C7H6N2-H]+ 117.044727 0.001(8.77) N#CC1=CC=C(N)C=C1 True + 119.0592 909 [C7H6N2+H]+ 119.060377 0.001(9.89) N#CC1=CC=C(N)C=C1 True + 130.0388 984 [C7H9N3-5H]+ 130.03996 0(8.9) NC(=N)Nc1ccccc1 True + 144.0539 999 [C8H7N3-H]+ 144.055622 0.002(11.95) N#CC1=CC=C(C=C1)NC=N True + 161.0826 100 [C8H8N4+H]+ 161.082167 0(2.69) N#CC1=CC=C(C=C1)NC(=N)N True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 43.0287 57.2812 572 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02186.txt b/MSSJ/MSBNK-MSSJ-MSJ02186.txt index 53a39d6d806..38668731397 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02186.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02186.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02186 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,17 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0f6x-9800000000-f24ead6241b72e97bb15 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0286 579 [CH4N2-H]+ 43.029075 0(11.05) N=CN True + 75.0222 761 [C6H6-3H]+ 75.022928 0.001(9.7) C=1C=CC=CC1 True + 78.0344 94 [C6H6]+ 78.046403 0.012(153.81) C=1C=CC=CC1 False + 90.0331 804 [C6H7N-3H]+ 90.033822 0.001(8.02) NC=1C=CC=CC1 True + 92.049 486 [C6H7N-H]+ 92.049472 0(5.13) NC=1C=CC=CC1 True + 102.0326 855 [C7H5N-H]+ 102.033825 0.001(12) N#CC=1C=CC=CC1 True + 117.0438 771 [C7H6N2-H]+ 117.044727 0.001(7.92) N#CC1=CC=C(N)C=C1 True + 119.0601 328 [C7H6N2+H]+ 119.060377 0(2.33) N#CC1=CC=C(N)C=C1 True + 130.0387 999 [C7H9N3-5H]+ 130.03996 0.001(9.7) NC(=N)Nc1ccccc1 True + 144.0546 724 [C8H7N3-H]+ 144.055622 0.001(7.09) N#CC1=CC=C(C=C1)NC=N True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 43.0286 57.9875 579 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02187.txt b/MSSJ/MSBNK-MSSJ-MSJ02187.txt index 3933c9e737e..fe435371cdb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02187.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02187.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02187 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,14 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0ufu-9300000000-a09ad85730e5abdfd397 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0286 651 [CH4N2-H]+ 43.029075 0(11.05) N=CN True + 74.0152 206 [C6H6-4H]+ 74.015103 0(1.32) C=1C=CC=CC1 False + 75.022 849 [C6H6-3H]+ 75.022928 0.001(12.36) C=1C=CC=CC1 True + 90.0331 848 [C6H7N-3H]+ 90.033822 0.001(8.02) NC=1C=CC=CC1 True + 102.0327 999 [C7H5N-H]+ 102.033825 0.001(11.02) N#CC=1C=CC=CC1 True + 117.0449 154 [C7H6N2-H]+ 117.044727 0(1.48) N#CC1=CC=C(N)C=C1 True + 130.0392 655 [C7H9N3-5H]+ 130.03996 0(5.8) NC(=N)Nc1ccccc1 True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 39.0231 14.9308 149 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02188.txt b/MSSJ/MSBNK-MSSJ-MSJ02188.txt index 3cb659068fb..2268cf76d0e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02188.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02188.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02188 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,13 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 161.08216 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0fbc-9100000000-ba749ac0553dd807bd76 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0286 779 [CH4N2-H]+ 43.029075 0(11.05) N=CN True + 74.0145 864 [C6H6-4H]+ 74.015103 0.001(8.14) C=1C=CC=CC1 False + 75.0218 999 [C6H6-3H]+ 75.022928 0.001(15.03) C=1C=CC=CC1 True + 90.0336 407 [C6H7N-3H]+ 90.033822 0(2.47) NC=1C=CC=CC1 True + 102.0332 667 [C7H5N-H]+ 102.033825 0.001(6.12) N#CC=1C=CC=CC1 True + 130.0405 108 [C7H9N3-5H]+ 130.03996 0(4.2) NC(=N)Nc1ccccc1 True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 39.0229 33.9403 339 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02189.txt b/MSSJ/MSBNK-MSSJ-MSJ02189.txt index 7da14199d79..acdd8a603c2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02189.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02189.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02190.txt b/MSSJ/MSBNK-MSSJ-MSJ02190.txt index f1a74dd2129..10d66aca903 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02190.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02190.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02190 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-066r-0900000000-e2ef692ebac217933980 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.014 81 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True + 117.0453 999 [C7H6N2-H]- 117.045824 0.001(4.48) N#CC1=CC=C(N)C=C1 True + 159.0671 931 [C8H8N4-H]- 159.067614 0.001(3.23) N#CC1=CC=C(C=C1)NC(=N)N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 41.014 8.0991 81 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02191.txt b/MSSJ/MSBNK-MSSJ-MSJ02191.txt index b66e2306049..e432e921b9b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02191.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02191.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02191 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-0900000000-a8dbe7ca34e27c4a2003 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.014 44 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True + 117.0454 999 [C7H6N2-H]- 117.045824 0(3.62) N#CC1=CC=C(N)C=C1 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 41.014 4.4527 44 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02192.txt b/MSSJ/MSBNK-MSSJ-MSJ02192.txt index 08303796fd8..0666abcfb3e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02192.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02192.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02192 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-0900000000-1eabd08ef0ec26976a3e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.014 45 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True + 117.0453 999 [C7H6N2-H]- 117.045824 0.001(4.48) N#CC1=CC=C(N)C=C1 True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 41.014 4.4598 45 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02193.txt b/MSSJ/MSBNK-MSSJ-MSJ02193.txt index bd3845a2129..2fff5fd4e0e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02193.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02193.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02193 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014i-2900000000-c14d7f134bd17be76d95 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.014 116 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True + 90.0343 108 [C6H7N-3H]- 90.03492 0.001(6.88) NC=1C=CC=CC1 True + 115.0296 77 [C7H6N2-3H]- 115.030174 0.001(4.99) N#CC1=CC=C(N)C=C1 True + 117.0452 999 [C7H6N2-H]- 117.045824 0.001(5.33) N#CC1=CC=C(N)C=C1 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 41.014 11.6544 116 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02194.txt b/MSSJ/MSBNK-MSSJ-MSJ02194.txt index b75c5cfc2e9..eb5d75ff962 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02194.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02194.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02194 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014l-9800000000-cf9fd7df9cdf1a1fdf9a +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0187 46 [CH4N2-4H]- 40.006697 0.012(299.93) N=CN False + 41.0139 606 [CH4N2-3H]- 41.014522 0.001(15.17) N=CN True + 90.0343 363 [C6H7N-3H]- 90.03492 0.001(6.88) NC=1C=CC=CC1 True + 115.0295 327 [C7H6N2-3H]- 115.030174 0.001(5.86) N#CC1=CC=C(N)C=C1 True + 117.0452 999 [C7H6N2-H]- 117.045824 0.001(5.33) N#CC1=CC=C(N)C=C1 True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 40.0187 4.6022 46 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02195.txt b/MSSJ/MSBNK-MSSJ-MSJ02195.txt index 9c2c7f178e0..209107167f9 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02195.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02195.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02195 -RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Cyanophenylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12) CH$LINK: CAS 5637-42-3 CH$LINK: CHEMSPIDER 14659069 CH$LINK: INCHIKEY BTDGLZSKNFJBER-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 17747914 +CH$LINK: PUBCHEM CID:17747914 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,13 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 159.0676 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9200000000-f9117e533bdd78291467 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0062 72 [CH4N2-4H]- 40.006697 0(12.43) N=CN False + 40.0186 74 [CH4N2-4H]- 40.006697 0.012(297.43) N=CN False + 41.014 999 [CH4N2-3H]- 41.014522 0.001(12.74) N=CN True + 90.0343 253 [C6H7N-3H]- 90.03492 0.001(6.88) NC=1C=CC=CC1 True + 115.0295 281 [C7H6N2-3H]- 115.030174 0.001(5.86) N#CC1=CC=C(N)C=C1 True + 117.0452 222 [C7H6N2-H]- 117.045824 0.001(5.33) N#CC1=CC=C(N)C=C1 True PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 40.0062 7.2016 72 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02196.txt b/MSSJ/MSBNK-MSSJ-MSJ02196.txt index defb09bcf41..ff23e7d5e4a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02196.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02196.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02197.txt b/MSSJ/MSBNK-MSSJ-MSJ02197.txt index 8282653146b..cbdfd4c82a2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02197.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02197.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02197 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0udi-0090000000-6034e677508a7a739444 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 209.1509 229 [C9H18N6-H]+ 209.150913 0(0.06) N#CNC(=N)NCCCCCCNC=N True + 251.1704 999 [C10H18N8+H]+ 251.172712 0.002(9.21) N#CNC(=N)NCCCCCCNC(=N)NC#N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 209.1509 22.9119 229 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02198.txt b/MSSJ/MSBNK-MSSJ-MSJ02198.txt index a65a5667656..c6e8a0a701a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02198.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02198.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02198 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,16 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-1790000000-f061384f77db07144d48 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 45.0468 30 [CH4N2+H]+ 45.044725 0.002(46.06) N=CN True + 55.0565 13 [C4H10-3H]+ 55.054227 0.002(41.28) CCCC True + 85.0532 18 [C2H4N4+H]+ 85.050871 0.002(27.38) N#CNC(=N)N True + 98.0985 105 [C6H15N-3H]+ 98.096422 0.002(21.19) NCCCCCC True + 125.1087 283 [C7H16N2-3H]+ 125.107324 0.001(11) N=CNCCCCCC True + 139.0746 52 [C6H12N4-H]+ 139.097828 0.023(167.02) N#CNC(=N)NCCCC True + 167.1299 342 [C8H16N4-H]+ 167.129123 0.001(4.65) N#CNC(=N)NCCCCCC True + 209.15 999 [C9H18N6-H]+ 209.150913 0.001(4.36) N#CNC(=N)NCCCCCCNC=N True + 251.1726 213 [C10H18N8+H]+ 251.172712 0(0.45) N#CNC(=N)NCCCCCCNC(=N)NC#N True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 45.0468 3.0382 30 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02199.txt b/MSSJ/MSBNK-MSSJ-MSJ02199.txt index c1b2f816926..acce2b34a6a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02199.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02199.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02199 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,25 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-004i-5900000000-7ab403d1160f20e21d82 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0357 12 [CH3N+H]+ 30.033825 0.002(62.43) N=C True + 43.0312 53 [CH2N2+H]+ 43.029074 0.002(49.41) N#CN True + 45.0468 49 [CH4N2+H]+ 45.044725 0.002(46.06) N=CN True + 55.0562 219 [C4H10-3H]+ 55.054227 0.002(35.83) CCCC True + 68.0266 36 [C2H3N3-H]+ 68.024326 0.002(33.43) N#CNC=N True + 70.0423 34 [C2H3N3+H]+ 70.039976 0.002(33.18) N#CNC=N True + 70.0675 23 [C2H3N3+H]+ 70.039976 0.028(392.82) N#CNC=N True + 81.0722 34 [C3H7N3-4H]+ 81.032147 0.04(494.05) N#CNCNC False + 82.0674 37 [C3H7N3-3H]+ 82.039972 0.027(334.22) N#CNCNC True + 83.0877 133 [C2H4N4-H]+ 83.035221 0.052(631.61) N#CNC(=N)N True + 85.053 143 [C2H4N4+H]+ 85.050871 0.002(25.03) N#CNC(=N)N True + 96.0831 42 [C4H9N3-3H]+ 96.05562 0.027(286.01) N#CNCNCC True + 98.0984 286 [C6H15N-3H]+ 98.096422 0.002(20.17) NCCCCCC True + 123.0938 32 [C6H13N3-4H]+ 123.079098 0.015(119.44) N#CNCNCCCC False + 125.1084 999 [C7H16N2-3H]+ 125.107324 0.001(8.6) N=CNCCCCCC True + 139.0746 65 [C6H12N4-H]+ 139.097828 0.023(167.02) N#CNC(=N)NCCCC True + 167.1302 471 [C8H16N4-H]+ 167.129123 0.001(6.44) N#CNC(=N)NCCCCCC True + 209.152 87 [C9H18N6-H]+ 209.150913 0.001(5.2) N#CNC(=N)NCCCCCCNC=N True PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 30.0357 1.2465 12 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02200.txt b/MSSJ/MSBNK-MSSJ-MSJ02200.txt index 8c320db3682..3fa8d6a7605 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02200.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02200.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02200 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,21 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-9200000000-6f94c7f968f20614d67f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0357 54 [CH3N+H]+ 30.033825 0.002(62.43) N=C True + 41.0407 33 [CH2N2-H]+ 41.013424 0.027(664.62) N#CN True + 43.0311 218 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True + 55.0313 37 [C2H6N2-3H]+ 55.029073 0.002(40.47) N=CNC True + 55.056 999 [C4H10-3H]+ 55.054227 0.002(32.2) CCCC True + 68.0265 173 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True + 81.0721 96 [C3H7N3-4H]+ 81.032147 0.04(492.81) N#CNCNC False + 82.0674 104 [C3H7N3-3H]+ 82.039972 0.027(334.22) N#CNCNC True + 83.0877 186 [C2H4N4-H]+ 83.035221 0.052(631.61) N#CNC(=N)N True + 85.053 272 [C2H4N4+H]+ 85.050871 0.002(25.03) N#CNC(=N)N True + 96.083 66 [C4H9N3-3H]+ 96.05562 0.027(284.97) N#CNCNCC True + 98.0984 371 [C6H15N-3H]+ 98.096422 0.002(20.17) NCCCCCC True + 125.109 501 [C7H16N2-3H]+ 125.107324 0.002(13.4) N=CNCCCCCC True + 167.1307 113 [C8H16N4-H]+ 167.129123 0.002(9.43) N#CNC(=N)NCCCCCC True PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 30.0357 5.411 54 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02201.txt b/MSSJ/MSBNK-MSSJ-MSJ02201.txt index 9163fad09d1..575c0ebde65 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02201.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02201.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02201 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,17 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-9000000000-ac3f244be576c143f610 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0357 62 [CH3N+H]+ 30.033825 0.002(62.43) N=C True + 39.025 53 [C2H7N-6H]+ 39.010351 0.015(375.37) N(C)C False + 41.0407 72 [CH2N2-H]+ 41.013424 0.027(664.62) N#CN True + 43.0311 268 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True + 55.0313 69 [C2H6N2-3H]+ 55.029073 0.002(40.47) N=CNC True + 55.0561 999 [C4H10-3H]+ 55.054227 0.002(34.02) CCCC True + 68.0265 262 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True + 81.0722 61 [C3H7N3-4H]+ 81.032147 0.04(494.05) N#CNCNC False + 85.0531 134 [C2H4N4+H]+ 85.050871 0.002(26.21) N#CNC(=N)N True + 98.0987 137 [C6H15N-3H]+ 98.096422 0.002(23.23) NCCCCCC True PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 30.0357 6.2205 62 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02202.txt b/MSSJ/MSBNK-MSSJ-MSJ02202.txt index ecfa00c0fa8..d5d75eff784 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02202.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02202.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02202 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,18 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 251.17269 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-9000000000-46a761d52ad69902288a +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0357 83 [CH3N+H]+ 30.033825 0.002(62.43) N=C True + 39.025 127 [C2H7N-6H]+ 39.010351 0.015(375.37) N(C)C False + 41.0406 136 [CH2N2-H]+ 41.013424 0.027(662.18) N#CN True + 43.0311 400 [CH2N2+H]+ 43.029074 0.002(47.09) N#CN True + 53.0408 51 [C2H4N2-3H]+ 53.013425 0.027(516.11) N#CNC True + 55.0313 112 [C2H6N2-3H]+ 55.029073 0.002(40.47) N=CNC True + 55.0561 999 [C4H10-3H]+ 55.054227 0.002(34.02) CCCC True + 68.0265 442 [C2H3N3-H]+ 68.024326 0.002(31.96) N#CNC=N True + 83.0627 57 [C2H4N4-H]+ 83.035221 0.027(330.83) N#CNC(=N)N True + 85.0532 81 [C2H4N4+H]+ 85.050871 0.002(27.38) N#CNC(=N)N True + 98.0987 63 [C6H15N-3H]+ 98.096422 0.002(23.23) NCCCCCC True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 30.0357 8.3448 83 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02203.txt b/MSSJ/MSBNK-MSSJ-MSJ02203.txt index c0fd6fd466a..9e47b5584d5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02203.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02203.txt @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02204.txt b/MSSJ/MSBNK-MSSJ-MSJ02204.txt index 44aa71a6cd5..74c44aeb22b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02204.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02204.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02204 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0002-0090000000-be3142f574d487db93da +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 207.1364 394 [C9H18N6-3H]- 207.13636 0(0.19) N#CNC(=N)NCCCCCCNC=N True + 249.1581 999 [C10H18N8-H]- 249.158159 0(0.24) N#CNC(=N)NCCCCCCNC(=N)NC#N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 207.1364 39.4027 394 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02205.txt b/MSSJ/MSBNK-MSSJ-MSJ02205.txt index 70ec1c0a694..11caee90ddf 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02205.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02205.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02205 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,12 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-066r-0950000000-d34d6d4be9279a74c8cf +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0146 51 [CH2N2-H]- 41.014521 0(1.93) N#CN True + 66.0098 18 [C2H3N3-3H]- 66.009773 0(0.41) N#CNC=N True + 123.0929 35 [C7H16N2-5H]- 123.092771 0(1.05) N=CNCCCCCC True + 165.1146 999 [C8H16N4-3H]- 165.11457 0(0.18) N#CNC(=N)NCCCCCC True + 207.1363 619 [C9H18N6-3H]- 207.13636 0(0.29) N#CNC(=N)NCCCCCCNC=N True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 41.0146 5.1054 51 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02206.txt b/MSSJ/MSBNK-MSSJ-MSJ02206.txt index 3efc5bc83de..06b196ecc07 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02206.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02206.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02206 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,11 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-014l-6900000000-b9fedbb65b86e9e5858b +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0146 888 [CH2N2-H]- 41.014521 0(1.93) N#CN True + 66.0098 66 [C2H3N3-3H]- 66.009773 0(0.41) N#CNC=N True + 123.0928 355 [C7H16N2-5H]- 123.092771 0(0.24) N=CNCCCCCC True + 165.1145 999 [C8H16N4-3H]- 165.11457 0(0.43) N#CNC(=N)NCCCCCC True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 41.0146 88.8839 888 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02207.txt b/MSSJ/MSBNK-MSSJ-MSJ02207.txt index bb460d046ff..f02db393a33 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02207.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02207.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02207 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,10 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-27252dcc4569fce6d683 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0146 999 [CH2N2-H]- 41.014521 0(1.93) N#CN True + 66.0099 62 [C2H3N3-3H]- 66.009773 0(1.92) N#CNC=N True + 123.0928 116 [C7H16N2-5H]- 123.092771 0(0.24) N=CNCCCCCC True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 41.0146 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02208.txt b/MSSJ/MSBNK-MSSJ-MSJ02208.txt index 15d309b8720..20a84facfdc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02208.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02208.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02208 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-fe5546477027d9ecc5f0 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0146 999 [CH2N2-H]- 41.014521 0(1.93) N#CN True + 66.0099 72 [C2H3N3-3H]- 66.009773 0(1.92) N#CNC=N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 41.0146 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02209.txt b/MSSJ/MSBNK-MSSJ-MSJ02209.txt index 47d1ac01944..4e8b426c069 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02209.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02209.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02209 -RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: 1,6-Di(Cyanoguanidino)hexane; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2021.10.06 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -15,7 +15,7 @@ CH$IUPAC: InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2 CH$LINK: CAS 15894-70-9 CH$LINK: CHEMSPIDER 76812 CH$LINK: INCHIKEY YXZZOMVBHPCKMM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 85172 +CH$LINK: PUBCHEM CID:85172 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -25,6 +25,9 @@ AC$MASS_SPECTROMETRY: IONIZATION ESI MS$FOCUSED_ION: PRECURSOR_M/Z 249.15813 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-9000000000-f0487181d4d724288b05 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0146 999 [CH2N2-H]- 41.014521 0(1.93) N#CN True + 66.0099 81 [C2H3N3-3H]- 66.009773 0(1.92) N#CNC=N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 41.0146 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02210.txt b/MSSJ/MSBNK-MSSJ-MSJ02210.txt index 48e17336424..07b96eec612 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02210.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02210.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02211.txt b/MSSJ/MSBNK-MSSJ-MSJ02211.txt index 41cea4fc13d..ce1162ca13f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02211.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02211.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02211 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,15 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-001i-0059000000-05c60f2c442a63e9803a +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 122.061 6 [C6H11NO2-7H]+ 122.023656 0.037(305.95) OC(=CC(=NOC)C)C True + 138.0556 26 [C7H13NO2-5H]+ 138.054961 0.001(4.63) OC(=CC(=NOC)CC)C True + 140.0715 13 [C7H13NO2-3H]+ 140.070611 0.001(6.34) OC=CC(=NOCC)CC True + 164.0714 12 [C8H13NO3-7H]+ 164.034215 0.037(226.64) O=C(C(=C(O)C)C(=NOC)C)C True + 166.0876 8 [C8H13NO3-5H]+ 166.049865 0.038(227.2) O=C(C(=CO)C(=NOC)CC)C True + 267.1625 10 [C17H25NO2-8H]+ 267.125389 0.037(138.91) OC(=CC(=NOC)C)CC(C=1C(=CC(=CC1C)C)C)C False + 284.1634 450 [C17H21NO3-3H]+ 284.128106 0.035(124.2) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True + 330.2042 999 [C20H27NO3+H]+ 330.206373 0.002(6.58) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 122.061 0.5844 6 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02212.txt b/MSSJ/MSBNK-MSSJ-MSJ02212.txt index 404a13b85f4..572626f0317 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02212.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02212.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02212 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,21 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-001r-0690000000-d83be2c45122806e91a1 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 96.0451 85 [C4H7NO2-5H]+ 96.008002 0.037(386.25) OC=CC=NOC True + 98.0607 58 [C4H7NO2-3H]+ 98.023652 0.037(377.8) OC=CC=NOC True + 110.0609 47 [C5H9NO2-5H]+ 110.023658 0.037(338.38) OC=CC=NOCC True + 113.0846 26 [C6H8O2+H]+ 113.059706 0.025(220.14) O=C1C=C(O)CCC1 True + 122.0607 108 [C6H11NO2-7H]+ 122.023656 0.037(303.49) OC(=CC(=NOC)C)C True + 133.1021 29 [C10H14-H]+ 133.101169 0.001(6.99) C=1C(=CC(=C(C1C)C)C)C True + 136.0767 57 [C6H9NO3-7H]+ 136.002919 0.074(542.2) O=C(C(=CO)C=NOC)C True + 138.0548 495 [C7H13NO2-5H]+ 138.054961 0(1.17) OC(=CC(=NOC)CC)C True + 152.0714 50 [C7H11NO3-5H]+ 152.034225 0.037(244.46) O=CC(=CO)C(=NOC)CC True + 164.0711 140 [C8H13NO3-7H]+ 164.034215 0.037(224.81) O=C(C(=C(O)C)C(=NOC)C)C True + 166.087 45 [C8H13NO3-5H]+ 166.049865 0.037(223.59) O=C(C(=CO)C(=NOC)CC)C True + 267.1621 149 [C17H25NO2-8H]+ 267.125389 0.037(137.41) OC(=CC(=NOC)C)CC(C=1C(=CC(=CC1C)C)C)C False + 284.1634 999 [C17H21NO3-3H]+ 284.128106 0.035(124.2) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True + 330.2067 98 [C20H27NO3+H]+ 330.206373 0(0.99) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 96.0451 8.5087 85 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02213.txt b/MSSJ/MSBNK-MSSJ-MSJ02213.txt index eac9b540170..ea7c9e1c433 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02213.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02213.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02213 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000j-4910000000-a33c717003c333ceb460 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 72.0447 95 [C3H7NO-H]+ 72.044391 0(4.29) N(OCC)=C True + 82.0656 54 [C3H5NO2-5H]+ 81.992354 0.073(892.52) ON=CC=CO True + 96.0444 481 [C4H7NO2-5H]+ 96.008002 0.036(378.97) OC=CC=NOC True + 98.0602 310 [C4H7NO2-3H]+ 98.023652 0.037(372.71) OC=CC=NOC True + 110.0603 131 [C5H9NO2-5H]+ 110.023658 0.037(332.93) OC(=CC=NOC)C True + 122.0603 205 [C5H7NO3-7H]+ 121.987263 0.073(598.36) O=CC(=CO)C=NOC True + 133.1015 104 [C10H14-H]+ 133.101169 0(2.49) C=1C(=CC(=C(C1C)C)C)C True + 136.0759 91 [C6H9NO3-7H]+ 136.002919 0.073(536.33) O=C(C(=CO)C=NOC)C True + 138.0544 999 [C6H9NO3-5H]+ 138.018569 0.036(259.54) O=C(C(=CO)C=NOC)C True + 152.0707 147 [C7H11NO3-5H]+ 152.034225 0.036(239.86) O=C(C(C=NOC)=C(O)C)C True + 164.0708 121 [C8H13NO3-7H]+ 164.034215 0.037(222.98) O=C(C(=C(O)C)C(=NOC)C)C True + 267.1622 100 [C16H21NO3-8H]+ 267.088981 0.073(274.06) O=C(C(=CO)C=NOC)CCC=1C(=CC(=CC1C)C)C False + 284.1646 126 [C17H21NO3-3H]+ 284.128106 0.036(128.42) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 72.0447 9.4623 95 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02214.txt b/MSSJ/MSBNK-MSSJ-MSJ02214.txt index 7cadb036318..7c1f2e37fa1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02214.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02214.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02214 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,23 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-9500000000-c8e9a1021f02015110d3 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0179 38 [C2H4O-H]+ 43.017841 0(1.37) O=CC True + 67.0181 117 [C3H4O2-5H]+ 66.98146 0.037(546.72) O=CC=CO True + 72.0445 382 [C3H7NO-H]+ 72.044391 0(1.51) N(OC)=CC True + 82.0656 127 [C3H5NO2-5H]+ 81.992354 0.073(892.52) ON=CC=CO True + 94.0657 129 [C4H7NO2-7H]+ 93.992352 0.073(779.75) OC=CC=NOC True + 96.0444 999 [C4H7NO2-5H]+ 96.008002 0.036(378.97) OC=CC=NOC True + 98.0602 684 [C4H7NO2-3H]+ 98.023652 0.037(372.71) OC=CC=NOC True + 105.0701 123 [C8H10-H]+ 105.069873 0(2.16) C=1C=C(C=C(C1)C)C True + 110.0604 170 [C5H9NO2-5H]+ 110.023658 0.037(333.84) OC=CC(=NOC)C True + 122.0602 175 [C5H7NO3-7H]+ 121.987263 0.073(597.55) O=CC(=CO)C=NOC True + 133.1014 214 [C10H14-H]+ 133.101169 0(1.73) C=1C(=CC(=C(C1C)C)C)C True + 135.0441 72 [C10H14+H]+ 135.116819 0.073(538.49) C=1C(=CC(=C(C1C)C)C)C True + 138.0551 564 [C6H9NO3-5H]+ 138.018569 0.037(264.61) O=CC(=CO)C(=NOC)C True + 145.1016 106 [C11H16-3H]+ 145.101175 0(2.93) C=1C(=CC(=C(C1C)CC)C)C True + 152.0708 155 [C7H11NO3-5H]+ 152.034225 0.037(240.52) O=CC(=CO)C(=NOC)CC True + 207.1167 96 [C13H18O2+H]+ 207.137953 0.021(102.61) O=CCC(C1=CC=C(C=C1C)C)CCO True PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 43.0179 3.8381 38 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02215.txt b/MSSJ/MSBNK-MSSJ-MSJ02215.txt index 160815afbc4..7e6e4b7bae6 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02215.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02215.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02215 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,32 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-9300000000-8823c44b1a1c5b148ecb +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0339 33 [H3NO-3H]+ 29.997442 0.036(1213.91) ON True + 39.0231 46 [C2H4O-5H]+ 38.986541 0.037(936.86) OC=C True + 42.0341 50 [CH3NO-3H]+ 41.997442 0.037(872.11) ON=C True + 43.0182 95 [C2H4O-H]+ 43.017841 0(8.35) O=CC True + 56.05 66 [C2H5NO-3H]+ 56.01309 0.037(658.53) N(OC)=C True + 67.0182 172 [C3H4O2-5H]+ 66.98146 0.037(548.21) O=CC=CO True + 68.0499 220 [C3H7NO-5H]+ 68.013091 0.037(540.91) N(OC)=CC True + 72.0445 619 [C3H7NO-H]+ 72.044391 0(1.51) N(OCC)=C True + 82.0657 167 [C3H5NO2-5H]+ 81.992354 0.073(893.74) ON=CC=CO True + 91.0549 100 [C7H8-H]+ 91.054226 0.001(7.41) C=1C=CC(=CC1)C True + 94.0659 152 [C4H7NO2-7H]+ 93.992352 0.074(781.87) OC=CC=NOC True + 96.0446 999 [C4H7NO2-5H]+ 96.008002 0.037(381.05) OC=CC=NOC True + 98.0603 817 [C4H7NO2-3H]+ 98.023652 0.037(373.73) OC=CC=NOC True + 105.0706 242 [C8H10-H]+ 105.069873 0.001(6.91) C=1C=C(C=C(C1)C)C True + 110.0607 144 [C5H9NO2-5H]+ 110.023658 0.037(336.56) OC=CC=NOCC True + 117.0706 49 [C9H12-3H]+ 117.069879 0.001(6.16) C=1C=C(C(=CC1C)C)C True + 122.0604 102 [C5H7NO3-7H]+ 121.987263 0.073(599.18) O=CC(=CO)C=NOC True + 130.0778 93 [C6H11NO2+H]+ 130.086256 0.008(65.01) OC=CC(=NOC)CC True + 133.1016 238 [C10H14-H]+ 133.101169 0(3.24) C=1C(=CC(=C(C1C)C)C)C True + 135.0447 116 [C10H14+H]+ 135.116819 0.072(534.04) C=1C(=CC(=C(C1C)C)C)C True + 138.0555 168 [C6H9NO3-5H]+ 138.018569 0.037(267.51) O=CC(=CO)C(=NOC)C True + 143.0859 64 [C7H13NO2]+ 143.094086 0.008(57.21) OC=CC(=NOCC)CC False + 145.1023 78 [C11H16-3H]+ 145.101175 0.001(7.76) C=1C(=CC(=C(C1C)CC)C)C True + 152.0708 80 [C7H11NO3-5H]+ 152.034225 0.037(240.52) O=CC(=CO)C(=NOC)CC True + 207.1171 84 [C13H18O2+H]+ 207.137953 0.021(100.68) O=CCC(C1=CC=C(C=C1C)C)CCO True PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 30.0339 3.3086 33 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02216.txt b/MSSJ/MSBNK-MSSJ-MSJ02216.txt index 4b58540a1f1..fba93c08fd4 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02216.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02216.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02216 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,39 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-9300000000-3961dc5933de1c657cf3 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.0341 128 [H3NO-3H]+ 29.997442 0.037(1220.56) ON True + 39.0234 140 [C2H4O-5H]+ 38.986541 0.037(944.54) OC=C True + 41.039 116 [C2H4O-3H]+ 41.002191 0.037(896.93) O=CC True + 42.034 130 [CH3NO-3H]+ 41.997442 0.037(869.73) ON=C True + 43.0181 229 [C2H4O-H]+ 43.017841 0(6.02) O=CC True + 53.0389 67 [C3H6O-5H]+ 53.002193 0.037(692.09) OC(=C)C True + 56.0498 178 [C2H5NO-3H]+ 56.01309 0.037(654.96) N(OC)=C True + 65.0392 76 [C4H8O-7H]+ 65.002194 0.037(568.98) OC=CCC True + 67.0185 186 [C3H4O2-5H]+ 66.98146 0.037(552.69) O=CC=CO True + 67.0425 69 [C3H4O2-5H]+ 66.98146 0.061(910.47) O=CC=CO True + 68.0502 447 [C3H7NO-5H]+ 68.013091 0.037(545.32) N(OC)=CC True + 72.0449 834 [C3H7NO-H]+ 72.044391 0.001(7.06) N(OCC)=C True + 77.0387 160 [C5H8O-7H]+ 77.002194 0.037(473.86) O=C(C=CC)C True + 79.0548 84 [C5H8O-5H]+ 79.017844 0.037(467.47) O=C(C=CC)C True + 82.0656 193 [C3H5NO2-5H]+ 81.992354 0.073(892.52) ON=CC=CO True + 91.055 211 [C7H8-H]+ 91.054226 0.001(8.51) C=1C=CC(=CC1)C True + 94.0663 172 [C4H7NO2-7H]+ 93.992352 0.074(786.12) OC=CC=NOC True + 96.0449 999 [C4H7NO2-5H]+ 96.008002 0.037(384.17) OC=CC=NOC True + 98.0607 920 [C4H7NO2-3H]+ 98.023652 0.037(377.8) OC=CC=NOC True + 103.0554 81 [C8H10-3H]+ 103.054223 0.001(11.42) C=1C=C(C=C(C1)C)C True + 105.0708 470 [C8H10-H]+ 105.069873 0.001(8.82) C=1C=C(C=C(C1)C)C True + 110.0611 122 [C5H9NO2-5H]+ 110.023658 0.037(340.19) OC=CC=NOCC True + 115.055 165 [C6H10O2+H]+ 115.075354 0.02(176.9) O=CC(=CO)CCC True + 117.0709 113 [C9H12-3H]+ 117.069879 0.001(8.72) C=1C=C(C(=CC1C)C)C True + 128.0631 151 [C6H11NO2-H]+ 128.070606 0.008(58.61) OC=CC(=NOC)CC True + 129.0704 186 [C7H12O2+H]+ 129.091001 0.021(159.61) O=C(C(=CO)CCC)C True + 133.1018 236 [C10H14-H]+ 133.101169 0.001(4.74) C=1C(=CC(=C(C1C)C)C)C True + 135.0443 100 [C10H14+H]+ 135.116819 0.073(537) C=1C(=CC(=C(C1C)C)C)C True + 143.0858 107 [C7H13NO2]+ 143.094086 0.008(57.91) OC=CC(=NOCC)CC False + 165.0701 99 [C8H13NO3-6H]+ 165.04204 0.028(169.99) O=C(C(=CO)C(=NOC)CC)C False + 167.0865 78 [C8H13NO3-4H]+ 167.05769 0.029(172.43) O=CC(=CO)C(=NOCC)CC False + 192.0936 142 [C11H17NO2-3H]+ 192.101907 0.008(43.25) O=C1C(=CCCC1)C(=NOCC)CC True PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 30.0341 12.7657 128 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02217.txt b/MSSJ/MSBNK-MSSJ-MSJ02217.txt index 569323589b3..e371990e5f2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02217.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02217.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02218.txt b/MSSJ/MSBNK-MSSJ-MSJ02218.txt index 2627aa398eb..48775a0d087 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02218.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02218.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02218 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-004i-0009000000-a406af238571df341cba +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 254.1181 54 [C16H23NO2-7H]- 254.118655 0.001(2.19) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True + 282.149 25 [C17H21NO3-5H]- 282.113554 0.035(125.63) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True + 284.1647 23 [C18H27NO2-5H]- 284.165617 0.001(3.23) OC(=CC(=NOCC)CC)CCC=1C(=CC(=CC1C)C)C True + 328.1901 999 [C20H27NO3-H]- 328.19182 0.002(5.24) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 254.1181 5.4492 54 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02219.txt b/MSSJ/MSBNK-MSSJ-MSJ02219.txt index 3a8925b8c00..092807271eb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02219.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02219.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02219 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0ugi-0093000000-01dcf2cd44203980a5d6 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 254.1173 999 [C16H23NO2-7H]- 254.118655 0.001(5.33) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True + 282.1493 459 [C17H21NO3-5H]- 282.113554 0.036(126.69) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True + 284.1652 301 [C18H27NO2-5H]- 284.165617 0(1.47) OC(=CC(=NOCC)CC)CCC=1C(=CC(=CC1C)C)C True + 328.191 651 [C20H27NO3-H]- 328.19182 0.001(2.5) O=C1C(=C(O)CC(C=2C(=CC(=CC2C)C)C)C1)C(=NOCC)CC True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 254.1173 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02220.txt b/MSSJ/MSBNK-MSSJ-MSJ02220.txt index c8d3d42d4c1..14c43b51f7b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02220.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02220.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02220 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0udi-0090000000-84b8065918b07058e17e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 171.0813 22 [C12H16O-5H]- 171.081541 0(1.41) O=CCCC=1C(=CC(=CC1C)C)C True + 254.1171 999 [C16H23NO2-7H]- 254.118655 0.002(6.12) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True + 282.1494 190 [C17H21NO3-5H]- 282.113554 0.036(127.05) O=C1C(C=NOC)=C(O)CC(C=2C(=CC(=CC2C)C)C)C1 True + 284.1657 84 [C18H27NO2-5H]- 284.165617 0(0.29) OC(=CC(=NOCC)CC)CCC=1C(=CC(=CC1C)C)C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 171.0813 2.2212 22 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02221.txt b/MSSJ/MSBNK-MSSJ-MSJ02221.txt index 8d4ae0a7b27..dca1213156e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02221.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02221.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02221 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0udi-0090000000-4cede8efb1758f07db84 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 134.0242 18 [C6H9NO3-9H]- 133.988366 0.036(267.37) O=C(C(=CO)C=NOC)C True + 171.0813 39 [C12H16O-5H]- 171.081541 0(1.41) O=CCCC=1C(=CC(=CC1C)C)C True + 187.1127 17 [C13H18O-3H]- 187.112846 0(0.78) O=CCC(C=1C(=CC(=CC1C)C)C)C True + 212.1083 60 [C14H19NO-5H]- 212.108091 0(0.99) N=CC=C(O)CCC=1C(=CC(=CC1C)C)C True + 254.1177 999 [C16H23NO2-7H]- 254.118655 0.001(3.76) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 134.0242 1.8031 18 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02222.txt b/MSSJ/MSBNK-MSSJ-MSJ02222.txt index 845e7c6d864..32e89c50a2f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02222.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02222.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02222 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,14 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0udi-0190000000-f2434e4c23a1b957e2ad +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0191 26 [CH3NO-5H]- 39.982889 0.036(904.85) ON=C True + 41.0029 29 [C2H4O-3H]- 41.003288 0(9.46) O=CC True + 65.9982 45 [C3H7NO-7H]- 65.998538 0(5.12) N(OC)=CC True + 134.0242 92 [C6H9NO3-9H]- 133.988366 0.036(267.37) O=C(C(=CO)C=NOC)C True + 171.0814 90 [C12H16O-5H]- 171.081541 0(0.82) O=CCCC=1C(=CC(=CC1C)C)C True + 212.1079 178 [C14H19NO-5H]- 212.108091 0(0.9) N=CC=C(O)CCC=1C(=CC(=CC1C)C)C True + 254.1177 999 [C16H23NO2-7H]- 254.118655 0.001(3.76) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 40.0191 2.6447 26 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02223.txt b/MSSJ/MSBNK-MSSJ-MSJ02223.txt index ed702dba19a..50ad36e43a8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02223.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02223.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02223 -RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,12 +14,12 @@ CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13( CH$LINK: CAS 87820-88-0 CH$LINK: CHEMSPIDER 17215911 CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 135474890 +CH$LINK: PUBCHEM CID:135474890 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C @@ -31,13 +31,25 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0udi-0190000000-f2434e4c23a1b957e2ad -PK$NUM_PEAK: 7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 40.0187 227 [CH3NO-5H]- 39.982889 0.036(894.86) ON=C True + 65.9979 496 [C3H7NO-7H]- 65.998538 0.001(9.67) N(OC)=CC True + 120.0088 238 [C6H11NO2-9H]- 120.009103 0(2.52) OC(=CC(=NOC)C)C True + 134.0242 594 [C6H9NO3-9H]- 133.988366 0.036(267.37) O=C(C(=CO)C=NOC)C True + 171.0812 371 [C12H16O-5H]- 171.081541 0(1.99) O=CCCC=1C(=CC(=CC1C)C)C True + 194.0971 204 [C10H17NO3-5H]- 194.082273 0.015(76.39) O=C(C(=C(O)C)C(=NOCC)CC)C True + 212.1079 321 [C14H19NO-5H]- 212.108091 0(0.9) N=CC=C(O)CCC=1C(=CC(=CC1C)C)C True + 254.1187 999 [C16H23NO2-7H]- 254.118655 0(0.18) OC(=CC=NOCC)CCC=1C(=CC(=CC1C)C)C True +PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. - 40.0191 2.6447 26 - 41.0029 2.9052 29 - 65.9982 4.537 45 - 134.0242 9.2002 92 - 171.0814 8.9773 90 - 212.1079 17.8624 178 - 254.1177 100 999 + 40.0187 22.7513 227 + 41.0027 22.609 226 + 65.9979 49.6109 496 + 120.0088 23.8361 238 + 121.0162 8.8029 88 + 134.0242 59.4766 594 + 171.0812 37.0917 371 + 194.0971 20.3803 204 + 212.1079 32.1079 321 + 254.1187 100 999 // diff --git a/MSSJ/MSBNK-MSSJ-MSJ02224.txt b/MSSJ/MSBNK-MSSJ-MSJ02224.txt index 682f8750bc2..d47a855151f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02224.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02224.txt @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02225.txt b/MSSJ/MSBNK-MSSJ-MSJ02225.txt index 2c64ba5daa6..626ebb6592a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02225.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02225.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02225 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-014i-0900000000-2fe65439c62ad54f8a79 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 108.0457 7 [C7H9N+H]+ 108.080778 0.035(324.66) NC1=CC=CC(=C1)C True + 136.0399 166 [C8H9NO+H]+ 136.075697 0.036(263.14) O=CNC1=CC=CC(=C1)C True + 168.0658 999 [C8H9NO3+H]+ 168.065519 0(1.67) O=C(OC)NC=1C=CC=C(O)C1 True + 168.1043 4 [C8H9NO3+H]+ 168.065519 0.039(230.69) O=C(OC)NC=1C=CC=C(O)C1 True + 301.1166 34 [C16H16N2O4+H]+ 301.118299 0.002(5.64) O=C(OC1=CC=CC(=C1)NC(=O)OC)NC2=CC=CC(=C2)C True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 108.0457 0.7017 7 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02226.txt b/MSSJ/MSBNK-MSSJ-MSJ02226.txt index 50cae83dc07..bb44b6778a8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02226.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02226.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02226 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000i-0900000000-08a52aebd91747b6d6d1 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 93.0351 18 [C7H8+H]+ 93.069876 0.035(373.79) C=1C=CC(=CC1)C True + 108.0457 30 [C7H9N+H]+ 108.080778 0.035(324.66) NC1=CC=CC(=C1)C True + 136.0398 999 [C8H9NO+H]+ 136.075697 0.036(263.87) O=CNC1=CC=CC(=C1)C True + 136.068 10 [C8H9NO+H]+ 136.075697 0.008(56.57) O=CNC1=CC=CC(=C1)C True + 168.0663 398 [C8H9NO3+H]+ 168.065519 0.001(4.65) O=C(OC)NC=1C=CC=C(O)C1 True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 93.0351 1.8184 18 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02227.txt b/MSSJ/MSBNK-MSSJ-MSJ02227.txt index a7a36c76b3c..d7279e590ba 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02227.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02227.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02227 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000i-0900000000-b5d0236628b8ec3af836 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 93.0343 59 [C7H8+H]+ 93.069876 0.036(382.39) C=1C=CC(=CC1)C True + 108.045 142 [C7H9N+H]+ 108.080778 0.036(331.14) NC1=CC=CC(=C1)C True + 136.0394 999 [C8H9NO+H]+ 136.075697 0.036(266.81) O=CNC1=CC=CC(=C1)C True + 168.0663 32 [C8H9NO3+H]+ 168.065519 0.001(4.65) O=C(OC)NC=1C=CC=C(O)C1 True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 93.0343 5.9111 59 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02228.txt b/MSSJ/MSBNK-MSSJ-MSJ02228.txt index dac0940ae25..e8941b53d7c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02228.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02228.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02228 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-052r-2900000000-7ed92a2b7207c0e2f1db +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 93.0339 368 [C7H8+H]+ 93.069876 0.036(386.69) C=1C=CC(=CC1)C True + 108.0448 553 [C7H9N+H]+ 108.080778 0.036(332.99) NC1=CC=CC(=C1)C True + 136.0395 999 [C8H9NO+H]+ 136.075697 0.036(266.08) O=CNC1=CC=CC(=C1)C True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 65.0393 4.8369 48 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02229.txt b/MSSJ/MSBNK-MSSJ-MSJ02229.txt index 314f41a7426..2db27b74f7d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02229.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02229.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02229 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,13 +8,13 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4u-8900000000-2e93d2cedc51e224e1a8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 93.0344 860 [C7H8+H]+ 93.069876 0.035(381.32) C=1C=CC(=CC1)C True + 108.0452 999 [C7H9N+H]+ 108.080778 0.036(329.29) NC1=CC=CC(=C1)C True + 136.0405 707 [C8H9NO+H]+ 136.075697 0.035(258.72) O=CNC1=CC=CC(=C1)C True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0391 35.6586 356 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02230.txt b/MSSJ/MSBNK-MSSJ-MSJ02230.txt index 31328c93d08..db22666934d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02230.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02230.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02230 -RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Phenmedipham; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -8,18 +8,18 @@ COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI G CH$NAME: Phenmedipham CH$COMPOUND_CLASS: Non-natural product CH$FORMULA: C16H16N2O4 -CH$EXACT_MASS: 300.111 +CH$EXACT_MASS: 300.11101 CH$SMILES: COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 CH$IUPAC: InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) CH$LINK: CAS 13684-63-4 CH$LINK: CHEMSPIDER 23134 CH$LINK: INCHIKEY IDOWTHOLJBTAFI-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 24744 +CH$LINK: PUBCHEM CID:24744 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C @@ -31,13 +31,22 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4u-8900000000-2e93d2cedc51e224e1a8 -PK$NUM_PEAK: 7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 90.0343 144 [C7H8-2H]+ 90.046401 0.012(134.4) C=1C=CC(=CC1)C False + 93.0344 830 [C7H8+H]+ 93.069876 0.035(381.32) C=1C=CC(=CC1)C True + 108.0447 621 [C7H9N+H]+ 108.080778 0.036(333.92) NC1=CC=CC(=C1)C True + 136.0408 231 [C8H9NO+H]+ 136.075697 0.035(256.52) O=CNC1=CC=CC(=C1)C True +PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. - 65.0391 35.6586 356 - 80.0499 18.7959 188 - 81.034 19.2097 192 - 93.0344 86.0644 860 - 108.0452 100 999 - 110.0371 5.2193 52 - 136.0405 70.7228 707 + 39.0235 0.3856 153 + 65.0391 2.5246 999 + 65.0503 0.1222 48 + 80.0504 0.7075 280 + 81.0348 0.6476 256 + 81.0423 0.101 40 + 90.0343 0.3631 144 + 93.0344 2.0973 830 + 108.0447 1.5697 621 + 109.0525 0.2025 80 + 136.0408 0.5832 231 // diff --git a/MSSJ/MSBNK-MSSJ-MSJ02231.txt b/MSSJ/MSBNK-MSSJ-MSJ02231.txt index 04d8f629e15..67a2ddedd14 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02231.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02231.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02232.txt b/MSSJ/MSBNK-MSSJ-MSJ02232.txt index 40c177c0d3f..f25876d4db7 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02232.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02232.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02232 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-0009000000-e57fe70c3de3063d9e06 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 288.0295 17 [C11H17N3O4S+H]+ 288.10124 0.072(249.07) O=[N+]([O-])C1=CC(=CC=C1N(CC)CCC)S(=O)(=O)N True + 305.0561 52 [C9H12N4O6S+H]+ 305.055036 0.001(3.49) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True + 347.1003 999 [C12H18N4O6S+H]+ 347.101973 0.002(4.82) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 288.0295 1.7164 17 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02233.txt b/MSSJ/MSBNK-MSSJ-MSJ02233.txt index 51d4e7a15e1..11f17ea5a40 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02233.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02233.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02233 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,23 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-052s-0095000000-82fafae7304152db9269 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0548 35 [C3H8-H]+ 43.054226 0.001(13.34) CCC True + 57.0339 13 [C3H9N-2H]+ 57.057299 0.023(410.27) N(C)CC False + 213.022 63 [C9H14N2O2S-H]+ 213.069217 0.047(221.65) O=S(=O)(N)C1=CC=C(C=C1)NCCC True + 224.0673 64 [C9H11N3O4-H]+ 224.066578 0.001(3.22) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True + 231.0195 53 [C6H6N3O5S-H]+ 230.994449 0.025(108.44) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True + 240.0627 109 [C10H13N3O4+H]+ 240.097883 0.035(146.56) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True + 243.0195 156 [C11H18N2O2S+H]+ 243.116178 0.097(397.82) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True + 245.9827 183 [C6H5N3O6S-H]+ 245.98154 0.001(4.71) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True + 247.0142 306 [C6H5N3O6S]+ 246.989365 0.025(100.54) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] False + 259.0142 209 [C10H14N2O4S+H]+ 259.07469 0.06(233.54) O=[N+]([O-])C1=CC(=CC=C1N(C)CCC)S(=O)=O True + 263.0091 326 [C6H6N4O6S+H]+ 263.00807 0.001(3.92) O=[N+]([O-])C1=CC(=CC(=C1N)[N+](=O)[O-])S(=O)(=O)N True + 287.0465 141 [C8H10N4O6S-3H]+ 287.008081 0.038(133.84) O=[N+]([O-])C1=CC(=CC(=C1N(C)C)[N+](=O)[O-])S(=O)(=O)N True + 288.0289 999 [C11H17N3O4S+H]+ 288.10124 0.072(251.16) O=[N+]([O-])C1=CC(=CC=C1N(CC)CCC)S(=O)(=O)N True + 301.0607 90 [C9H12N4O6S-3H]+ 301.023736 0.037(122.78) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True + 305.0558 834 [C9H12N4O6S+H]+ 305.055036 0.001(2.5) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True + 347.1023 637 [C12H18N4O6S+H]+ 347.101973 0(0.94) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 43.0548 3.5251 35 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02234.txt b/MSSJ/MSBNK-MSSJ-MSJ02234.txt index b6e25042534..32760d25f33 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02234.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02234.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02234 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,24 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0005-0290000000-82d93abbccfa147ea7cc +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0388 161 [C2H7N-4H]+ 41.026001 0.013(311.87) N(C)C False + 43.0545 287 [C3H8-H]+ 43.054226 0(6.37) CCC True + 56.0134 74 [C3H9N-3H]+ 56.049474 0.036(644.03) N(C)CC True + 178.0748 115 [C10H15N2O-H]+ 178.110065 0.035(198.04) O=[NH+]C=1C=CC=CC1N(C)CCC True + 182.0198 95 [C6H7N2O3S-5H]+ 181.978057 0.042(229.33) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True + 198.015 963 [C6H6N2O4S-4H]+ 197.972973 0.042(212.24) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False + 213.0206 437 [C6H7N3O4S-4H]+ 212.983883 0.037(172.36) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False + 217.0164 273 [C6H7N3O4S]+ 217.015183 0.001(5.61) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False + 224.067 222 [C9H11N3O4-H]+ 224.066578 0(1.89) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True + 240.0618 897 [C10H13N3O4+H]+ 240.097883 0.036(150.31) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True + 243.0185 376 [C9H14N3O3S-H]+ 243.067218 0.049(200.47) O=[NH+]C1=CC(=CC=C1N(C)CC)S(=O)(=O)N True + 244.9995 119 [C6H5N3O6S-2H]+ 244.973715 0.026(105.24) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] False + 245.9828 977 [C6H5N3O6S-H]+ 245.98154 0.001(5.12) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True + 259.0135 508 [C8H12N4O4S-H]+ 259.049549 0.036(139.18) O=[NH+]C=1C=C(C=C([NH+]=O)C1N(C)C)S(=O)(=O)N True + 263.0089 428 [C6H6N4O6S+H]+ 263.00807 0.001(3.16) O=[N+]([O-])C1=CC(=CC(=C1N)[N+](=O)[O-])S(=O)(=O)N True + 288.0295 999 [C9H13N4O5S-H]+ 288.052295 0.023(79.14) O=[NH+]C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True + 301.0616 136 [C9H12N4O6S-3H]+ 301.023736 0.038(125.77) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 41.0388 16.1094 161 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02235.txt b/MSSJ/MSBNK-MSSJ-MSJ02235.txt index 0c40c484bb8..7137c5fe63b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02235.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02235.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02235 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-3920000000-c0378b14d27fcfeaf3a3 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0235 45 [C2H7N-6H]+ 39.010351 0.013(336.95) N(C)C False + 41.0389 226 [C2H7N-4H]+ 41.026001 0.013(314.31) N(C)C False + 43.0544 330 [C3H8-H]+ 43.054226 0(4.05) CCC True + 56.0138 69 [C3H9N-3H]+ 56.049474 0.036(636.88) N(C)CC True + 105.0454 50 [C6H6NO-3H]+ 105.020913 0.024(233.1) O=[NH+]C=1C=CC=CC1 True + 117.0574 153 [C6H5NO2-6H]+ 116.984529 0.073(622.52) O=[N+]([O-])C=1C=CC=CC1 False + 119.0248 107 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False + 133.0405 217 [C6H6N2O2-5H]+ 133.003249 0.037(280) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 197.0261 120 [C6H6N2O4S-5H]+ 196.965148 0.061(309.36) O=[NH+]C=1C=C(C=C(C1)S(=O)=O)[NH+]=O True + 198.0154 999 [C6H6N2O4S-4H]+ 197.972973 0.042(214.26) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False + 213.0216 260 [C6H7N3O4S-4H]+ 212.983883 0.038(177.06) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[NH+]=O False + 240.0622 121 [C10H13N3O4+H]+ 240.097883 0.036(148.64) O=[N+]([O-])C1=CC=CC(=C1N(C)CCC)[N+](=O)[O-] True + 245.9835 150 [C6H5N3O6S-H]+ 245.98154 0.002(7.97) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 39.0235 4.4931 45 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02236.txt b/MSSJ/MSBNK-MSSJ-MSJ02236.txt index adc3f2b883f..7c63c4ccb93 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02236.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02236.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02236 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-6900000000-9aa49e9f2ba3e64fbf44 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0242 149 [C2H7N-6H]+ 39.010351 0.014(354.88) N(C)C False + 41.0391 960 [C2H7N-4H]+ 41.026001 0.013(319.18) N(C)C False + 43.0545 999 [C3H8-H]+ 43.054226 0(6.37) CCC True + 105.0459 267 [C6H6NO-3H]+ 105.020913 0.025(237.86) O=[NH+]C=1C=CC=CC1 True + 117.0581 647 [C6H5NO2-6H]+ 116.984529 0.074(628.5) O=[N+]([O-])C=1C=CC=CC1 False + 119.0248 356 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False + 133.0406 886 [C6H6N2O2-5H]+ 133.003249 0.037(280.75) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 198.0152 919 [C6H6N2O4S-4H]+ 197.972973 0.042(213.25) O=[N+]([O-])C1=CC=CC(=C1)S(=O)(=O)N False + 213.0213 377 [C9H14N2O2S-H]+ 213.069217 0.048(224.94) O=S(=O)(N)C1=CC=C(C=C1)NCCC True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 39.0242 14.8883 149 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02237.txt b/MSSJ/MSBNK-MSSJ-MSJ02237.txt index 21c7c774416..0023f3fe639 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02237.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02237.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02237 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 347.10197 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00kf-9800000000-afef97b714650188eb27 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0235 270 [C2H7N-6H]+ 39.010351 0.013(336.95) N(C)C False + 41.0391 999 [C2H7N-4H]+ 41.026001 0.013(319.18) N(C)C False + 43.0546 832 [C3H8-H]+ 43.054226 0(8.7) CCC True + 105.045 371 [C6H6NO-3H]+ 105.020913 0.024(229.3) O=[NH+]C=1C=CC=CC1 True + 117.0457 260 [C6H5NO2-6H]+ 116.984529 0.061(522.62) O=[N+]([O-])C=1C=CC=CC1 False + 117.0582 731 [C6H5NO2-6H]+ 116.984529 0.074(629.35) O=[N+]([O-])C=1C=CC=CC1 False + 119.0248 386 [C6H5NO2-4H]+ 119.000179 0.025(206.85) O=[N+]([O-])C=1C=CC=CC1 False + 131.0243 253 [C6H6N2O2-7H]+ 130.987599 0.037(280.11) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 133.0406 638 [C6H6N2O2-5H]+ 133.003249 0.037(280.75) O=[NH+]C1=CC=CC(=C1)[NH+]=O True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 39.0235 27.0447 270 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02238.txt b/MSSJ/MSBNK-MSSJ-MSJ02238.txt index a85ebbf625b..979bfe030f5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02238.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02238.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02239.txt b/MSSJ/MSBNK-MSSJ-MSJ02239.txt index 72bba898b09..f12fdd62783 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02239.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02239.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02239 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,9 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0002-0009000000-ce581f258300554aec82 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 281.1252 12 [C12H20N3O3S-5H]- 281.083951 0.041(146.73) O=[NH+]C1=CC(=CC=C1N(CCC)CCC)S(=O)(=O)N True + 345.0843 999 [C12H18N4O6S-H]- 345.08742 0.003(9.04) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 281.1252 1.2007 12 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02240.txt b/MSSJ/MSBNK-MSSJ-MSJ02240.txt index a8f4cda2d2d..16ce425bd29 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02240.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02240.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02240 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,9 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0002-0029000000-624e4dba6b3c9f2f3c91 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 281.1237 286 [C12H20N3O3S-5H]- 281.083951 0.04(141.39) O=[NH+]C1=CC(=CC=C1N(CCC)CCC)S(=O)(=O)N True + 345.0844 999 [C12H18N4O6S-H]- 345.08742 0.003(8.75) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 281.1237 28.6562 286 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02241.txt b/MSSJ/MSBNK-MSSJ-MSJ02241.txt index f50547fcab8..48b2e373ff7 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02241.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02241.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02241 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,32 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0002-0459000000-ab6dcf02d5d53763c552 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 45.9929 85 [HNO2-H]- 45.993452 0.001(12.01) O=[NH+][O-] True + 77.9651 62 [H3NO2S-3H]- 77.965523 0(5.42) O=S(=O)N True + 79.9807 21 [H3NO2S-H]- 79.981173 0(5.91) O=S(=O)N True + 107.0246 21 [C6H6NO-H]- 107.037661 0.013(122.03) O=[NH+]C=1C=CC=CC1 True + 116.0252 45 [C6H5NO2-7H]- 115.977802 0.047(408.52) O=[N+]([O-])C=1C=CC=CC1 True + 119.0247 30 [C6H5NO2-4H]- 119.001277 0.023(196.79) O=[N+]([O-])C=1C=CC=CC1 False + 134.0356 33 [C6H6N2O2-4H]- 134.012171 0.023(174.79) O=[NH+]C1=CC=CC(=C1)[NH+]=O False + 146.0355 30 [C6H5N2O3-7H]- 145.975787 0.06(408.89) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 147.0434 124 [C6H5N2O3-6H]- 146.983612 0.06(406.6) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 150.0306 40 [C6H5N2O3-3H]- 150.007088 0.024(156.72) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 160.0631 31 [C9H13N2O-5H]- 160.064207 0.001(6.91) O=[NH+]C=1C=CC=CC1NCCC True + 161.0717 43 [C6H6N3O3-7H]- 160.986682 0.085(527.83) O=[NH+]C1=CC=CC(=C1N)[N+](=O)[O-] True + 174.0668 121 [C12H19N-3H]- 174.128822 0.062(356.31) C=1C=CC(=CC1)N(CCC)CCC True + 180.0287 58 [C6H7N2O3S-7H]- 179.963504 0.065(362.14) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True + 182.0203 73 [C6H7N2O3S-5H]- 181.979154 0.041(226.05) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True + 191.0207 34 [C10H14N2O2-3H]- 191.082603 0.062(324.07) O=[N+]([O-])C=1C=CC=CC1N(C)CCC True + 191.0697 36 [C10H14N2O2-3H]- 191.082603 0.013(67.53) O=[N+]([O-])C=1C=CC=CC1N(C)CCC True + 203.0572 63 [C11H16N2O2-5H]- 203.082609 0.025(125.13) O=[N+]([O-])C=1C=CC=CC1N(CC)CCC True + 221.068 35 [C12H18N2O2-H]- 221.129549 0.062(278.42) O=[N+]([O-])C=1C=CC=CC1N(CCC)CCC True + 234.1245 91 [C12H19N3O2-3H]- 234.124794 0(1.25) O=[NH+]C1=CC=CC([NH+]=O)=C1N(CCC)CCC True + 240.0443 37 [C8H11N3O4S-5H]- 240.008451 0.036(149.34) O=[N+]([O-])C1=CC(=CC=C1N(C)C)S(=O)(=O)N True + 241.0033 98 [C11H18N2O2S-H]- 241.101626 0.098(407.98) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True + 281.1243 524 [C12H20N3O3S-5H]- 281.083951 0.04(143.53) O=[NH+]C1=CC(=CC=C1N(CCC)CCC)S(=O)(=O)N True + 299.0454 92 [C9H12N4O6S-5H]- 299.009183 0.036(121.11) O=[N+]([O-])C=1C=C(C=C(C1N(C)CC)[N+](=O)[O-])S(=O)(=O)N True + 345.0855 999 [C12H18N4O6S-H]- 345.08742 0.002(5.56) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 45.9929 8.4919 85 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02242.txt b/MSSJ/MSBNK-MSSJ-MSJ02242.txt index dd716e952cb..0f7ed820648 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02242.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02242.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02242 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,44 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-01ot-4943000000-2b6e9e42e6ca334cba5d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.998 55 [C2H7N-3H]- 42.034923 0.037(879.17) N(C)C True + 45.9928 536 [HNO2-H]- 45.993452 0.001(14.18) O=[NH+][O-] True + 61.9701 34 [H2O2S-4H]- 61.946803 0.023(375.94) O=[SH2]=O True + 65.0139 44 [H2O2S-H]- 64.970278 0.044(670.97) O=[SH2]=O True + 77.9649 403 [H3NO2S-3H]- 77.965523 0.001(7.99) O=S(=O)N True + 102.0092 29 [C6H6NO-6H]- 101.998536 0.011(104.54) O=[NH+]C=1C=CC=CC1 False + 106.0167 59 [C6H6NO-2H]- 106.029836 0.013(123.9) O=[NH+]C=1C=CC=CC1 False + 107.0248 76 [C6H6NO-H]- 107.037661 0.013(120.17) O=[NH+]C=1C=CC=CC1 True + 116.025 286 [C6H5NO2-7H]- 115.977802 0.047(406.8) O=[N+]([O-])C=1C=CC=CC1 True + 119.0245 106 [C6H5NO2-4H]- 119.001277 0.023(195.11) O=[N+]([O-])C=1C=CC=CC1 False + 121.0402 104 [C6H5NO2-2H]- 121.016927 0.023(192.28) O=[N+]([O-])C=1C=CC=CC1 False + 129.0329 71 [C6H6N2O2-9H]- 128.973046 0.06(463.86) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 131.0484 70 [C6H6N2O2-7H]- 130.988696 0.06(455.58) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 132.0324 89 [C6H6N2O2-6H]- 131.996521 0.036(271.74) O=[NH+]C1=CC=CC(=C1)[NH+]=O False + 135.0196 41 [C6H6N2O2-3H]- 135.019996 0(2.94) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 136.0512 67 [C6H6N2O2-2H]- 136.027821 0.023(171.84) O=[NH+]C1=CC=CC(=C1)[NH+]=O False + 145.0279 53 [C6H5N2O3-8H]- 144.967962 0.06(413.28) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 146.036 66 [C6H5N2O3-7H]- 145.975787 0.06(412.31) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 147.0435 382 [C6H5N2O3-6H]- 146.983612 0.06(407.28) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 150.0306 60 [C6H5N2O3-3H]- 150.007088 0.024(156.72) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 156.0564 37 [C6H7NO2S-H]- 156.012468 0.044(281.51) O=S(=O)(N)C=1C=CC=CC1 True + 157.0641 81 [C6H7NO2S]- 157.020293 0.044(278.91) O=S(=O)(N)C=1C=CC=CC1 False + 160.0512 61 [C9H13N2O-5H]- 160.064207 0.013(81.27) O=[NH+]C=1C=CC=CC1NCCC True + 160.0637 132 [C9H13N2O-5H]- 160.064207 0.001(3.16) O=[NH+]C=1C=CC=CC1NCCC True + 163.0254 63 [C6H4N2O4-5H]- 162.978529 0.047(287.51) O=[N+]([O-])C1=CC=CC(=C1)[N+](=O)[O-] True + 173.0595 56 [C9H12N2O2-7H]- 173.035648 0.024(137.83) O=[N+]([O-])C=1C=CC=CC1NCCC True + 174.0669 223 [C12H19N-3H]- 174.128822 0.062(355.74) C=1C=CC(=CC1)N(CCC)CCC True + 182.0202 67 [C6H7N2O3S-5H]- 181.979154 0.041(225.5) O=[NH+]C1=CC=CC(=C1)S(=O)(=O)N True + 192.0284 76 [C7H7N3O4-5H]- 192.005079 0.023(121.45) O=[N+]([O-])C1=CC=CC(=C1NC)[N+](=O)[O-] True + 203.0575 99 [C11H16N2O2-5H]- 203.082609 0.025(123.65) O=[N+]([O-])C=1C=CC=CC1N(CC)CCC True + 211.0054 52 [C6H5N2O5S-6H]- 210.945511 0.06(283.83) O=[NH+]C=1C=C(C=C(C1)S(=O)=O)[N+](=O)[O-] True + 222.034 71 [C9H11N3O4-3H]- 222.052025 0.018(81.18) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True + 226.9944 124 [C6H6N3O5S-5H]- 226.964246 0.03(132.84) O=[NH+]C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True + 241.0036 167 [C11H18N2O2S-H]- 241.101626 0.098(406.74) O=S(=O)(N)C1=CC=C(C=C1)N(CC)CCC True + 244.0033 71 [C6H5N3O6S-3H]- 243.966987 0.036(148.82) O=[N+]([O-])C=1C=C(C=C(C1)S(=O)(=O)N)[N+](=O)[O-] True + 268.0271 84 [C10H15N3O4S-5H]- 268.039762 0.013(47.24) O=[N+]([O-])C1=CC(=CC=C1N(C)CCC)S(=O)(=O)N True + 345.0877 75 [C12H18N4O6S-H]- 345.08742 0(0.81) O=[N+]([O-])C=1C=C(C=C(C1N(CCC)CCC)[N+](=O)[O-])S(=O)(=O)N True PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 41.998 5.5527 55 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02243.txt b/MSSJ/MSBNK-MSSJ-MSJ02243.txt index 3df3394ba93..0a731c7d331 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02243.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02243.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02243 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,36 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-002b-8910000000-ee3a963f7333a5884e39 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9981 100 [C2H7N-3H]- 42.034923 0.037(876.79) N(C)C True + 45.9929 999 [HNO2-H]- 45.993452 0.001(12.01) O=[NH+][O-] True + 60.9747 82 [H2O2S-5H]- 60.938978 0.036(585.85) O=[SH2]=O True + 61.9704 83 [H2O2S-4H]- 61.946803 0.024(380.78) O=[SH2]=O True + 63.962 38 [H2O2S-2H]- 63.962453 0(7.08) O=[SH2]=O True + 65.0141 107 [H2O2S-H]- 64.970278 0.044(674.04) O=[SH2]=O True + 77.9651 738 [H3NO2S-3H]- 77.965523 0(5.42) O=S(=O)N True + 106.0171 71 [C6H6NO-2H]- 106.029836 0.013(120.13) O=[NH+]C=1C=CC=CC1 False + 115.0299 67 [C6H5NO2-8H]- 114.969976 0.06(520.94) O=[N+]([O-])C=1C=CC=CC1 False + 116.0252 314 [C6H5NO2-7H]- 115.977802 0.047(408.52) O=[N+]([O-])C=1C=CC=CC1 True + 119.0249 131 [C6H5NO2-4H]- 119.001277 0.024(198.47) O=[N+]([O-])C=1C=CC=CC1 False + 121.0404 164 [C6H5NO2-2H]- 121.016927 0.023(193.93) O=[N+]([O-])C=1C=CC=CC1 False + 129.0329 80 [C6H6N2O2-9H]- 128.973046 0.06(463.86) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 131.0487 116 [C6H6N2O2-7H]- 130.988696 0.06(457.87) O=[NH+]C1=CC=CC(=C1)[NH+]=O True + 132.0324 171 [C6H6N2O2-6H]- 131.996521 0.036(271.74) O=[NH+]C1=CC=CC(=C1)[NH+]=O False + 136.0513 58 [C6H6N2O2-2H]- 136.027821 0.023(172.57) O=[NH+]C1=CC=CC(=C1)[NH+]=O False + 145.04 71 [C6H5N2O3-8H]- 144.967962 0.072(496.67) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 146.0361 71 [C6H5N2O3-7H]- 145.975787 0.06(413) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 146.0482 83 [C6H5N2O3-7H]- 145.975787 0.072(495.81) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] True + 147.0437 270 [C6H5N2O3-6H]- 146.983612 0.06(408.64) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 147.0553 104 [C6H5N2O3-6H]- 146.983612 0.072(487.49) O=[NH+]C1=CC=CC(=C1)[N+](=O)[O-] False + 157.0641 69 [C6H7NO2S]- 157.020293 0.044(278.91) O=S(=O)(N)C=1C=CC=CC1 False + 160.052 56 [C9H13N2O-5H]- 160.064207 0.012(76.27) O=[NH+]C=1C=CC=CC1NCCC True + 160.0637 126 [C9H13N2O-5H]- 160.064207 0.001(3.16) O=[NH+]C=1C=CC=CC1NCCC True + 169.052 48 [C6H6NO3S-3H]- 168.983909 0.068(402.78) O=[NH+]C1=CC=CC(=C1)S(=O)=O True + 174.0671 91 [C10H15N2O-5H]- 174.079862 0.013(73.32) O=[NH+]C=1C=CC=CC1N(C)CCC True + 222.0339 117 [C9H11N3O4-3H]- 222.052025 0.018(81.63) O=[N+]([O-])C1=CC=CC(=C1N(C)CC)[N+](=O)[O-] True + 241.0036 74 [C9H14N3O3S-3H]- 241.052666 0.049(203.59) O=[NH+]C1=CC(=CC=C1N(C)CC)S(=O)(=O)N True + 267.0193 88 [C11H18N3O3S-5H]- 267.068296 0.049(183.49) O=[NH+]C1=CC(=CC=C1N(CC)CCC)S(=O)(=O)N True PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 41.9981 10.0333 100 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02244.txt b/MSSJ/MSBNK-MSSJ-MSJ02244.txt index 27007fda853..c529f4df766 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02244.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02244.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02244 -RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Oryzalin; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8- CH$LINK: CAS 19044-88-3 CH$LINK: CHEMSPIDER 27326 CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 29393 +CH$LINK: PUBCHEM CID:29393 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,14 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 345.08741 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-002b-9100000000-380c937913707cce682c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.998 108 [C2H7N-3H]- 42.034923 0.037(879.17) N(C)C True + 45.9926 999 [HNO2-H]- 45.993452 0.001(18.53) O=[NH+][O-] True + 60.9745 140 [H2O2S-5H]- 60.938978 0.036(582.58) O=[SH2]=O True + 65.0139 132 [H2O2S-H]- 64.970278 0.044(670.97) O=[SH2]=O True + 77.9648 693 [H3NO2S-3H]- 77.965523 0.001(9.27) O=S(=O)N True + 116.0249 169 [C6H5NO2-7H]- 115.977802 0.047(405.93) O=[N+]([O-])C=1C=CC=CC1 True + 132.0322 162 [C6H6N2O2-6H]- 131.996521 0.036(270.23) O=[NH+]C1=CC=CC(=C1)[NH+]=O False PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 41.998 10.8486 108 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02245.txt b/MSSJ/MSBNK-MSSJ-MSJ02245.txt index ac2ef049d72..ad4e3531386 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02245.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02245.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02246.txt b/MSSJ/MSBNK-MSSJ-MSJ02246.txt index 7fd3b2e32f7..fccbb4a8206 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02246.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02246.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02246 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03di-0000900000-6044bb68817017826442 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0155 10 [C7H4F2O-H]+ 141.014652 0.001(6.01) O=CC=1C(F)=CC=CC1F True + 158.0418 53 [C7H5F2NO+H]+ 158.041197 0.001(3.82) O=C(N)C=1C(F)=CC=CC1F True + 460.988 999 [C16H8Cl2F6N2O3+H]+ 460.988905 0.001(1.96) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 141.0155 0.9778 10 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02247.txt b/MSSJ/MSBNK-MSSJ-MSJ02247.txt index 9cab4a7e476..686c31f4ab5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02247.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02247.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02247 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-0900100000-5915c45091626859bdf3 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0155 141 [C7H4F2O-H]+ 141.014652 0.001(6.01) O=CC=1C(F)=CC=CC1F True + 158.0414 999 [C7H5F2NO+H]+ 158.041197 0(1.29) O=C(N)C=1C(F)=CC=CC1F True + 277.9753 30 [C8H5Cl2F4NO+H]+ 277.975721 0(1.52) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 460.9892 199 [C16H8Cl2F6N2O3+H]+ 460.988905 0(0.64) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 141.0155 14.1142 141 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02248.txt b/MSSJ/MSBNK-MSSJ-MSJ02248.txt index de0db1426e2..e1e860135ba 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02248.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02248.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02248 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-0900000000-45c006ce256a23e48fe2 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0207 15 [C6H4F2-H]+ 113.019733 0.001(8.56) FC1=CC=CC(F)=C1 True + 141.0152 379 [C7H4F2O-H]+ 141.014652 0.001(3.89) O=CC=1C(F)=CC=CC1F True + 158.0413 999 [C7H5F2NO+H]+ 158.041197 0(0.65) O=C(N)C=1C(F)=CC=CC1F True + 277.9764 24 [C8H5Cl2F4NO+H]+ 277.975721 0.001(2.44) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.0207 1.4719 15 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02249.txt b/MSSJ/MSBNK-MSSJ-MSJ02249.txt index 702bcd15b4a..8a336b405a9 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02249.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02249.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02249 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-052f-0900000000-befb39325d7628baf073 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0205 25 [C6H4F2-H]+ 113.019733 0.001(6.79) FC1=CC=CC(F)=C1 True + 140.0313 22 [C7H7F2N-3H]+ 140.030633 0.001(4.76) FC1=CC=CC(F)=C1CN True + 141.0149 999 [C7H4F2O-H]+ 141.014652 0(1.76) O=CC=1C(F)=CC=CC1F True + 158.0413 958 [C7H5F2NO+H]+ 158.041197 0(0.65) O=C(N)C=1C(F)=CC=CC1F True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 113.0205 2.4861 25 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02250.txt b/MSSJ/MSBNK-MSSJ-MSJ02250.txt index 9218be7cacb..1b1dd37d2a1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02250.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02250.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02250 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0900000000-b3e845b2275cfe0b4166 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0204 50 [C6H4F2-H]+ 113.019733 0.001(5.9) FC1=CC=CC(F)=C1 True + 141.0149 999 [C7H4F2O-H]+ 141.014652 0(1.76) O=CC=1C(F)=CC=CC1F True + 158.0416 288 [C7H5F2NO+H]+ 158.041197 0(2.55) O=C(N)C=1C(F)=CC=CC1F True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.0204 4.9847 50 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02251.txt b/MSSJ/MSBNK-MSSJ-MSJ02251.txt index a08ea5f0251..5cd6145d49d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02251.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02251.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02251 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0900000000-d08aaec9db61b227ba77 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0202 79 [C6H4F2-H]+ 113.019733 0(4.13) FC1=CC=CC(F)=C1 True + 141.015 999 [C7H4F2O-H]+ 141.014652 0(2.47) O=CC=1C(F)=CC=CC1F True + 158.0423 98 [C7H5F2NO+H]+ 158.041197 0.001(6.98) O=C(N)C=1C(F)=CC=CC1F True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.0202 7.8888 79 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02252.txt b/MSSJ/MSBNK-MSSJ-MSJ02252.txt index 6199a2fbc68..bde76584d8d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02252.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02252.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02252 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+ Isotopolog ion; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,9 +28,14 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 460.98889 +MS$FOCUSED_ION: PRECURSOR_M/Z 462.98594 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-0900100000-14ffd8cfa866abd2cea8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0154 142 [C7H4F2O-H]+ 141.014652 0.001(5.31) O=CC=1C(F)=CC=CC1F True + 158.0416 999 [C7H5F2NO+H]+ 158.041197 0(1.29) O=C(N)C=1C(F)=CC=CC1F True + 279.9731 21 [C8H5Cl2F4NO+H]+(37Cl) 279.972771 0(1.18) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 462.987 215 [C16H8Cl2F6N2O3+H]+(37Cl) 462.985955 0.001(2.26) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 141.0154 14.2093 142 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02253.txt b/MSSJ/MSBNK-MSSJ-MSJ02253.txt index d8f31df28d3..c05c00de00c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02253.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02253.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02254.txt b/MSSJ/MSBNK-MSSJ-MSJ02254.txt index 43d31938115..16e4f5cb77b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02254.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02254.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02254 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,14 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-052r-0000900000-6c53ccd30687b9ac22a9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 116.9964 7 [C2H2F4O-H]- 116.996904 0(4.31) FC(F)C(F)(F)O True + 275.961 16 [C8H5Cl2F4NO-H]- 275.961168 0(0.61) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 340.9707 10 [C14H8Cl2F2N2O2-3H]- 340.970177 0.001(1.54) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C=C(Cl)C2 True + 402.9905 60 [C16H10ClF5N2O3-5H]- 402.991422 0.001(2.29) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True + 422.9968 86 [C16H9ClF6N2O3-3H]- 422.997673 0.001(2.06) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True + 438.9646 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.004(7.98) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True + 458.9709 835 [C16H8Cl2F6N2O3-H]- 458.974352 0.003(7.52) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 116.9964 0.698 7 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02255.txt b/MSSJ/MSBNK-MSSJ-MSJ02255.txt index 64d3559485e..2c0753b13e0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02255.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02255.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02255 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,21 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-000i-0010900000-32f0776f616c41f14de4 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.998 30 [CH3NO-3H]- 41.998539 0.001(12.83) O=CN True + 96.9906 5 [C2H3F3O-3H]- 96.990677 0(0.79) FC(F)C(F)O True + 116.9969 12 [C2H2F4O-H]- 116.996904 0(0.04) FC(F)C(F)(F)O True + 156.0264 27 [C7H5F2NO-H]- 156.026644 0(1.56) O=C(N)C=1C(F)=CC=CC1F True + 174.9593 7 [C7H5ClF2O-3H]- 174.976768 0.017(99.84) FC(F)OC=1C=CC=CC1Cl True + 275.9598 197 [C8H5Cl2F4NO-H]- 275.961168 0.001(4.96) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 284.9869 12 [C9H7ClF4N2O2-H]- 285.005938 0.019(66.8) O=C(N)NC1=CC=C(OC(F)(F)C(F)F)C(Cl)=C1 True + 300.9561 59 [C9H7Cl2F3N2O2-H]- 300.976397 0.02(67.44) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True + 395.9621 17 [C15H10Cl2F4N2O2]- 396.006103 0.044(111.13) O=C(NCNC1=CC(Cl)=C(OC(F)F)C(Cl)=C1)C=2C(F)=CC=CC2F False + 402.99 189 [C16H10ClF5N2O3-5H]- 402.991422 0.001(3.53) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True + 422.9971 72 [C16H9ClF6N2O3-3H]- 422.997673 0.001(1.35) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True + 438.965 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.003(7.06) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True + 439.0099 4 [C16H9Cl2F5N2O3-3H]- 438.968101 0.042(95.21) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True + 458.9738 33 [C16H8Cl2F6N2O3-H]- 458.974352 0.001(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 41.998 3.0286 30 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02256.txt b/MSSJ/MSBNK-MSSJ-MSJ02256.txt index 184df99742d..9d352f07f9d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02256.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02256.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02256 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,26 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0f9i-3495700000-0273fcec3b4ecbb8c61e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9978 425 [CH3NO-3H]- 41.998539 0.001(17.59) O=CN True + 96.9904 51 [C2H3F3O-3H]- 96.990677 0(2.85) FC(F)C(F)O True + 113.0203 34 [C6H4F2-H]- 113.02083 0.001(4.69) FC1=CC=CC(F)=C1 True + 116.9968 39 [C2H2F4O-H]- 116.996904 0(0.89) FC(F)C(F)(F)O True + 136.0203 51 [C6H6ClNO-7H]- 135.959567 0.061(446.5) ClC1=CC(N)=CC=C1O True + 156.0265 38 [C7H5F2NO-H]- 156.026644 0(0.92) O=C(N)C=1C(F)=CC=CC1F True + 174.959 434 [C7H5ClF2O-3H]- 174.976768 0.018(101.56) FC(F)OC=1C=CC=CC1Cl True + 185.9512 47 [C7H5Cl2NO-3H]- 185.951896 0.001(3.75) O=CNC=1C=C(Cl)C=C(Cl)C1 True + 199.9546 48 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True + 255.9549 128 [C8H6Cl2F3NO-3H]- 255.954918 0(0.07) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True + 258.0004 57 [C8H6Cl2F3NO-H]- 257.970568 0.03(115.63) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True + 275.9603 971 [C8H5Cl2F4NO-H]- 275.961168 0.001(3.15) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 284.987 93 [C14H10F2N2O3-7H]- 285.011722 0.025(86.75) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(O)C=C2 True + 293.977 91 [C10H8ClF3N2O3-2H]- 294.002446 0.025(86.56) O=CNC(=O)NC1=CC=C(OC(F)C(F)F)C(Cl)=C1 False + 300.9563 309 [C9H7Cl2F3N2O2-H]- 300.976397 0.02(66.78) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True + 301.9893 432 [C9H5Cl2F4NO2-3H]- 301.940422 0.049(161.85) O=CNC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1 True + 395.9624 94 [C15H10Cl2F4N2O2]- 396.006103 0.044(110.37) O=C(NCNC1=CC(Cl)=C(OC(F)F)C(Cl)=C1)C=2C(F)=CC=CC2F False + 402.9909 146 [C16H10ClF5N2O3-5H]- 402.991422 0.001(1.3) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True + 438.9671 999 [C16H9Cl2F5N2O3-3H]- 438.968101 0.001(2.28) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 34.9689 1.2715 13 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02257.txt b/MSSJ/MSBNK-MSSJ-MSJ02257.txt index abbc36845b8..840877fecbf 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02257.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02257.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02257 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,24 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00dl-4931000000-7562e56ddec0ae535660 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9977 507 [CH3NO-3H]- 41.998539 0.001(19.97) O=CN True + 93.0142 19 [C6H5F-3H]- 93.014602 0(4.33) FC=1C=CC=CC1 True + 96.9903 53 [C2H3F3O-3H]- 96.990677 0(3.88) FC(F)C(F)O True + 113.0206 64 [C6H4F2-H]- 113.02083 0(2.04) FC1=CC=CC(F)=C1 True + 116.9969 16 [C2H2F4O-H]- 116.996904 0(0.04) FC(F)C(F)(F)O True + 136.0203 37 [C6H6ClNO-7H]- 135.959567 0.061(446.5) ClC1=CC(N)=CC=C1O True + 174.9586 999 [C7H5ClF2O-3H]- 174.976768 0.018(103.84) FC(F)OC=1C=CC=CC1Cl True + 185.9517 97 [C7H5Cl2NO-3H]- 185.951896 0(1.06) O=CNC=1C=C(Cl)C=C(Cl)C1 True + 199.9548 126 [C7H5Cl2NO2-5H]- 199.931165 0.024(118.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True + 255.9547 102 [C8H6Cl2F3NO-3H]- 255.954918 0(0.85) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True + 258.0 44 [C8H6Cl2F3NO-H]- 257.970568 0.029(114.08) FC(F)C(F)OC1=C(Cl)C=C(N)C=C1Cl True + 275.9613 196 [C8H5Cl2F4NO-H]- 275.961168 0(0.48) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 284.9873 64 [C9H7ClF4N2O2-H]- 285.005938 0.019(65.4) O=C(N)NC1=CC=C(OC(F)(F)C(F)F)C(Cl)=C1 True + 293.978 50 [C9H6Cl2F2N2O3-4H]- 293.9416 0.036(123.82) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 False + 294.9612 82 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(39.92) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 True + 300.9574 97 [C9H7Cl2F3N2O2-H]- 300.976397 0.019(63.12) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True + 301.9901 131 [C9H5Cl2F4NO2-3H]- 301.940422 0.05(164.5) O=CNC1=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C1 True PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 34.969 1.9682 20 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02258.txt b/MSSJ/MSBNK-MSSJ-MSJ02258.txt index b63761fe831..6efe7cc4f8f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02258.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02258.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02258 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,15 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00dl-4900000000-ed516e627d8b51d3e374 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9979 520 [CH3NO-3H]- 41.998539 0.001(15.21) O=CN True + 93.0143 49 [C6H5F-3H]- 93.014602 0(3.25) FC=1C=CC=CC1 True + 96.9905 48 [C2H3F3O-3H]- 96.990677 0(1.82) FC(F)C(F)O True + 113.0207 80 [C6H4F2-H]- 113.02083 0(1.15) FC1=CC=CC(F)=C1 True + 174.9588 999 [C7H5ClF2O-3H]- 174.976768 0.018(102.7) FC(F)OC=1C=CC=CC1Cl True + 185.9516 120 [C7H6ClF2NO-7H]- 185.956378 0.005(25.7) FC(F)OC1=CC=C(N)C=C1Cl True + 199.9546 153 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True + 294.9609 54 [C9H6Cl2F2N2O3-3H]- 294.949425 0.011(38.9) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 34.9691 3.6773 37 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02259.txt b/MSSJ/MSBNK-MSSJ-MSJ02259.txt index d14a6e5bad2..bb427c3003a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02259.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02259.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02259 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,15 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 458.97433 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00dl-6900000000-18dfe72e1ea0302cd6c7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9976 744 [CH3NO-3H]- 41.998539 0.001(22.35) O=CN True + 93.014 121 [C6H5F-3H]- 93.014602 0.001(6.48) FC=1C=CC=CC1 True + 96.9901 59 [C2H3F3O-3H]- 96.990677 0.001(5.95) FC(F)C(F)O True + 113.0202 138 [C6H4F2-H]- 113.02083 0.001(5.58) FC1=CC=CC(F)=C1 True + 174.9589 999 [C7H5ClF2O-3H]- 174.976768 0.018(102.13) FC(F)OC=1C=CC=CC1Cl True + 185.9515 167 [C7H6ClF2NO-7H]- 185.956378 0.005(26.23) FC(F)OC1=CC=C(N)C=C1Cl True + 199.9544 188 [C7H5Cl2NO2-5H]- 199.931165 0.023(116.2) O=CNC1=CC(Cl)=C(O)C(Cl)=C1 True + 294.961 30 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(39.24) O=CNC(=O)NC1=CC(Cl)=C(OC(F)F)C(Cl)=C1 True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 34.9688 10.9152 109 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02260.txt b/MSSJ/MSBNK-MSSJ-MSJ02260.txt index ca7a29bcb67..83bdd87a5fb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02260.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02260.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02260 -RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Hexaflumuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]- Isotopolog ion; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25- CH$LINK: CAS 86479-06-3 CH$LINK: CHEMSPIDER 82839 CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 91741 +CH$LINK: PUBCHEM CID:91741 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,9 +28,23 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 458.97434 +MS$FOCUSED_ION: PRECURSOR_M/Z 460.97138 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0006-0010900000-7a3a061b638d1a3ddc33 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9981 26 [CH3NO-3H]- 41.998539 0(10.45) O=CN True + 116.9968 11 [C2H2F4O-H]- 116.996904 0(0.89) FC(F)C(F)(F)O True + 156.0263 24 [C7H5F2NO-H]- 156.026644 0(2.2) O=C(N)C=1C(F)=CC=CC1F True + 176.9567 8 [C7H5ClF2O-3H]-(37Cl) 176.973818 0.017(99.84) FC(F)OC=1C=CC=CC1Cl True + 277.9572 170 [C8H5Cl2F4NO-H]-(37Cl) 277.958218 0.001(4.96) FC(F)C(F)(F)OC1=C(Cl)C=C(N)C=C1Cl True + 302.9534 53 [C9H7Cl2F3N2O2-H]-(37Cl) 302.973447 0.02(66.2) O=C(N)NC1=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C1 True + 397.9599 15 [C16H11Cl2F3N2O3-8H]- 397.947836 0.012(30.31) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OCCF)C(Cl)=C2 False + 402.9911 76 [C16H10ClF5N2O3-5H]- 402.991422 0(0.8) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True + 404.9881 83 [C16H10ClF5N2O3-5H]-(37Cl) 404.99117 0.003(7.63) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)F)C(Cl)=C2 True + 422.9959 28 [C16H9ClF6N2O3-3H]- 422.997673 0.002(4.19) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True + 424.9949 33 [C16H9ClF6N2O3-3H]-(37Cl) 424.994723 0(0.42) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)F)C(Cl)=C2 True + 440.9622 999 [C16H9Cl2F5N2O3-3H]-(37Cl) 440.965151 0.003(6.7) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)C(F)F)C(Cl)=C2 True + 460.9709 29 [C16H8Cl2F6N2O3-H]-(37Cl) 460.971402 0(1.1) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC(Cl)=C(OC(F)(F)C(F)F)C(Cl)=C2 True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 41.9981 2.6312 26 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02261.txt b/MSSJ/MSBNK-MSSJ-MSJ02261.txt index 3b31f5917e5..e3b9f149853 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02261.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02261.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02262.txt b/MSSJ/MSBNK-MSSJ-MSJ02262.txt index 1ba70be8030..bca41aa88b5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02262.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02262.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02262 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-014i-0290000000-b8d3340f0440d4fb6ba0 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 83.0861 50 [C6H12-H]+ 83.085529 0.001(6.87) C1CCCCC1 True + 134.0633 122 [C5H11NOS+H]+ 134.063414 0(0.85) O=C(SCC)NCC True + 154.1224 194 [C9H17NO-H]+ 154.122638 0(1.55) O=CN(CC)C1CCCCC1 True + 216.1399 999 [C11H21NOS+H]+ 216.141661 0.002(8.15) O=C(SCC)N(CC)C1CCCCC1 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 83.0861 4.9713 50 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02263.txt b/MSSJ/MSBNK-MSSJ-MSJ02263.txt index 97c467fbda7..1200cb32702 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02263.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02263.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02263 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,15 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-001i-9830000000-c2c683363446c1bb654d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 44.0137 51 [C2H7N-H]+ 44.049476 0.036(812.84) NCC True + 55.0545 154 [C4H10-3H]+ 55.054227 0(4.96) CCCC True + 63.0265 317 [C2H6S+H]+ 63.026297 0(3.23) SCC True + 72.0446 322 [C3H7NO-H]+ 72.044391 0(2.9) O=CNCC True + 83.0856 999 [C6H12-H]+ 83.085529 0(0.85) C1CCCCC1 True + 134.0636 916 [C5H11NOS+H]+ 134.063414 0(1.39) O=C(SCC)NCC True + 154.1229 779 [C9H17NO-H]+ 154.122638 0(1.7) O=CN(CC)C1CCCCC1 True + 216.1421 710 [C11H21NOS+H]+ 216.141661 0(2.03) O=C(SCC)N(CC)C1CCCCC1 True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 44.0137 5.1219 51 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02264.txt b/MSSJ/MSBNK-MSSJ-MSJ02264.txt index 43f167bce89..11afd8c8aa1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02264.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02264.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02264 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,18 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-053r-9000000000-55ea0f13a81f6765042d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0235 23 [C3H8-5H]+ 39.022925 0.001(14.72) CCC True + 41.0387 41 [C3H8-3H]+ 41.038575 0(3.03) CCC True + 44.0134 318 [C2H7N-H]+ 44.049476 0.036(819.67) NCC True + 55.0543 929 [C4H10-3H]+ 55.054227 0(1.32) CCCC True + 63.0266 513 [C2H6S+H]+ 63.026297 0(4.81) SCC True + 72.0445 484 [C3H7NO-H]+ 72.044391 0(1.51) O=CNCC True + 83.0856 999 [C6H12-H]+ 83.085529 0(0.85) C1CCCCC1 True + 88.0227 51 [C2H5NOS-3H]+ 87.985162 0.038(426.46) O=C(S)NC True + 106.0687 33 [C3H7NOS+H]+ 106.03211 0.037(344.96) O=C(S)NCC True + 134.064 156 [C5H11NOS+H]+ 134.063414 0.001(4.37) O=C(SCC)NCC True + 154.1235 46 [C9H17NO-H]+ 154.122638 0.001(5.59) O=CN(CC)C1CCCCC1 True PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 33.0336 4.0921 41 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02265.txt b/MSSJ/MSBNK-MSSJ-MSJ02265.txt index e15bca7235d..c544b603596 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02265.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02265.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02265 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-9000000000-957ee297a9f4d69bdd16 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0232 73 [C3H8-5H]+ 39.022925 0(7.04) CCC True + 41.0388 133 [C3H8-3H]+ 41.038575 0(5.47) CCC True + 44.0133 313 [CH3NO-H]+ 44.013092 0(4.73) O=CN True + 53.0392 20 [C4H10-5H]+ 53.038577 0.001(11.74) CCCC True + 55.0542 999 [C4H10-3H]+ 55.054227 0(0.49) CCCC True + 59.9905 38 [C2H5NO+H]+ 60.04439 0.054(898.3) O=CNC True + 63.0268 170 [C2H6S+H]+ 63.026297 0(7.99) SCC True + 72.0452 117 [C3H7NO-H]+ 72.044391 0.001(11.23) O=CNCC True + 83.0861 221 [C6H12-H]+ 83.085529 0.001(6.87) C1CCCCC1 True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 33.0337 8.9436 89 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02266.txt b/MSSJ/MSBNK-MSSJ-MSJ02266.txt index 13f19300773..4d007ec9595 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02266.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02266.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02266 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4l-9000000000-71e194608f2bf4f04666 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0232 176 [C3H8-5H]+ 39.022925 0(7.04) CCC True + 41.0389 242 [C3H8-3H]+ 41.038575 0(7.91) CCC True + 44.0132 380 [CH3NO-H]+ 44.013092 0(2.46) O=CN True + 53.0393 29 [C4H10-5H]+ 53.038577 0.001(13.63) CCCC True + 55.0544 999 [C4H10-3H]+ 55.054227 0(3.14) CCCC True + 59.9908 40 [C2H5NO+H]+ 60.04439 0.054(893.3) O=CNC True + 63.0268 49 [C2H6S+H]+ 63.026297 0(7.99) SCC True + 72.0449 34 [C3H7NO-H]+ 72.044391 0.001(7.06) O=CNCC True + 83.0861 48 [C6H12-H]+ 83.085529 0.001(6.87) C1CCCCC1 True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 33.0336 8.6629 87 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02267.txt b/MSSJ/MSBNK-MSSJ-MSJ02267.txt index 4e98e7132a9..39205749865 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02267.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02267.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02267 -RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2 CH$LINK: CAS 1134-23-2 CH$LINK: CHEMSPIDER 13698 CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 14337 +CH$LINK: PUBCHEM CID:14337 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,13 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4l-9000000000-02a211dc7cbe77531e2a +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0234 329 [C3H8-5H]+ 39.022925 0(12.16) CCC True + 41.0391 319 [C3H8-3H]+ 41.038575 0.001(12.78) CCC True + 44.0134 409 [C2H7N-H]+ 44.049476 0.036(819.67) NCC True + 53.0389 63 [C4H10-5H]+ 53.038577 0(6.09) CCCC True + 55.0545 999 [C4H10-3H]+ 55.054227 0(4.96) CCCC True + 59.9912 51 [C2H5NO+H]+ 60.04439 0.053(886.62) O=CNC True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 33.0339 12.3369 123 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02268.txt b/MSSJ/MSBNK-MSSJ-MSJ02268.txt index f29b0e199bd..ec34f353c88 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02268.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02268.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02269.txt b/MSSJ/MSBNK-MSSJ-MSJ02269.txt index 3808e6fe670..9a19ded38fe 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02269.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02269.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02269 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-00di-0090000000-b127f4e0e6bd274e70b2 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 86.0608 34 [C4H9NO-H]+ 86.060039 0.001(8.84) O=CNC(C)C True + 128.1073 45 [C7H15NO-H]+ 128.106983 0(2.48) O=CN(C(C)C)C(C)C True + 228.0016 57 [C7H11Cl2NOS+H]+ 228.001112 0(2.14) O=C(SCC(Cl)=CCl)NC(C)C True + 270.0464 999 [C10H17Cl2NOS+H]+ 270.048078 0.002(6.22) O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 86.0608 3.3965 34 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02270.txt b/MSSJ/MSBNK-MSSJ-MSJ02270.txt index 6a0d4f1d804..7bfbbf8786c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02270.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02270.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02270 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-009l-9580000000-f3f745348c5f8c90b077 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0393 27 [C3H6-H]+ 41.038578 0.001(17.6) C=CC True + 43.0546 227 [C3H8-H]+ 43.054226 0(8.7) CCC True + 86.0604 999 [C4H9NO-H]+ 86.060039 0(4.19) O=CNC(C)C True + 106.9729 69 [C3H5ClS-H]+ 106.971676 0.001(11.45) ClC=CCS True + 108.9617 139 [C3H4Cl2-H]+ 108.960636 0.001(9.77) ClC=C(Cl)C True + 128.1078 273 [C7H15NO-H]+ 128.106983 0.001(6.38) O=CN(C(C)C)C(C)C True + 142.9492 282 [C3H4Cl2S+H]+ 142.948347 0.001(5.97) ClC=C(Cl)CS True + 228.0022 426 [C7H11Cl2NOS+H]+ 228.001112 0.001(4.77) O=C(SCC(Cl)=CCl)NC(C)C True + 270.049 737 [C10H17Cl2NOS+H]+ 270.048078 0.001(3.41) O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 41.0393 2.7144 27 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02271.txt b/MSSJ/MSBNK-MSSJ-MSJ02271.txt index 1cb32202f5b..ea1539b12a2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02271.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02271.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02271 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-052f-9800000000-5e4337c4b5ec54e731c1 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.039 150 [C3H6-H]+ 41.038578 0(10.29) C=CC True + 43.0544 942 [C3H8-H]+ 43.054226 0(4.05) CCC True + 46.9954 58 [CH4S-H]+ 46.994999 0(8.54) SC True + 58.0656 33 [C3H9N-H]+ 58.065124 0(8.19) NC(C)C True + 82.9451 71 [C4H9NO-4H]+ 83.036564 0.091(1102.71) O=CNC(C)C False + 86.0606 565 [C4H9NO-H]+ 86.060039 0.001(6.52) O=CNC(C)C True + 106.9724 351 [C3H5ClS-H]+ 106.971676 0.001(6.77) ClC=CCS True + 108.9612 999 [C3H4Cl2-H]+ 108.960636 0.001(5.18) ClC=C(Cl)C True + 118.0328 48 [C4H9NOS-H]+ 118.032108 0.001(5.86) O=C(S)NC(C)C True + 128.1081 37 [C7H15NO-H]+ 128.106983 0.001(8.72) O=CN(C(C)C)C(C)C True + 142.9489 437 [C3H4Cl2S+H]+ 142.948347 0.001(3.87) ClC=C(Cl)CS True + 153.0059 67 [C7H13NOS-6H]+ 153.024279 0.018(120.12) O=C(SCC=C)NC(C)C False + 160.0799 44 [C7H15NOS-H]+ 160.079059 0.001(5.25) O=C(S)N(C(C)C)C(C)C True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 33.0337 4.6318 46 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02272.txt b/MSSJ/MSBNK-MSSJ-MSJ02272.txt index 2a49012989f..f291a969a7e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02272.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02272.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02272 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4l-9700000000-39fff419972ebbcc3e90 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0388 197 [C3H6-H]+ 41.038578 0(5.42) C=CC True + 43.0544 743 [C3H8-H]+ 43.054226 0(4.05) CCC True + 46.9954 96 [CH4S-H]+ 46.994999 0(8.54) SC True + 58.066 66 [C3H9N-H]+ 58.065124 0.001(15.08) NC(C)C True + 82.9462 171 [C4H9NO-4H]+ 83.036564 0.09(1089.43) O=CNC(C)C False + 86.0605 69 [C4H9NO-H]+ 86.060039 0(5.35) O=CNC(C)C True + 106.9729 245 [C3H5ClS-H]+ 106.971676 0.001(11.45) ClC=CCS True + 108.961 999 [C3H4Cl2-H]+ 108.960636 0(3.34) ClC=C(Cl)C True + 142.9485 85 [C3H4Cl2S+H]+ 142.948347 0(1.07) ClC=C(Cl)CS True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 41.0388 19.7091 197 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02273.txt b/MSSJ/MSBNK-MSSJ-MSJ02273.txt index 1d2834e2d02..411ff4dc20d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02273.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02273.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02273 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,14 +14,14 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm x 150 mm, GL Science (Tokyo Japan) +AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min @@ -31,6 +31,19 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4l-9300000000-3a8f381649f809fbbf5b +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0233 62 [C3H6-3H]+ 39.022928 0(9.54) C=CC True + 41.039 358 [C3H6-H]+ 41.038578 0(10.29) C=CC True + 43.0544 722 [C3H8-H]+ 43.054226 0(4.05) CCC True + 46.9954 132 [CH4S-H]+ 46.994999 0(8.54) SC True + 48.9845 75 [CH4S+H]+ 49.010649 0.026(533.81) SC True + 58.0658 142 [C3H9N-H]+ 58.065124 0.001(11.64) NC(C)C True + 63.0002 44 [C2H3Cl+H]+ 62.999605 0.001(9.44) ClC=C True + 70.996 98 [C3H6S-3H]+ 70.994996 0.001(14.14) SCC=C True + 72.9849 199 [C3H5Cl-3H]+ 72.983957 0.001(12.93) ClC=CC True + 82.9459 466 [C4H9NO-4H]+ 83.036564 0.091(1093.05) O=CNC(C)C False + 106.972 151 [C3H5ClS-H]+ 106.971676 0(3.03) ClC=CCS True + 108.9612 999 [C3H4Cl2-H]+ 108.960636 0.001(5.18) ClC=C(Cl)C True PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 39.0233 6.1598 62 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02274.txt b/MSSJ/MSBNK-MSSJ-MSJ02274.txt index 7cb9bba3938..2bbe13b1498 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02274.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02274.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02274 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,18 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 270.04806 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-000x-9100000000-7f5cbb736517a6801d70 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0235 175 [C3H6-3H]+ 39.022928 0.001(14.67) C=CC True + 41.0389 669 [C3H6-H]+ 41.038578 0(7.85) C=CC True + 43.0545 712 [C3H8-H]+ 43.054226 0(6.37) CCC True + 44.9798 301 [C3H8+H]+ 45.069876 0.09(2002.58) CCC True + 46.995 210 [CH4S-H]+ 46.994999 0(0.03) SC True + 48.9847 280 [CH4S+H]+ 49.010649 0.026(529.73) SC True + 58.0652 207 [C3H9N-H]+ 58.065124 0(1.31) NC(C)C True + 63.0002 105 [C2H3Cl+H]+ 62.999605 0.001(9.44) ClC=C True + 72.9848 545 [C3H5Cl-3H]+ 72.983957 0.001(11.56) ClC=CC True + 82.9459 999 [C4H9NO-4H]+ 83.036564 0.091(1093.05) O=CNC(C)C False + 108.9607 916 [C3H4Cl2-H]+ 108.960636 0(0.59) ClC=C(Cl)C True PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 33.0337 8.8162 88 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02275.txt b/MSSJ/MSBNK-MSSJ-MSJ02275.txt index 53525489da4..1976317bbcf 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02275.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02275.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02275 -RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Diallate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+ Isotopolog ion; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2 CH$LINK: CAS 2303-16-4 CH$LINK: CHEMSPIDER 26694 CH$LINK: INCHIKEY SPANOECCGNXGNR-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 28700 +CH$LINK: PUBCHEM CID:28700 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,9 +28,19 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 270.04807 +MS$FOCUSED_ION: PRECURSOR_M/Z 272.04511 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-009l-9580000000-5705009d5fc11ea8444c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.039 21 [C3H6-H]+ 41.038578 0(10.29) C=CC True + 43.0546 229 [C3H8-H]+ 43.054226 0(8.7) CCC True + 86.0606 999 [C4H9NO-H]+ 86.060039 0.001(6.52) O=CNC(C)C True + 106.9727 34 [C3H5ClS-H]+ 106.971676 0.001(9.58) ClC=CCS True + 108.9692 53 [C3H5ClS-H]+(37Cl) 108.968726 0(4.3) ClC=CCS True + 110.9588 120 [C3H4Cl2-H]+(37Cl) 110.95769 0.001(9.77) ClC=C(Cl)C True + 128.1076 274 [C7H15NO-H]+ 128.106983 0.001(4.82) O=CN(C(C)C)C(C)C True + 144.9462 278 [C3H4Cl2S+H]+(37Cl) 144.945397 0(5.97) ClC=C(Cl)CS True + 272.0462 718 [C10H17Cl2NOS+H]+(37Cl) 272.045128 0.001(3.41) O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 41.039 2.1087 21 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02276.txt b/MSSJ/MSBNK-MSSJ-MSJ02276.txt index 94f78e07e32..3fbe7c2764e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02276.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02276.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02277.txt b/MSSJ/MSBNK-MSSJ-MSJ02277.txt index 0cfbf98f793..85d3890459e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02277.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02277.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02277 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-03di-0000090000-b67133ca5d3d598a4c96 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0159 7 [C7H4F2O-H]+ 141.014652 0.001(8.85) O=CC=1C(F)=CC=CC1F True + 158.0421 24 [C7H5F2NO+H]+ 158.041197 0.001(5.72) O=C(N)C=1C(F)=CC=CC1F True + 327.9743 4 [C9H5Cl2F6NO+H]+ 327.972517 0.002(5.44) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 510.9834 999 [C17H8Cl2F8N2O3+H]+ 510.985701 0.002(4.5) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 141.0159 0.7317 7 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02278.txt b/MSSJ/MSBNK-MSSJ-MSJ02278.txt index ac38c1d8f33..54f4d7eb195 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02278.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02278.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02278 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0bt9-0901040000-964844956ee80382736d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.015 204 [C7H4F2O-H]+ 141.014652 0(2.47) O=CC=1C(F)=CC=CC1F True + 158.041 999 [C7H5F2NO+H]+ 158.041197 0(1.24) O=C(N)C=1C(F)=CC=CC1F True + 327.9732 146 [C9H5Cl2F6NO+H]+ 327.972517 0.001(2.08) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 510.9851 652 [C17H8Cl2F8N2O3+H]+ 510.985701 0.001(1.18) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 141.015 20.4196 204 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02279.txt b/MSSJ/MSBNK-MSSJ-MSJ02279.txt index d8145fcd93b..8b8085bd6f5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02279.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02279.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02279 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4i-0900000000-709936649f3547f80e5a +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0202 15 [C6H4F2-H]+ 113.019733 0(4.13) FC1=CC=CC(F)=C1 True + 141.0148 377 [C7H4F2O-H]+ 141.014652 0(1.05) O=CC=1C(F)=CC=CC1F True + 158.041 999 [C7H5F2NO+H]+ 158.041197 0(1.24) O=C(N)C=1C(F)=CC=CC1F True + 327.972 88 [C9H5Cl2F6NO+H]+ 327.972517 0.001(1.58) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.0202 1.5498 15 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02280.txt b/MSSJ/MSBNK-MSSJ-MSJ02280.txt index 35736124014..61b15551138 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02280.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02280.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02280 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0a4l-0900000000-3721fd226248baccedc7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0144 922 [C7H4F2O-H]+ 141.014652 0(1.79) O=CC=1C(F)=CC=CC1F True + 158.041 999 [C7H5F2NO+H]+ 158.041197 0(1.24) O=C(N)C=1C(F)=CC=CC1F True + 327.9725 94 [C9H5Cl2F6NO+H]+ 327.972517 0(0.05) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 141.0144 92.3031 922 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02281.txt b/MSSJ/MSBNK-MSSJ-MSJ02281.txt index 77f117a7218..15ac859e861 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02281.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02281.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02281 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0900000000-5cbac542c8f323d98c26 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0201 35 [C6H4F2-H]+ 113.019733 0(3.25) FC1=CC=CC(F)=C1 True + 141.0148 999 [C7H4F2O-H]+ 141.014652 0(1.05) O=CC=1C(F)=CC=CC1F True + 158.0414 491 [C7H5F2NO+H]+ 158.041197 0(1.29) O=C(N)C=1C(F)=CC=CC1F True + 327.9738 44 [C9H5Cl2F6NO+H]+ 327.972517 0.001(3.91) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 113.0201 3.538 35 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02282.txt b/MSSJ/MSBNK-MSSJ-MSJ02282.txt index bfadc57e3e4..80abe4fb0b7 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02282.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02282.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02282 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 510.98569 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0900000000-c40de6dcdf6a8655ca91 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0204 64 [C6H4F2-H]+ 113.019733 0.001(5.9) FC1=CC=CC(F)=C1 True + 141.0146 999 [C7H4F2O-H]+ 141.014652 0(0.37) O=CC=1C(F)=CC=CC1F True + 158.0416 151 [C7H5F2NO+H]+ 158.041197 0(2.55) O=C(N)C=1C(F)=CC=CC1F True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 113.0204 6.3998 64 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02283.txt b/MSSJ/MSBNK-MSSJ-MSJ02283.txt index bfbb40fe3b9..08ef4b38013 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02283.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02283.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02283 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+ Isotopolog ion; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,9 +28,14 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857 +MS$FOCUSED_ION: PRECURSOR_M/Z 512.98274 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0bt9-0901040000-e1ba6ee2bd4870740862 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 141.0152 185 [C7H4F2O-H]+ 141.014652 0.001(3.89) O=CC=1C(F)=CC=CC1F True + 158.0413 999 [C7H5F2NO+H]+ 158.041197 0(0.65) O=C(N)C=1C(F)=CC=CC1F True + 329.9699 146 [C9H5Cl2F6NO+H]+(37Cl) 327.972517 0.001(2.08) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 512.9831 552 [C17H8Cl2F8N2O3+H]+(37Cl) 512.982751 0(0.7) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 141.0152 18.5535 185 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02284.txt b/MSSJ/MSBNK-MSSJ-MSJ02284.txt index 4b6fe5ba19b..446c0eda89b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02284.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02284.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02285.txt b/MSSJ/MSBNK-MSSJ-MSJ02285.txt index 45c673ec492..e61a2dc93d5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02285.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02285.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02285 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-052r-0005690000-cae785e19992e7b4c426 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 146.9875 14 [C3H3F5O-3H]- 146.98748 0(0.14) FC(O)C(F)C(F)(F)F True + 201.9464 14 [C7H5Cl2NO2-3H]- 201.946815 0(2.06) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 325.9576 59 [C9H5Cl2F6NO-H]- 325.957964 0(1.12) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 338.972 597 [C11H8ClF5N2O3-7H]- 338.960147 0.012(34.97) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True + 452.9878 26 [C17H10ClF7N2O3-5H]- 452.988248 0(0.99) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True + 468.9575 114 [C17H10Cl2F6N2O3-5H]- 468.958707 0.001(2.57) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True + 472.9939 13 [C17H9ClF8N2O3-3H]- 472.994468 0.001(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl True + 488.9621 526 [C17H9Cl2F7N2O3-3H]- 488.964927 0.003(5.78) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True + 508.9676 999 [C17H8Cl2F8N2O3-H]- 508.971148 0.004(6.97) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 146.9875 1.3729 14 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02286.txt b/MSSJ/MSBNK-MSSJ-MSJ02286.txt index 160b5ca999e..3f6275cdd9f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02286.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02286.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02286 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,22 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-002r-0009300000-55158c9fcb7b67a10789 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9983 18 [CH3NO-3H]- 41.998539 0(5.69) O=CN True + 146.9872 28 [C3H3F5O-3H]- 146.98748 0(1.9) FC(O)C(F)C(F)(F)F True + 156.0265 51 [C7H5F2NO-H]- 156.026644 0(0.92) O=C(N)C=1C(F)=CC=CC1F True + 174.9599 9 [C7H5ClF2O-3H]- 174.976768 0.017(96.41) FC(F)OC=1C=CC=C(Cl)C1 True + 201.9464 219 [C7H5Cl2NO2-3H]- 201.946815 0(2.06) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 302.9977 63 [C14H10ClFN2O3-5H]- 302.997831 0(0.43) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 325.9562 947 [C9H5Cl2F6NO-H]- 325.957964 0.002(5.41) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 338.9725 999 [C11H8ClF5N2O3-7H]- 338.960147 0.012(36.44) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True + 350.9538 98 [C10H7Cl2F5N2O2-H]- 350.973192 0.019(55.26) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True + 432.9829 20 [C17H11ClF6N2O3-7H]- 432.982028 0.001(2.01) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OCC(F)C(F)(F)F)C=C2Cl True + 445.9592 26 [C17H13ClF8N2O-2H]- 446.043767 0.085(189.63) FC1=CC=CC(F)=C1CNCNC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl False + 452.9879 252 [C17H10ClF7N2O3-5H]- 452.988248 0(0.77) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True + 468.9584 90 [C17H10Cl2F6N2O3-5H]- 468.958707 0(0.66) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True + 488.9639 376 [C17H9Cl2F7N2O3-3H]- 488.964927 0.001(2.1) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True + 508.9708 101 [C17H8Cl2F8N2O3-H]- 508.971148 0(0.68) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 34.9692 2.089 21 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02287.txt b/MSSJ/MSBNK-MSSJ-MSJ02287.txt index cb10b702866..0ce3d7bdb7a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02287.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02287.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02287 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0fbi-0119000000-736c93d7711285b96e83 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9981 63 [CH3NO-3H]- 41.998539 0(10.45) O=CN True + 146.9871 30 [C3H3F5O-3H]- 146.98748 0(2.59) FC(O)C(F)C(F)(F)F True + 156.0264 20 [C7H5F2NO-H]- 156.026644 0(1.56) O=C(N)C=1C(F)=CC=CC1F True + 174.9588 202 [C7H5ClF2O-3H]- 174.976768 0.018(102.7) FC(F)OC=1C=CC=C(Cl)C1 True + 201.9458 336 [C7H6Cl2FNO-7H]- 201.926822 0.019(93.98) FCOC1=CC(Cl)=C(N)C=C1Cl True + 257.9996 36 [C8H6Cl2F3NO-H]- 257.970568 0.029(112.53) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 285.9448 35 [C9H7Cl2F4NO-5H]- 285.945493 0.001(2.42) FC(COC1=CC(Cl)=C(N)C=C1Cl)C(F)(F)F True + 302.9972 110 [C14H10ClFN2O3-5H]- 302.997831 0.001(2.08) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 305.9516 42 [C9H6Cl2F5NO-3H]- 305.951744 0(0.47) FC(OC1=CC(Cl)=C(N)C=C1Cl)C(F)C(F)(F)F True + 325.956 999 [C9H5Cl2F6NO-H]- 325.957964 0.002(6.03) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 338.9726 759 [C11H8ClF5N2O3-7H]- 338.960147 0.012(36.74) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True + 350.9528 144 [C15H10ClF3N2O3-7H]- 350.978976 0.026(74.59) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OCF)C=C2Cl True + 452.9874 98 [C17H10ClF7N2O3-5H]- 452.988248 0.001(1.87) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 34.9689 3.0142 30 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02288.txt b/MSSJ/MSBNK-MSSJ-MSJ02288.txt index b055dad3d41..ec74f661409 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02288.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02288.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02288 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,26 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0fki-1749000000-8ef480486f7b9ff961ad +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.998 140 [CH3NO-3H]- 41.998539 0.001(12.83) O=CN True + 93.0144 11 [C6H5F-3H]- 93.014602 0(2.18) FC=1C=CC=CC1 True + 113.0208 32 [C6H4F2-H]- 113.02083 0(0.27) FC1=CC=CC(F)=C1 True + 130.9925 16 [C3H3F5-3H]- 130.992561 0(0.47) FCC(F)C(F)(F)F True + 146.9874 56 [C3H3F5O-3H]- 146.98748 0(0.54) FC(O)C(F)C(F)(F)F True + 165.97 22 [C7H6ClNO2-5H]- 165.970136 0(0.82) O=CNC1=CC=C(O)C=C1Cl True + 174.9587 999 [C7H5ClF2O-3H]- 174.976768 0.018(103.27) FC(F)OC=1C=CC=C(Cl)C1 True + 199.9552 61 [C7H5Cl2NO2-5H]- 199.931165 0.024(120.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 201.9463 528 [C7H6Cl2FNO-7H]- 201.926822 0.019(96.45) FCOC1=CC(Cl)=C(N)C=C1Cl True + 258.0004 68 [C8H6Cl2F3NO-H]- 257.970568 0.03(115.63) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 265.9393 33 [C9H7Cl2F2NO2-3H]- 265.959251 0.02(75.02) O=CNC=1C=C(Cl)C(OC(F)CF)=CC1Cl True + 285.9455 93 [C9H7Cl2F4NO-5H]- 285.945493 0(0.02) FC(COC1=CC(Cl)=C(N)C=C1Cl)C(F)(F)F True + 294.9614 29 [C9H6Cl2F2N2O3-3H]- 294.949425 0.012(40.6) O=CNC(=O)NC=1C=C(Cl)C(OC(F)F)=CC1Cl True + 301.9901 40 [C10H7ClF5NO2-H]- 302.001268 0.011(36.98) O=CNC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True + 302.9978 242 [C10H7ClF5NO2]- 303.009094 0.011(37.27) O=CNC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl False + 305.9516 60 [C9H6Cl2F5NO-3H]- 305.951744 0(0.47) FC(OC1=CC(Cl)=C(N)C=C1Cl)C(F)C(F)(F)F True + 325.9579 428 [C9H5Cl2F6NO-H]- 325.957964 0(0.2) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 338.974 596 [C11H8ClF5N2O3-7H]- 338.960147 0.014(40.87) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True + 350.9541 109 [C10H7Cl2F5N2O2-H]- 350.973192 0.019(54.4) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 34.969 5.2775 53 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02289.txt b/MSSJ/MSBNK-MSSJ-MSJ02289.txt index 8554b3229a1..22d9cc595d0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02289.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02289.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02289 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,17 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00di-1922000000-69aadd6b5679634c21d1 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9981 149 [CH3NO-3H]- 41.998539 0(10.45) O=CN True + 113.0205 42 [C6H4F2-H]- 113.02083 0(2.92) FC1=CC=CC(F)=C1 True + 146.9872 53 [C3H3F5O-3H]- 146.98748 0(1.9) FC(O)C(F)C(F)(F)F True + 165.9696 40 [C7H6ClNO2-5H]- 165.970136 0.001(3.23) O=CNC1=CC=C(O)C=C1Cl True + 174.9583 999 [C7H5ClF2O-3H]- 174.976768 0.018(105.56) FC(F)OC=1C=CC=C(Cl)C1 True + 199.9546 74 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 201.9463 303 [C7H6Cl2FNO-7H]- 201.926822 0.019(96.45) FCOC1=CC(Cl)=C(N)C=C1Cl True + 258.0001 36 [C8H6Cl2F3NO-H]- 257.970568 0.03(114.47) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 302.9976 152 [C14H10ClFN2O3-5H]- 302.997831 0(0.76) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 338.9739 127 [C11H8ClF5N2O3-7H]- 338.960147 0.014(40.57) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 34.969 5.0567 51 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02290.txt b/MSSJ/MSBNK-MSSJ-MSJ02290.txt index f4e70d7e58a..576258dbcdd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02290.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02290.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02290 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,26 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 508.97114 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00di-2920000000-abb5ebfbb2348a1b3ced +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9978 265 [CH3NO-3H]- 41.998539 0.001(17.59) O=CN True + 93.0143 46 [C6H5F-3H]- 93.014602 0(3.25) FC=1C=CC=CC1 True + 113.0204 78 [C6H4F2-H]- 113.02083 0(3.8) FC1=CC=CC(F)=C1 True + 130.9923 19 [C3H4F4O-H]- 131.01256 0.02(154.67) FC(CO)C(F)(F)F True + 146.9871 79 [C3H3F5O-3H]- 146.98748 0(2.59) FC(O)C(F)C(F)(F)F True + 165.9698 87 [C7H6ClNO2-5H]- 165.970136 0(2.03) O=CNC1=CC=C(O)C=C1Cl True + 174.959 999 [C7H5ClF2O-3H]- 174.976768 0.018(101.56) FC(F)OC=1C=CC=C(Cl)C1 True + 185.9521 11 [C7H6ClF2NO-7H]- 185.956378 0.004(23.01) FC(F)OC1=CC=C(N)C(Cl)=C1 True + 199.9546 105 [C7H5Cl2NO2-5H]- 199.931165 0.023(117.2) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 201.9466 234 [C7H6Cl2FNO-7H]- 201.926822 0.02(97.94) FCOC1=CC(Cl)=C(N)C=C1Cl True + 229.9631 16 [C8H6Cl2FNO2-7H]- 229.921741 0.041(179.85) O=CNC=1C=C(Cl)C(OCF)=CC1Cl True + 231.9976 23 [C8H6Cl2FNO2-5H]- 231.937391 0.06(259.52) O=CNC=1C=C(Cl)C(OCF)=CC1Cl True + 239.0275 15 [C9H6F6O-5H]- 238.993711 0.034(141.36) FC(C(F)(F)F)C(F)(F)OC=1C=CC=CC1 True + 258.0009 23 [C8H6Cl2F3NO-H]- 257.970568 0.03(117.57) FCC(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 267.0221 13 [C9H8ClF3N2O2-H]- 267.015368 0.007(25.21) O=C(N)NC1=CC=C(OC(F)(F)CF)C=C1Cl True + 275.0046 26 [C9H5ClF6O-3H]- 274.97039 0.034(124.4) FC(C(F)(F)F)C(F)(F)OC=1C=CC=C(Cl)C1 True + 294.9606 16 [C9H6Cl2F2N2O3-3H]- 294.949425 0.011(37.89) O=CNC(=O)NC=1C=C(Cl)C(OC(F)F)=CC1Cl True + 302.9994 72 [C14H10ClFN2O3-5H]- 302.997831 0.002(5.18) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 338.9743 22 [C11H8ClF5N2O3-7H]- 338.960147 0.014(41.75) O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl True PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 34.9688 12.4262 124 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02291.txt b/MSSJ/MSBNK-MSSJ-MSJ02291.txt index d1271eed7ef..1cf67da860e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02291.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02291.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02291 -RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Lufenuron; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]- Isotopolog ion; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19) CH$LINK: CAS 103055-07-8 CH$LINK: CHEMSPIDER 64813 CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 71777 +CH$LINK: PUBCHEM CID:71777 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,9 +28,27 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 508.97115 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.96819 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-002f-0009200000-a1c72ded33e53991d2b7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.9981 17 [CH3NO-3H]- 41.998539 0(10.45) O=CN True + 146.9877 29 [C3H3F5O-3H]- 146.98748 0(1.5) FC(O)C(F)C(F)(F)F True + 156.0266 47 [C7H5F2NO-H]- 156.026644 0(0.28) O=C(N)C=1C(F)=CC=CC1F True + 176.957 10 [C7H5ClF2O-3H]-(37Cl) 176.973818 0.017(95) FC(F)OC=1C=CC=C(Cl)C1 True + 203.9435 210 [C7H5Cl2NO2-3H]-(37Cl) 203.943865 0(1.8) O=CNC=1C=C(Cl)C(O)=CC1Cl True + 302.9977 30 [C14H10ClFN2O3-5H]- 302.997831 0(0.43) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 304.9964 31 [C14H10ClFN2O3-5H]-(37Cl) 304.994881 0(5.0) O=C(NC(=O)C=1C=CC=CC1F)NC2=CC=C(O)C=C2Cl True + 325.9587 11 [C9H5Cl2F6NO-H]- 325.957964 0.001(2.26) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 327.9537 921 [C9H5Cl2F6NO-H]-(37Cl) 327.955014 0.001(4.0) FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(N)C=C1Cl True + 340.9702 999 O=CNC(=O)NC1=CC=C(OC(F)C(F)C(F)(F)F)C=C1Cl 340.957197 0.013(38) NA NA + 352.9497 101 [C10H7Cl2F5N2O2-H]-(37Cl) 352.970242 0.02(58.2) O=C(N)NC=1C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC1Cl True + 447.9569 23 [C17H11Cl2F5N2O3-8H]- 447.944632 0.012(27.39) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCCC(F)(F)F)=CC2Cl False + 452.9879 106 [C17H10ClF7N2O3-5H]- 452.988248 0(0.77) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True + 454.9853 113 [C17H10ClF7N2O3-5H]-(37Cl) 454.985298 0(0) O=C(NC(=O)C=1C(F)=CC=CC1F)NC2=CC=C(OC(F)C(F)C(F)(F)F)C=C2Cl True + 470.9551 81 [C17H10Cl2F6N2O3-5H]-(37Cl) 470.955757 0(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OCC(F)C(F)(F)F)=CC2Cl True + 490.9614 348 [C17H9Cl2F7N2O3-3H]-(37Cl) 490.961977 0(1.2) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)C(F)C(F)(F)F)=CC2Cl True + 510.9684 100 [C17H8Cl2F8N2O3-H]-(37Cl) 510.968198 0(0.4) O=C(NC(=O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl True PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 34.9691 1.1244 11 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02292.txt b/MSSJ/MSBNK-MSSJ-MSJ02292.txt index b24f273d1a8..87787b79a8b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02292.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02292.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02293.txt b/MSSJ/MSBNK-MSSJ-MSJ02293.txt index 587574e4412..252cc0eb6c4 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02293.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02293.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02293 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -28,12 +28,16 @@ AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate -MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_M/Z 873.499487 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-0000010090-ba577690207864e4beef +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 193.1588 31 [C12H20O2-3H]+ 193.122308 0.036(188.92) O1CCCCC12OC(CC)C(C=C2)C True + 711.411 29 [C41H60O10-H]+ 711.410267 0.001(1.03) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 873.5019 999 [C48H72O14+H]+ 873.499464 0.002(2.79) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. - 567.3303 16.9316 169 - 711.4101 7.4945 75 - 890.52 100 999 + 193.1588 0.1844 31 + 711.411 0.1769 29 + 873.5019 6.0374 999 // diff --git a/MSSJ/MSBNK-MSSJ-MSJ02294.txt b/MSSJ/MSBNK-MSSJ-MSJ02294.txt index 0f72bf55584..b1e4b484cdb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02294.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02294.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02294 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -31,6 +31,10 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0006-0000010090-ba577690207864e4beef +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 567.3303 169 [C34H48O7-H]+ 567.331653 0.001(2.39) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 711.4101 75 [C41H60O10-H]+ 711.410267 0(0.23) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 890.52 999 [C48H72O14+NH4]+ 890.525464 0.005(6.14) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 567.3303 16.9316 169 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02295.txt b/MSSJ/MSBNK-MSSJ-MSJ02295.txt index 50724787d99..6f08e6c77bb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02295.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02295.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02295 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,19 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-066r-0105090020-98ab7afde7331fc87606 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 145.0871 36 [C7H14O3-H]+ 145.085926 0.001(8.09) OC1C(OCCC1OC)C True + 162.1136 35 [C7H14O3-2H+NH4]+ 162.111926 0.002(10.32) OC1C(OCCC1OC)C True + 193.1598 72 [C12H20O2-3H]+ 193.122308 0.037(194.1) O1CCCCC12OC(CC)C(C=C2)C True + 199.1127 49 [C11H18O3+H]+ 199.132872 0.02(101.31) OC1CC(OC2(OCC(C=C2)C)C1)C True + 257.1397 54 [C14H24O4+H]+ 257.174726 0.035(136.22) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True + 305.2108 508 [C14H26O7-H]+ 305.159473 0.051(168.17) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 307.2271 299 [C14H26O7+H]+ 307.175123 0.052(169.18) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 549.3196 60 [C34H50O6-5H]+ 549.321044 0.001(2.63) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True + 565.3162 172 [C34H50O7-5H]+ 565.315978 0(0.39) O=C1OC2CC(OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True + 567.3302 999 [C34H48O7-H]+ 567.331653 0.001(2.56) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 711.4107 88 [C41H60O10-H]+ 711.410267 0(0.61) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 873.4988 275 [C48H72O14+H]+ 873.499464 0.001(0.76) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 145.0871 3.5735 36 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02296.txt b/MSSJ/MSBNK-MSSJ-MSJ02296.txt index e73bf3a68d1..7bbfc7c92da 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02296.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02296.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02296 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0a4i-0209010000-a3b182ade8dbc90baf37 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 95.05 19 [C6H10O-3H]+ 95.049142 0.001(9.02) O1CC=CC(C)C1 True + 97.0658 17 [C7H16-3H]+ 97.101175 0.035(364.44) CCCC(C)CC True + 113.0602 36 [C7H16O-3H]+ 113.096094 0.036(317.47) OC(CC)C(C)CC True + 145.0866 134 [C7H14O3-H]+ 145.085926 0.001(4.65) OC1C(OCCC1OC)C True + 169.1225 24 [C10H18O2-H]+ 169.122303 0(1.17) OC1OC(C(C=C1)C)C(C)CC True + 193.1596 89 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True + 199.1129 29 [C11H18O3+H]+ 199.132872 0.02(100.3) OC1CC(OC2(OCC(C=C2)C)C1)C True + 257.1393 34 [C14H24O4+H]+ 257.174726 0.035(137.77) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True + 305.2104 999 [C14H26O7-H]+ 305.159473 0.051(166.86) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 375.1822 42 [C19H34O7+H]+ 375.237745 0.056(148.05) OC1C(OC(OC2C(OC(OCC(=CC)C)CC2OC)C)CC1OC)C True + 549.3221 83 [C34H50O6-5H]+ 549.321044 0.001(1.92) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True + 565.3158 53 [C34H50O7-5H]+ 565.315978 0(0.32) O=C1OC2CC(OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True + 567.3312 144 [C34H48O7-H]+ 567.331653 0(0.8) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 95.05 1.8959 19 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02297.txt b/MSSJ/MSBNK-MSSJ-MSJ02297.txt index 60461995115..c4da215af13 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02297.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02297.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02297 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,21 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0a4i-0509000000-6d4a091bcc6073e74d90 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 69.0339 12 [C4H8O-3H]+ 69.033494 0(5.88) OCC(=C)C True + 95.0497 51 [C6H10O-3H]+ 95.049142 0.001(5.87) O1CC=CC(C)C1 True + 97.0653 35 [C7H16-3H]+ 97.101175 0.036(369.59) CCCC(C)CC True + 109.1011 20 [C8H16-3H]+ 109.101175 0(0.68) C=CC(C)CCCC True + 113.0599 118 [C7H16O-3H]+ 113.096094 0.036(320.13) OC(CC)C(C)CC True + 123.1171 28 [C9H18-3H]+ 123.11683 0(2.19) C=CC(C)CC(C)CC True + 145.086 269 [C7H14O3-H]+ 145.085926 0(0.51) OC1C(OCCC1OC)C True + 151.1118 22 [C10H18O-3H]+ 151.111749 0(0.34) O1CC=CC(C)C1C(C)CC True + 169.1228 83 [C10H18O2-H]+ 169.122303 0(2.94) OC1OC(C(C=C1)C)C(C)CC True + 193.1588 108 [C12H20O2-3H]+ 193.122308 0.036(188.92) O1CCCCC12OC(CC)C(C=C2)C True + 199.1125 30 [C10H14O4+H]+ 199.096479 0.016(80.46) O=CC1C=C(C)C(O)C2OCCC12O True + 245.1176 59 [C12H24O5-3H]+ 245.138345 0.021(84.63) OC1C(OC(OC(COC)CC)CC1OC)C True + 305.2101 999 [C14H26O7-H]+ 305.159473 0.051(165.88) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 549.3217 61 [C34H50O6-5H]+ 549.321044 0.001(1.19) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 69.0339 1.2044 12 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02298.txt b/MSSJ/MSBNK-MSSJ-MSJ02298.txt index eae8c938b01..86c817c79eb 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02298.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02298.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02298 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,34 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0a4j-1916000000-7faea880066971e96e4e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 69.0344 49 [C4H8O-3H]+ 69.033494 0.001(13.12) OCC(=C)C True + 81.0708 25 [C6H14-5H]+ 81.069877 0.001(11.39) CCCCCC True + 85.0298 26 [C5H12O-3H]+ 85.06479 0.035(411.5) OCC(C)CC True + 95.0496 144 [C6H10O-3H]+ 95.049142 0(4.82) O1CC=CC(C)C1 True + 97.0651 67 [C7H16-3H]+ 97.101175 0.036(371.65) CCCC(C)CC True + 105.0706 10 [C5H12O2+H]+ 105.091009 0.02(194.24) OC(COC)CC True + 107.0862 18 [C8H16-5H]+ 107.085525 0.001(6.31) C=CC(C)CCCC True + 109.0656 28 [C7H12O-3H]+ 109.06479 0.001(7.43) O1CC(C=CC1C)C True + 109.1019 88 [C8H16-3H]+ 109.101175 0.001(6.65) C=CC(C)CCCC True + 113.0604 282 [C7H16O-3H]+ 113.096094 0.036(315.7) OC(CC)C(C)CC True + 121.0664 14 [C5H12O3+H]+ 121.08592 0.02(161.24) OC(C)C(O)COC True + 121.1014 31 [C5H12O3+H]+ 121.08592 0.015(127.82) OC(C)C(O)COC True + 123.1169 114 [C9H18-3H]+ 123.11683 0(0.57) C=CC(C)CC(C)CC True + 127.0762 36 [C7H12O2-H]+ 127.075351 0.001(6.68) OC1(OCC(C=C1)C)C True + 137.0965 30 [C9H16O-3H]+ 137.096094 0(2.96) O1C(C=CC(C)C1CC)C True + 145.0864 427 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True + 151.1123 90 [C10H18O-3H]+ 151.111749 0.001(3.65) O1CC=CC(C)C1C(C)CC True + 169.1231 173 [C10H18O2-H]+ 169.122303 0.001(4.71) OC1OC(C(C=C1)C)C(C)CC True + 193.1596 132 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True + 199.1133 40 [C10H14O4+H]+ 199.096479 0.017(84.48) O=CC1C=C(C)C(O)C2OCCC12O True + 215.1066 16 [C10H14O5+H]+ 215.091398 0.015(70.67) O=C(O)C1C=C(C)C(O)C2OCCC12O True + 221.1545 35 [C14H24O2-3H]+ 221.153604 0.001(4.05) O1CCCCC12OC(C(C=C2)C)C(C)CC True + 245.1183 96 [C12H24O5-3H]+ 245.138345 0.02(81.78) OC1C(OC(OC(COC)CC)CC1OC)C True + 261.1136 23 [C15H20O4-3H]+ 261.112146 0.001(5.57) O=CC1C=C(C)C(O)C2OCC(=CC=CCC)C12O True + 287.2025 35 [C14H21O5+NH4]+ 287.172162 0.03(105.63) O=C(OC(C)C)[CH]C=C(C)C(O)C1OCC(=C)C1O True + 305.2108 999 [C14H26O7-H]+ 305.159473 0.051(168.17) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 549.3188 50 [C34H50O6-5H]+ 549.321044 0.002(4.09) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 69.0344 4.9325 49 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02299.txt b/MSSJ/MSBNK-MSSJ-MSJ02299.txt index 12ef2ad32ab..1656abb2306 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02299.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02299.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02299 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,32 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 890.52603 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-06r2-2902000000-e4219b510846c1b8f784 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 43.0186 33 [C2H6O-3H]+ 43.017843 0.001(17.61) O(C)C True + 69.0341 202 [C4H8O-3H]+ 69.033494 0.001(8.77) OCC(=C)C True + 81.0707 80 [C6H14-5H]+ 81.069877 0.001(10.16) CCCCCC True + 85.0291 92 [C5H12O-3H]+ 85.06479 0.036(419.74) OCC(C)CC True + 87.0449 47 [C4H10O2-3H]+ 87.044053 0.001(9.73) OCC(OC)C True + 93.0707 85 [C7H14-5H]+ 93.069877 0.001(8.85) C=CC(C)CCC True + 95.0497 513 [C6H10O-3H]+ 95.049142 0.001(5.87) O1CC=CC(C)C1 True + 97.0654 185 [C7H16-3H]+ 97.101175 0.036(368.56) CCCC(C)CC True + 109.0652 94 [C7H14O-5H]+ 109.064788 0(3.78) OC(CC)C(C=C)C True + 109.1021 347 [C8H16-3H]+ 109.101175 0.001(8.48) C=CC(C)CCCC True + 113.0601 983 [C7H16O-3H]+ 113.096094 0.036(318.36) OC(CC)C(C)CC True + 119.0861 62 [C5H12O3-H]+ 119.07027 0.016(132.93) OC(C)C(O)COC True + 121.1021 129 [C5H12O3+H]+ 121.08592 0.016(133.6) OC(C)C(O)COC True + 123.117 503 [C9H18-3H]+ 123.11683 0(1.38) C=CC(C)CC(C)CC True + 127.0766 122 [C9H18+H]+ 127.14813 0.072(562.89) C=CC(C)CC(C)CC True + 135.0802 83 [C6H14O3+H]+ 135.101576 0.021(158.24) OC(C)C(O)C(OC)C True + 137.0969 69 [C9H16O-3H]+ 137.096094 0.001(5.88) O1CC=CC(C)C1CCC True + 145.0864 883 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True + 151.1122 258 [C10H18O-3H]+ 151.111749 0(2.98) O1CC=CC(C)C1C(C)CC True + 163.0762 74 [C7H14O4+H]+ 163.096479 0.02(124.36) OC1OC(C)C(O)C(OC)C1 True + 169.123 312 [C10H18O2-H]+ 169.122303 0.001(4.12) OC1OC(C(C=C1)C)C(C)CC True + 193.1596 203 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True + 199.1124 104 [C10H14O4+H]+ 199.096479 0.016(79.96) O=CC1C=C(C)C(O)C2OCCC12O True + 245.1183 191 [C12H24O5-3H]+ 245.138345 0.02(81.78) OC1C(OC(OC(COC)CC)CC1OC)C True + 305.2115 999 [C14H26O7-H]+ 305.159473 0.052(170.46) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 43.0186 3.2971 33 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02300.txt b/MSSJ/MSBNK-MSSJ-MSJ02300.txt index c6e1410c308..0c9b4d052b1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02300.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02300.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02301.txt b/MSSJ/MSBNK-MSSJ-MSJ02301.txt index 06e5d46ff10..68df823aa3c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02301.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02301.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02301 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00di-0000000090-2774dabc947ff310bd2f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 229.1082 4 [C11H22O5-5H]- 229.108152 0(0.21) OC1C(OC(OCC(OC)C)CC1OC)C True + 759.4105 15 [C41H60O13-H]- 759.396105 0.014(18.96) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=C True + 761.4472 17 [C42H66O12-H]- 761.448168 0.001(1.27) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OCOCC)C(OC)C3)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C)C2)OC(CC)C(C)CC True + 835.4621 18 [C48H74O12-7H]- 835.463779 0.002(2.01) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True + 871.48 999 [C48H72O14-H]- 871.484911 0.005(5.64) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 229.1082 0.4115 4 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02302.txt b/MSSJ/MSBNK-MSSJ-MSJ02302.txt index 4888e22832e..b373381f1ba 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02302.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02302.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02302 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,23 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00di-0000000190-1cc4b8b9dd76ee7130f9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 97.0654 1 [C7H16-3H]- 97.102272 0.037(379.87) CCCC(C)CC True + 125.0602 1 [C7H12O2-3H]- 125.060798 0.001(4.79) OC1(OCC(C=C1)C)C True + 229.1081 57 [C11H22O5-5H]- 229.108152 0(0.23) OC1C(OC(OCC(OC)C)CC1OC)C True + 443.2221 4 [C25H34O7-3H]- 443.207542 0.015(32.85) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 529.2961 23 [C30H44O8-3H]- 529.280723 0.015(29.05) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True + 565.3165 46 [C34H48O7-3H]- 565.3171 0.001(1.06) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 575.266 30 [C31H46O10-3H]- 575.286156 0.02(35.04) O=C1OC(C)CC(O)CC=C(C)C(OC2OC(C)C(O)C(OC)C2)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C True + 619.292 5 [C33H50O11-3H]- 619.312401 0.02(32.94) O=CC1C=C(C)C(O)C2OCC(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=C)C)C21O True + 673.3372 5 [C36H54O12-5H]- 673.322935 0.014(21.19) O=C1OCCCCC=CC(OC2OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C2)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 749.3898 8 [C39H58O14-H]- 749.375414 0.014(19.2) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 759.4108 92 [C41H60O13-H]- 759.396105 0.015(19.35) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=C True + 761.4483 48 [C42H66O12-H]- 761.448168 0(0.17) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OCOCC)C(OC)C3)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C)C2)OC(CC)C(C)CC True + 827.4985 7 [C47H74O12-3H]- 827.495079 0.003(4.13) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)CC)CCC5)C)COC12)C True + 835.4631 182 [C48H74O12-7H]- 835.463779 0.001(0.81) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True + 853.4737 95 [C48H72O13-3H]- 853.474388 0.001(0.81) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True + 871.4826 999 [C48H72O14-H]- 871.484911 0.002(2.65) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 97.0654 0.1163 1 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02303.txt b/MSSJ/MSBNK-MSSJ-MSJ02303.txt index ad14a31cc60..44ba4c7eaf6 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02303.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02303.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02303 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-00di-0010030090-a02ff4ca09e3dbf9d406 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 97.0652 6 [C7H16-3H]- 97.102272 0.037(381.93) CCCC(C)CC True + 109.0295 11 [C6H10O2-5H]- 109.0295 0(0) OC1OCC(C=C1)C True + 229.1081 203 [C11H22O5-5H]- 229.108152 0(0.23) OC1C(OC(OCC(OC)C)CC1OC)C True + 443.2235 35 [C25H34O7-3H]- 443.207542 0.016(36) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 529.2963 104 [C30H44O8-3H]- 529.280723 0.016(29.43) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True + 565.3172 383 [C34H48O7-3H]- 565.3171 0(0.18) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 575.2657 46 [C31H46O10-3H]- 575.286156 0.02(35.56) O=C1OC(C)CC(O)CC=C(C)C(OC2OC(C)C(O)C(OC)C2)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C True + 759.4132 72 [C41H60O13-H]- 759.396105 0.017(22.51) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=C True + 761.4493 68 [C42H66O12-H]- 761.448168 0.001(1.49) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OCOCC)C(OC)C3)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C)C2)OC(CC)C(C)CC True + 827.4949 44 [C47H74O12-3H]- 827.495079 0(0.22) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)CC)CCC5)C)COC12)C True + 835.4648 270 [C48H74O12-7H]- 835.463779 0.001(1.22) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True + 853.4756 296 [C48H72O13-3H]- 853.474388 0.001(1.42) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True + 871.4852 999 [C48H72O14-H]- 871.484911 0(0.33) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 97.0652 0.625 6 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02304.txt b/MSSJ/MSBNK-MSSJ-MSJ02304.txt index 277ff61815e..9892267c0b0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02304.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02304.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02304 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,29 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0gk9-0020050090-ed39394195b5481a15d7 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 83.0495 10 [C5H12O-5H]- 83.050237 0.001(8.88) OCC(C)CC True + 85.0293 24 [C4H10O2-5H]- 85.0295 0(2.36) OCC(OC)C True + 97.0655 33 [C7H16-3H]- 97.102272 0.037(378.84) CCCC(C)CC True + 109.0291 154 [C6H10O2-5H]- 109.0295 0(3.67) OC1OCC(C=C1)C True + 135.0451 10 [C8H14O2-7H]- 135.045154 0(0.4) OC1OC(CC)C(C=C1)C True + 153.055 12 [C10H18O-H]- 153.128496 0.074(480.2) O1CC=CC(C)C1C(C)CC True + 229.1075 723 [C11H22O5-5H]- 229.108152 0.001(2.85) OC1C(OC(OCC(OC)C)CC1OC)C True + 271.1338 36 [C18H32O2-9H]- 271.170358 0.037(134.83) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True + 345.1498 25 [C17H32O7-3H]- 345.191887 0.042(121.94) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True + 351.1965 21 [C19H28O6-H]- 351.181322 0.015(43.22) O=C(OC(C)CCO)C1C=C(C)C(O)C2OCC(=CC=CCC)C12O True + 443.2231 136 [C25H34O7-3H]- 443.207542 0.016(35.1) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 455.2795 74 [C27H36O6-H]- 455.243914 0.036(78.16) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True + 511.2852 35 [C30H44O7-5H]- 511.270139 0.015(29.46) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)CC)C1)C)C3C=C(C)C(O)C4OCC(=CC=CCC)C34O True + 529.2965 148 [C30H44O8-3H]- 529.280723 0.016(29.81) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True + 547.3074 29 [C34H50O6-7H]- 547.306491 0.001(1.66) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True + 565.3168 928 [C34H48O7-3H]- 565.3171 0(0.53) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 761.4497 102 [C42H66O12-H]- 761.448168 0.002(2.01) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OCOCC)C(OC)C3)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C)C2)OC(CC)C(C)CC True + 789.4439 98 [C43H66O13-H]- 789.443041 0.001(1.09) O=C1OC2CC(OC3(OC(CCC)C(C=C3)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COCC6(O)C1)C True + 827.4946 116 [C47H74O12-3H]- 827.495079 0(0.58) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)CC)CCC5)C)COC12)C True + 835.4645 332 [C48H74O12-7H]- 835.463779 0.001(0.86) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True + 853.4747 557 [C48H72O13-3H]- 853.474388 0(0.37) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True + 871.4856 999 [C48H72O14-H]- 871.484911 0.001(0.79) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 83.0495 1.0198 10 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02305.txt b/MSSJ/MSBNK-MSSJ-MSJ02305.txt index dcf881bdf17..18d84bd9552 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02305.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02305.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02305 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,36 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-004r-2490140370-b0b9b13e2e5d47c36277 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 81.0344 21 [C5H12O-7H]- 81.034587 0(2.31) OC(CC)CC True + 83.0504 30 [C5H12O-5H]- 83.050237 0(1.96) OCC(C)CC True + 84.0215 49 [C4H10O2-6H]- 84.021675 0(2.09) OCC(OC)C False + 85.0294 108 [C4H10O2-5H]- 85.0295 0(1.18) OCC(OC)C True + 97.029 15 [C7H16-3H]- 97.102272 0.073(755.15) CCCC(C)CC True + 97.0657 86 [C7H16-3H]- 97.102272 0.037(376.77) CCCC(C)CC True + 109.0294 364 [C6H10O2-5H]- 109.0295 0(0.92) OC1OCC(C=C1)C True + 123.0449 25 [C7H12O2-5H]- 123.045148 0(2.02) OC1(OCC(C=C1)C)C True + 125.0606 14 [C7H12O2-3H]- 125.060798 0(1.59) OC1(OCC(C=C1)C)C True + 127.0399 15 [C7H12O2-H]- 127.076449 0.037(287.69) OC1(OCC(C=C1)C)C True + 135.0453 42 [C8H14O2-7H]- 135.045154 0(1.08) OC1OC(CC)C(C=C1)C True + 137.0612 16 [C9H18O-5H]- 137.097196 0.036(262.63) OC(C(C=C)C)C(C)CC True + 153.0557 39 [C10H18O-H]- 153.128496 0.073(475.62) O1CC=CC(C)C1C(C)CC True + 229.108 999 [C11H22O5-5H]- 229.108152 0(0.66) OC1C(OC(OCC(OC)C)CC1OC)C True + 243.1389 32 [C12H24O5-5H]- 243.123792 0.015(62.14) OC1C(OC(OC(COC)CC)CC1OC)C True + 255.1243 23 [C14H24O4-H]- 255.160173 0.036(140.61) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True + 271.1338 76 [C18H32O2-9H]- 271.170358 0.037(134.83) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True + 345.1498 32 [C17H32O7-3H]- 345.191887 0.042(121.94) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True + 351.1961 32 [C19H28O6-H]- 351.181322 0.015(42.08) O=C(OC(C)CCO)C1C=C(C)C(O)C2OCC(=CC=CCC)C12O True + 399.2341 34 [C21H38O7-3H]- 399.238823 0.005(11.83) OC1C(OC(OC2C(OC(OC(C(=CC)C)CC)CC2OC)C)CC1OC)C True + 431.2443 51 [C24H32O7-H]- 431.207537 0.037(85.25) O=C(OC1CC(OC2(OCC(C=C2)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 443.2238 96 [C25H34O7-3H]- 443.207542 0.016(36.68) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 455.2806 86 [C27H36O6-H]- 455.243914 0.037(80.58) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True + 529.2961 65 [C30H44O8-3H]- 529.280723 0.015(29.05) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True + 565.3173 363 [C34H48O7-3H]- 565.3171 0(0.35) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 789.4433 355 [C43H66O13-H]- 789.443041 0(0.33) O=C1OC2CC(OC3(OC(CCC)C(C=C3)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COCC6(O)C1)C True + 835.464 148 [C48H74O12-7H]- 835.463779 0(0.26) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True + 853.4749 303 [C48H72O13-3H]- 853.474388 0.001(0.6) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True + 871.4838 366 [C48H72O14-H]- 871.484911 0.001(1.27) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 81.0344 2.0599 21 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02306.txt b/MSSJ/MSBNK-MSSJ-MSJ02306.txt index f577d35d5c8..5a233d97f17 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02306.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02306.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02306 -RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47 CH$LINK: CAS 65195-55-3 CH$LINK: CHEMSPIDER 10286553 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N -CH$LINK: PUBCHEM CID: 6434889 +CH$LINK: PUBCHEM CID:6434889 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,47 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0570-6980100510-ec3a996159c80ae9f768 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 67.0185 17 [C4H8O-5H]- 67.018941 0(6.59) OCC(=C)C True + 81.0341 55 [C5H12O-7H]- 81.034587 0(6.01) OC(CC)CC True + 83.0496 69 [C5H12O-5H]- 83.050237 0.001(7.67) OCC(C)CC True + 84.0211 214 [C4H10O2-6H]- 84.021675 0.001(6.85) OCC(OC)C False + 85.0288 340 [C4H10O2-5H]- 85.0295 0.001(8.24) OCC(OC)C True + 93.0336 13 [C6H10O-5H]- 93.034589 0.001(10.63) O1CC=CC(C)C1 True + 97.0292 44 [C7H16-3H]- 97.102272 0.073(753.09) CCCC(C)CC True + 97.0655 215 [C7H16-3H]- 97.102272 0.037(378.84) CCCC(C)CC True + 107.0496 40 [C7H14O-7H]- 107.050235 0.001(5.93) OC(CC)C(C=C)C True + 109.0292 731 [C6H10O2-5H]- 109.0295 0(2.76) OC1OCC(C=C1)C True + 122.0367 21 [C7H12O2-6H]- 122.037323 0.001(5.11) OC1(OCC(C=C1)C)C False + 123.0444 52 [C7H12O2-5H]- 123.045148 0.001(6.08) OC1(OCC(C=C1)C)C True + 125.0606 31 [C7H12O2-3H]- 125.060798 0(1.59) OC1(OCC(C=C1)C)C True + 127.0396 23 [C7H12O2-H]- 127.076449 0.037(290.06) OC1(OCC(C=C1)C)C True + 135.0449 98 [C8H14O2-7H]- 135.045154 0(1.88) OC1OC(CC)C(C=C1)C True + 137.0598 37 [C9H18O-5H]- 137.097196 0.037(272.85) OC(C(C=C)C)C(C)CC True + 149.0968 24 [C10H18O-5H]- 149.097196 0(2.66) O1CC=CC(C)C1C(C)CC True + 153.0554 76 [C10H18O-H]- 153.128496 0.073(477.58) O1CC=CC(C)C1C(C)CC True + 161.0609 14 [C7H14O4-H]- 161.081926 0.021(130.55) OC1OC(C)C(O)C(OC)C1 True + 163.0404 25 [C11H20O-5H]- 163.112836 0.072(444.28) O1C(C=CC(C)C1C(C)CC)C True + 171.0812 32 [C8H16O4-5H]- 171.066282 0.015(87.2) OC1C(OC(OC)CC1OC)C True + 178.0626 25 [C11H20O2-6H]- 178.09993 0.037(209.65) OC1(OC(C(C=C1)C)C(C)CC)C False + 197.0963 34 [C11H18O3-H]- 197.118319 0.022(111.72) OC1CC(OC2(OCC(C=C2)C)C1)C True + 223.0758 25 [C12H18O4-3H]- 223.097587 0.022(97.67) O=COC1CC(OC2(OCC(C=C2)C)C1)C True + 225.129 26 [C12H18O4-H]- 225.113237 0.016(70.02) O=COC1CC(OC2(OCC(C=C2)C)C1)C True + 229.1081 999 [C11H22O5-5H]- 229.108152 0(0.23) OC1C(OC(OCC(OC)C)CC1OC)C True + 243.1398 59 [C12H24O5-5H]- 243.123792 0.016(65.84) OC1C(OC(OC(COC)CC)CC1OC)C True + 253.1234 33 [C15H26O3-H]- 253.180925 0.058(227.26) OC1CC(OC2(OC(C(C=C2)C)C(C)CC)C1)C True + 271.1339 68 [C18H32O2-9H]- 271.170358 0.036(134.46) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True + 317.1919 41 [C19H30O4-5H]- 317.17584 0.016(50.63) O=COC1CC(OC2(OC(C(C=C2)C)C(C)CC)C1)CC=CC True + 379.1934 51 [C20H28O7-H]- 379.176226 0.017(45.29) O=C(OC1CCOC(O)C1)C2C=C(C)C(O)C3OCC(=CC=CCC)C23O True + 431.2464 76 [C24H32O7-H]- 431.207537 0.039(90.12) O=C(OC1CC(OC2(OCC(C=C2)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 443.2227 49 [C25H34O7-3H]- 443.207542 0.015(34.2) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 455.2798 58 [C27H36O6-H]- 455.243914 0.036(78.82) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True + 483.278 72 [C28H40O7-5H]- 483.238828 0.039(81.05) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)CC)C1)C)C3C=C(C)C(O)C4OCC(=CC=C)C43O True + 529.2969 40 [C30H44O8-3H]- 529.280723 0.016(30.56) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True + 565.3196 103 [C34H48O7-3H]- 565.3171 0.002(4.42) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 789.4468 574 [C43H66O13-H]- 789.443041 0.004(4.76) O=C1OC2CC(OC3(OC(CCC)C(C=C3)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COCC6(O)C1)C True + 853.4766 138 [C48H72O13-3H]- 853.474388 0.002(2.59) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True + 871.4865 94 [C48H72O14-H]- 871.484911 0.002(1.82) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 67.0185 1.6757 17 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02307.txt b/MSSJ/MSBNK-MSSJ-MSJ02307.txt index 74cf181bcf0..db09ddd4a2d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02307.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02307.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02308.txt b/MSSJ/MSBNK-MSSJ-MSJ02308.txt index 767c37eb265..9d44f8d01f6 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02308.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02308.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02308 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-004i-0000010090-3c1784fc4654bc9dd54e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 179.1435 17 [C8H18O4+H]+ 179.12779 0.016(87.69) OCC(OC(OCCOC)C)C True + 553.3164 183 [C33H46O7-H]+ 553.315967 0(0.78) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 697.391 87 [C40H58O10-H]+ 697.394642 0.004(5.22) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 876.5084 999 [C47H70O14+NH4]+ 876.509839 0.001(1.64) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 179.1435 1.6812 17 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02309.txt b/MSSJ/MSBNK-MSSJ-MSJ02309.txt index 112a6827dbd..02ffe5980c0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02309.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02309.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02309 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,17 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0udl-0270090010-311f1608d178842deeb9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 145.0869 50 [C7H14O3-H]+ 145.085926 0.001(6.72) OC1C(OCCC1OC)C True + 162.1136 61 [C7H14O3-2H+NH4]+ 162.111926 0.002(10.32) OC1C(OCCC1OC)C True + 179.1445 81 [C8H18O4+H]+ 179.12779 0.017(93.27) OCC(OC(OCCOC)C)C True + 199.1128 75 [C10H20O4-5H]+ 199.09648 0.016(81.96) OC1CCC(OCC(OC)C)OC1C True + 257.14 72 [C13H24O5-3H]+ 257.13836 0.002(6.38) OC1CCC(OC1C)OC2C(OCCC2OC)C True + 291.1965 619 [C14H26O6+H]+ 291.18022 0.016(55.91) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True + 293.2125 330 [C13H24O7+H]+ 293.159468 0.053(180.87) OC1OCC(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True + 551.3006 174 [C33H46O7-3H]+ 551.300317 0(0.51) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(O)C(C=CC=C4COC5CC(=CC1C45O)C)C True + 553.3164 999 [C33H46O7-H]+ 553.315967 0(0.78) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 859.4809 171 [C47H70O14+H]+ 859.483839 0.003(3.42) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 145.0869 5.0382 50 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02310.txt b/MSSJ/MSBNK-MSSJ-MSJ02310.txt index 6d89d4eff52..30cb2fb11b5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02310.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02310.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02310 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,13 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0006-0290010000-46b166985e57347e727c +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 113.0598 48 [C6H12O2-3H]+ 113.059709 0(0.81) OC1CCCOC1C True + 145.0864 194 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True + 179.1439 100 [C8H18O4+H]+ 179.12779 0.016(89.93) OCC(OC(OCCOC)C)C True + 245.1184 35 [C12H24O5-3H]+ 245.138345 0.02(81.37) OC1C(OC(OC(COC)CC)CC1OC)C True + 291.1954 999 [C14H26O6+H]+ 291.18022 0.015(52.13) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True + 553.3145 165 [C33H46O7-H]+ 553.315967 0.001(2.65) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 113.0598 4.755 48 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02311.txt b/MSSJ/MSBNK-MSSJ-MSJ02311.txt index 96a4d7fbc2c..eb9303e4cc2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02311.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02311.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02311 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,18 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0006-1590000000-c04297b90a61920349b2 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 69.0333 18 [C4H8O-3H]+ 69.033494 0(2.81) OCC(=C)C True + 95.0505 75 [C6H12O-5H]+ 95.04914 0.001(14.31) OC(C(=C)C)CC True + 97.066 51 [C6H14O-5H]+ 97.064788 0.001(12.49) O(C)C(C)CCC True + 113.0601 124 [C6H12O2-3H]+ 113.059709 0(3.46) OC1CCCOC1C True + 137.0963 46 [C9H16O-3H]+ 137.096094 0(1.51) O1CC=CC(C)C1C(C)C True + 145.0863 311 [C7H14O3-H]+ 145.085926 0(2.58) OC1C(OCCC1OC)C True + 155.1077 104 [C9H16O2-H]+ 155.106662 0.001(6.69) OC1OC(C(C=C1)C)C(C)C True + 179.1437 133 [C8H18O4+H]+ 179.12779 0.016(88.81) OCC(OC(OCCOC)C)C True + 245.1184 63 [C12H24O5-3H]+ 245.138345 0.02(81.37) OC1C(OC(OC(COC)CC)CC1OC)C True + 291.1962 999 [C14H26O6+H]+ 291.18022 0.016(54.88) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True + 535.3031 61 [C33H46O6-3H]+ 535.305444 0.002(4.38) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5CC(=CC1C45O)C)C True PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 69.0333 1.7843 18 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02312.txt b/MSSJ/MSBNK-MSSJ-MSJ02312.txt index 0f5535c5fe0..3525c2e5cb6 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02312.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02312.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02312 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,17 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0007-1960000000-4f119a904d12de68449e +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 69.0346 67 [C4H8O-3H]+ 69.033494 0.001(16.02) OCC(=C)C True + 95.0501 153 [C6H12O-5H]+ 95.04914 0.001(10.1) OC(C(=C)C)CC True + 97.0658 74 [C6H14O-5H]+ 97.064788 0.001(10.43) O(C)C(C)CCC True + 109.1014 121 [C8H16-3H]+ 109.101175 0(2.07) C=CC(C)CC(C)C True + 113.0602 335 [C6H12O2-3H]+ 113.059709 0(4.34) OC1CCCOC1C True + 137.0968 104 [C9H16O-3H]+ 137.096094 0.001(5.15) O1CC=CC(C)C1C(C)C True + 145.0865 439 [C7H14O3-H]+ 145.085926 0.001(3.96) OC1C(OCCC1OC)C True + 155.1071 218 [C9H16O2-H]+ 155.106662 0(2.82) OC1OC(C(C=C1)C)C(C)C True + 179.1441 194 [C8H18O4+H]+ 179.12779 0.016(91.04) OCC(OC(OCCOC)C)C True + 291.1966 999 [C14H26O6+H]+ 291.18022 0.016(56.25) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 69.0346 6.7432 67 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02313.txt b/MSSJ/MSBNK-MSSJ-MSJ02313.txt index f3053d007dc..4fb34fddc9b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02313.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02313.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02313 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,18 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-052e-3920000000-4f850ea9be31953f3d67 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 69.0345 277 [C4H8O-3H]+ 69.033494 0.001(14.57) OCC(=C)C True + 95.0498 469 [C6H12O-5H]+ 95.04914 0.001(6.94) OC(C(=C)C)CC True + 95.0853 149 [C7H14-3H]+ 95.085527 0(2.39) C(=C(C)CCC)C True + 97.0657 266 [C6H14O-5H]+ 97.064788 0.001(9.4) O(C)C(C)CCC True + 109.1009 442 [C8H16-3H]+ 109.101175 0(2.52) C=CC(C)CC(C)C True + 113.06 823 [C6H12O2-3H]+ 113.059709 0(2.57) OC1CCCOC1C True + 137.0969 411 [C9H16O-3H]+ 137.096094 0.001(5.88) O1CC=CC(C)C1C(C)C True + 145.086 999 [C7H14O3-H]+ 145.085926 0(0.51) OC1C(OCCC1OC)C True + 155.1074 471 [C9H16O2-H]+ 155.106662 0.001(4.76) OC1OC(C(C=C1)C)C(C)C True + 179.1445 317 [C8H18O4+H]+ 179.12779 0.017(93.27) OCC(OC(OCCOC)C)C True + 291.1965 950 [C14H26O6+H]+ 291.18022 0.016(55.91) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 69.0345 27.7768 277 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02314.txt b/MSSJ/MSBNK-MSSJ-MSJ02314.txt index fba4e9f8b07..1446ad27d65 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02314.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02314.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02315.txt b/MSSJ/MSBNK-MSSJ-MSJ02315.txt index d8b793c6bb2..cd4bba13857 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02315.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02315.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02315 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 10 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0a4i-0000000090-c6b98686f8ff59578023 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 229.1071 5 [C11H22O5-5H]- 229.108152 0.001(4.59) OC1C(OC(OCC(OC)C)CC1OC)C True + 745.3943 19 [C39H58O14-5H]- 745.344114 0.05(67.33) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 747.4299 18 [C39H58O14-3H]- 747.359764 0.07(93.84) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 821.4473 25 [C47H72O12-7H]- 821.448154 0.001(1.04) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True + 857.4685 999 [C47H70O14-H]- 857.469286 0.001(0.92) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 229.1071 0.5301 5 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02316.txt b/MSSJ/MSBNK-MSSJ-MSJ02316.txt index eb89983dde4..22e714a3129 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02316.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02316.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02316 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 20 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,22 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0a4i-0000000190-fb9f52fe47e293a7ef52 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 97.0653 2 [C6H14O-5H]- 97.065885 0.001(6.03) OC(CC)C(C)C True + 130.9449 2 [C5H12O4-5H]- 131.034986 0.09(687.97) OCC(OC)CC(O)O True + 229.1086 78 [C11H22O5-5H]- 229.108152 0(1.96) OC1C(OC(OCC(OC)C)CC1OC)C True + 273.1331 2 [C13H24O6-3H]- 273.134361 0.001(4.62) OC1C(OC(OC2COCCC2OC)CC1OC)C True + 515.2798 35 [C29H42O8-3H]- 515.265037 0.015(28.65) O=C(OC1CCOC2(OC(C(C=C2)C)C(C)C)C1)C3C=C(C)C(O)C4OCC(=CC=CC(C)CO)C43O True + 551.3028 68 [C33H46O7-3H]- 551.301414 0.001(2.51) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 575.2657 38 [C31H48O10-5H]- 575.286191 0.02(35.62) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OCC(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=C)C)COC12)C True + 619.2899 7 [C33H50O11-3H]- 619.312401 0.022(36.33) O=CC1C=C(C)C(O)C2OCC(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=C)C)C21O True + 651.324 8 [C37H52O10-5H]- 651.317503 0.007(9.98) O=C1OC2CC(OC3(OCC(C=C3)C)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 745.3959 115 [C39H58O14-5H]- 745.344114 0.052(69.47) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 747.4323 73 [C39H58O14-3H]- 747.359764 0.073(97.05) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 813.4784 10 [C46H72O12-3H]- 813.479454 0.001(1.3) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)C)CCC5)C)COC12)C True + 821.4484 206 [C47H72O12-7H]- 821.448154 0(0.3) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True + 839.4586 136 [C47H70O13-3H]- 839.458702 0(0.12) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7CC(=CC1C67O)C)C True + 857.4694 999 [C47H70O14-H]- 857.469286 0(0.13) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 97.0653 0.1856 2 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02317.txt b/MSSJ/MSBNK-MSSJ-MSJ02317.txt index 555399bcdf7..74e4e4d737d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02317.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02317.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02317 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 30 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,23 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0umr-0020050190-26e97b90db6c7b34c893 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 97.0661 22 [C6H14O-5H]- 97.065885 0(2.21) OC(CC)C(C)C True + 109.0292 45 [C8H16-3H]- 109.102272 0.073(670.2) C=CC(C)CC(C)C True + 229.1082 708 [C11H22O5-5H]- 229.108152 0(0.21) OC1C(OC(OCC(OC)C)CC1OC)C True + 345.1491 45 [C17H32O7-3H]- 345.191887 0.043(123.97) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True + 443.2243 128 [C25H38O7-7H]- 443.207523 0.017(37.85) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(O)C(OC)C3)C(=C)C)COC12)C True + 497.2696 32 [C29H42O7-5H]- 497.254484 0.015(30.4) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=CCC)C34O True + 515.2808 320 [C29H42O8-3H]- 515.265037 0.016(30.59) O=C(OC1CCOC2(OC(C(C=C2)C)C(C)C)C1)C3C=C(C)C(O)C4OCC(=CC=CC(C)CO)C43O True + 551.3018 999 [C33H46O7-3H]- 551.301414 0(0.7) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 575.2663 135 [C31H48O10-5H]- 575.286191 0.02(34.58) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OCC(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=C)C)COC12)C True + 745.3937 160 [C39H58O14-5H]- 745.344114 0.05(66.52) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 747.434 254 [C39H58O14-3H]- 747.359764 0.074(99.32) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 775.4251 42 [C41H60O14-H]- 775.391039 0.034(43.93) O=C1OC2CC(OC(O)(C=C)C2)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 813.4768 150 [C46H72O12-3H]- 813.479454 0.003(3.26) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)C)CCC5)C)COC12)C True + 821.451 806 [C47H72O12-7H]- 821.448154 0.003(3.46) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True + 839.4616 877 [C47H70O13-3H]- 839.458702 0.003(3.45) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7CC(=CC1C67O)C)C True + 857.4221 40 [C47H70O14-H]- 857.469286 0.047(55.03) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 97.0661 2.2041 22 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02318.txt b/MSSJ/MSBNK-MSSJ-MSJ02318.txt index 9176d9b9d9d..31a6deec484 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02318.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02318.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02318 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 40 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,30 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-0zi9-0030140090-1495ccdde7e5863c6bd8 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 83.0499 18 [C6H14-3H]- 83.086624 0.037(442.19) CCCC(C)C True + 85.0291 37 [C4H10O2-5H]- 85.0295 0(4.71) OCC(OC)C True + 97.0657 51 [C6H14O-5H]- 97.065885 0(1.91) OC(CC)C(C)C True + 109.0293 210 [C8H16-3H]- 109.102272 0.073(669.29) C=CC(C)CC(C)C True + 123.045 11 [C8H16O-5H]- 123.081541 0.037(296.97) OC(C(C=C)C)C(C)C True + 153.0551 26 [C9H16O2-3H]- 153.092109 0.037(241.8) OC1OC(C(C=C1)C)C(C)C True + 185.0605 9 [C8H16O5-7H]- 185.045551 0.015(80.78) OCOC1C(OC(O)CC1OC)C True + 229.1082 953 [C11H22O5-5H]- 229.108152 0(0.21) OC1C(OC(OCC(OC)C)CC1OC)C True + 271.1339 44 [C13H24O6-5H]- 271.118711 0.015(56.02) OC1C(OC(OC2COCCC2OC)CC1OC)C True + 345.1493 37 [C17H32O7-3H]- 345.191887 0.043(123.39) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True + 351.1973 37 [C19H34O6-7H]- 351.181308 0.016(45.54) OC1CCC(OC1C)OC2C(OC(OC(C(=C)C)CC)CC2OC)C True + 441.2641 111 [C26H40O6-7H]- 441.228275 0.036(81.19) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)CC(OC)C3)C(=CC)C)COC12)C True + 443.2222 158 [C25H38O7-7H]- 443.207523 0.015(33.12) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(O)C(OC)C3)C(=C)C)COC12)C True + 497.2716 59 [C29H42O7-5H]- 497.254484 0.017(34.42) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=CCC)C34O True + 515.2829 182 [C29H42O8-3H]- 515.265037 0.018(34.67) O=C(OC1CCOC2(OC(C(C=C2)C)C(C)C)C1)C3C=C(C)C(O)C4OCC(=CC=CC(C)CO)C43O True + 533.2894 40 [C33H46O6-5H]- 533.290891 0.001(2.8) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5CC(=CC1C45O)C)C True + 551.3032 990 [C33H46O7-3H]- 551.301414 0.002(3.24) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 747.4329 125 [C39H58O14-3H]- 747.359764 0.073(97.85) O=C1OC2CC(O)OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2 True + 775.4301 117 [C41H60O14-H]- 775.391039 0.039(50.37) O=C1OC2CC(OC(O)(C=C)C2)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 813.4756 131 [C46H72O12-3H]- 813.479454 0.004(4.74) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)C)CCC5)C)COC12)C True + 821.4501 427 [C47H72O12-7H]- 821.448154 0.002(2.37) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True + 839.4603 671 [C47H70O13-3H]- 839.458702 0.002(1.9) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7CC(=CC1C67O)C)C True + 857.4704 999 [C47H70O14-H]- 857.469286 0.001(1.3) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 83.0499 1.8001 18 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02319.txt b/MSSJ/MSBNK-MSSJ-MSJ02319.txt index d941646f852..af2a2d74448 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02319.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02319.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02319 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 50 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,25 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-004i-2390230370-4ae1f7b648a5e6929506 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 83.0496 33 [C6H14-3H]- 83.086624 0.037(445.81) CCCC(C)C True + 84.0215 52 [C4H10O2-6H]- 84.021675 0(2.09) OCC(OC)C False + 85.0294 109 [C4H10O2-5H]- 85.0295 0(1.18) OCC(OC)C True + 97.029 18 [C6H14O-5H]- 97.065885 0.037(380.14) OC(CC)C(C)C True + 97.0658 91 [C6H14O-5H]- 97.065885 0(0.88) OC(CC)C(C)C True + 109.0294 394 [C8H16-3H]- 109.102272 0.073(668.37) C=CC(C)CC(C)C True + 135.045 46 [C9H16O-5H]- 135.081541 0.037(270.58) O1CC=CC(C)C1C(C)C True + 153.056 44 [C9H16O2-3H]- 153.092109 0.036(235.92) OC1OC(C(C=C1)C)C(C)C True + 229.1079 999 [C11H22O5-5H]- 229.108152 0(1.1) OC1C(OC(OCC(OC)C)CC1OC)C True + 271.1338 82 [C13H24O6-5H]- 271.118711 0.015(55.65) OC1C(OC(OC2COCCC2OC)CC1OC)C True + 417.2299 71 [C24H34O6-H]- 417.228258 0.002(3.94) O=C1OC(C)CCCC=C(C)C(O)C(C=CC=C2COC3C(O)C(=CC1C23O)C)C True + 441.2652 109 [C26H40O6-7H]- 441.228275 0.037(83.68) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)CC(OC)C3)C(=CC)C)COC12)C True + 443.2222 89 [C25H38O7-7H]- 443.207523 0.015(33.12) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(O)C(OC)C3)C(=C)C)COC12)C True + 551.3014 365 [C33H46O7-3H]- 551.301414 0(0.03) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 775.4279 349 [C41H60O14-H]- 775.391039 0.037(47.54) O=C1OC2CC(OC(O)(C=C)C2)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 821.455 203 [C47H72O12-7H]- 821.448154 0.007(8.33) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True + 839.4555 291 [C47H70O13-3H]- 839.458702 0.003(3.81) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7CC(=CC1C67O)C)C True + 857.4687 340 [C47H70O14-H]- 857.469286 0.001(0.68) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 83.0496 3.3449 33 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02320.txt b/MSSJ/MSBNK-MSSJ-MSJ02320.txt index 2bdcab23ef3..63bddd8c4e0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02320.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02320.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02320 -RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; CE 60 V +RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15 CH$LINK: CAS 65195-56-4 CH$LINK: CHEMSPIDER 16735635 CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N -CH$LINK: PUBCHEM CID: 6858005 +CH$LINK: PUBCHEM CID:6858005 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,28 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 857.46928 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- PK$SPLASH: splash10-056r-6970000420-ee81d029ccd557786520 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 81.0343 70 [C6H14-5H]- 81.070974 0.037(452.57) CCCC(C)C True + 83.0496 86 [C6H14-3H]- 83.086624 0.037(445.81) CCCC(C)C True + 84.0212 223 [C4H10O2-6H]- 84.021675 0(5.66) OCC(OC)C False + 85.029 364 [C4H10O2-5H]- 85.0295 0(5.89) OCC(OC)C True + 97.0289 44 [C6H14O-5H]- 97.065885 0.037(381.18) OC(CC)C(C)C True + 97.0655 245 [C6H14O-5H]- 97.065885 0(3.97) OC(CC)C(C)C True + 107.0496 37 [C8H16-5H]- 107.086622 0.037(345.84) C=CC(C)CC(C)C True + 109.0289 799 [C8H16-3H]- 109.102272 0.073(672.96) C=CC(C)CC(C)C True + 122.036 23 [C8H16O-6H]- 122.073716 0.038(309.05) OC(C(C=C)C)C(C)C False + 123.0446 65 [C8H16O-5H]- 123.081541 0.037(300.22) OC(C(C=C)C)C(C)C True + 125.0601 52 [C7H14O2-5H]- 125.060804 0.001(5.63) O(C)C1CCOC(C)C1 True + 135.045 101 [C9H16O-5H]- 135.081541 0.037(270.58) O1CC=CC(C)C1C(C)C True + 137.0608 48 [C9H16O-3H]- 137.097191 0.036(265.51) O1CC=CC(C)C1C(C)C True + 153.0558 65 [C9H16O2-3H]- 153.092109 0.036(237.23) OC1OC(C(C=C1)C)C(C)C True + 171.0819 44 [C8H16O4-5H]- 171.066282 0.016(91.29) OC1C(OC(OC)CC1OC)C True + 229.1077 999 [C11H22O5-5H]- 229.108152 0(1.97) OC1C(OC(OCC(OC)C)CC1OC)C True + 271.133 74 [C13H24O6-5H]- 271.118711 0.014(52.7) OC1C(OC(OC2COCCC2OC)CC1OC)C True + 551.3023 134 [C33H46O7-3H]- 551.301414 0.001(1.61) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True + 775.4291 486 [C41H60O14-H]- 775.391039 0.038(49.08) O=C1OC2CC(OC(O)(C=C)C2)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True + 821.4589 76 [C44H70O14-H]- 821.469286 0.01(12.64) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)C)C1)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)CC)C5C=C(C)C(O)C6OCCC65O True + 821.4743 97 [C47H72O12-7H]- 821.448154 0.026(31.83) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 81.0343 7.0054 70 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02321.txt b/MSSJ/MSBNK-MSSJ-MSJ02321.txt index 802555a9be7..708b1e0eda0 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02321.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02321.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02322.txt b/MSSJ/MSBNK-MSSJ-MSJ02322.txt index b050bcae232..c96e13a50ec 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02322.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02322.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02322 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,8 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-0090000000-3f6c59849af0f7db139f +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 298.3085 999 [C19H39NO+H]+ 298.310438 0.002(6.5) O1C(C)CN(CCCCCCCCCCCCC)CC1C True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 298.3085 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02323.txt b/MSSJ/MSBNK-MSSJ-MSJ02323.txt index 21e93b40db3..28562b8b9af 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02323.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02323.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02323 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,8 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-0090000000-5265953ff99e26cf0007 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 298.309 999 [C19H39NO+H]+ 298.310438 0.001(4.82) O1C(C)CN(CCCCCCCCCCCCC)CC1C True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 298.309 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02324.txt b/MSSJ/MSBNK-MSSJ-MSJ02324.txt index 605a8e471d8..eb41398be8a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02324.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02324.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02324 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,20 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-1190000000-0113c42508ceebdec63b +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.039 4 [C3H8-3H]+ 41.038575 0(10.34) CCC True + 43.0545 12 [C3H8-H]+ 43.054226 0(6.37) CCC True + 57.0702 29 [C4H10-H]+ 57.06988 0(5.6) CCCC True + 71.0861 17 [C4H10O-3H]+ 71.049142 0.037(519.9) O(CC)CC True + 85.1015 12 [C6H14-H]+ 85.10118 0(3.7) CCCCCC True + 98.097 51 [C6H15N-3H]+ 98.096422 0.001(5.9) N(C)(CC)CCC True + 102.0923 6 [C5H13NO-H]+ 102.091343 0.001(9.38) OC(C)CNCC True + 112.1126 8 [C7H17N-3H]+ 112.11207 0(4.7) NCCCCCCC True + 116.1075 45 [C6H13NO+H]+ 116.106993 0.001(4.37) O1CCN(C)CC1C True + 130.1229 138 [C7H15NO+H]+ 130.122633 0(2.05) O1C(C)CN(C)CC1C True + 240.269 14 [C16H35N-H]+ 240.268573 0(1.78) N(CCC)CCCCCCCCCCCCC True + 280.3012 11 [C19H41N-3H]+ 280.29989 0.001(4.67) N(CCC)(CCC)CCCCCCCCCCCCC True + 298.3091 999 [C19H39NO+H]+ 298.310438 0.001(4.49) O1C(C)CN(CCCCCCCCCCCCC)CC1C True PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 41.039 0.4064 4 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02325.txt b/MSSJ/MSBNK-MSSJ-MSJ02325.txt index 106e3af428d..f37d113930e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02325.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02325.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02325 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,24 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0002-9430000000-08d58b4ea45c2c3ece47 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 33.0336 40 [CH4O+H]+ 33.033491 0(3.3) OC True + 39.0235 33 [C3H8-5H]+ 39.022927 0(14.7) CCCC True + 41.0389 220 [C3H8-3H]+ 41.038575 0(7.91) CCC True + 43.0543 475 [C3H8-H]+ 43.054226 0(1.73) CCC True + 56.0497 30 [C3H9N-3H]+ 56.049474 0(4.03) N(C)CC True + 57.0701 579[C4H10-H]+ 57.06988 0(3.9) CCCC True + 70.0654 67 [C4H11N-3H]+ 70.065126 0(3.91) N(C)CCC True + 71.0858 230 [C5H12-H]+ 71.08553 0(3.8) CCCCC True + 85.1017 92 [C6H14-H]+ 85.10118 0(6.1) CCCCCC True + 88.0761 46 [C4H11NO-H]+ 88.075687 0(4.69) OC(C)CNC True + 98.0968 831 [C6H15N-3H]+ 98.096422 0(3.86) N(C)(CC)CCC True + 102.0918 89 [C5H13NO-H]+ 102.091343 0(4.48) OC(C)CNCC True + 112.1126 79 [C7H17N-3H]+ 112.11207 0(4.7) NCCCCCCC True + 116.1077 262 [C6H13NO+H]+ 116.106993 0.001(6.09) O1CCN(C)CC1C True + 130.123 869 [C7H15NO+H]+ 130.122633 0(2.82) O1C(C)CN(C)CC1C True + 240.2698 85 [C16H35N-H]+ 240.268573 0.001(5.11) N(CCC)CCCCCCCCCCCCC True + 298.3108 999 [C19H39NO+H]+ 298.310438 0(1.21) O1C(C)CN(CCCCCCCCCCCCC)CC1C True PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 33.0336 3.9855 40 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02326.txt b/MSSJ/MSBNK-MSSJ-MSJ02326.txt index a0155de8974..e3e5f550496 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02326.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02326.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02326 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,13 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-052f-9000000000-ba4bc3f16acc69ed2466 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 39.0233 152 [C3H8-5H]+ 39.022927 0(9.6) CCCC True + 41.039 731 [C3H8-3H]+ 41.038575 0(10.34) CCCC True + 43.0546 999 [C3H8-H]+ 43.054226 0(8.7) CCCC True + 57.0704 756 [C4H10-H]+ 57.06988 0(9.1) CCCC True + 98.0971 546 [C6H15N-3H]+ 98.0964 0(7.1) CCN(C)CCC True + 130.1232 229 [C7H15NO+H]+ 130.122633 0.001(4.36) O1C(C)CN(C)CC1C True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 39.0233 15.1991 152 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02327.txt b/MSSJ/MSBNK-MSSJ-MSJ02327.txt index 7166d3b418b..548512ece76 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02327.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02327.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02327 -RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Tridemorph; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3) CH$LINK: CAS 24602-86-6 CH$LINK: CHEMSPIDER 30142 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 32518 +CH$LINK: PUBCHEM CID:32518 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,14 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 298.31044 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ PK$SPLASH: splash10-0006-9000000000-77ab96f961c1fb52f22b +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 33.034 132 [CH4O+H]+ 33.033491 0.001(15.41) OC True + 39.0233 259 [C3H8-5H]+ 39.022927 0(9.5) CCCC True + 41.0389 999 [C3H8-3H]+ 41.038575 0(7.91) CCC True + 43.0546 897 [C3H8-H]+ 43.054226 0(8.7) CCC True + 57.0707 454 [C4H10-H]+ 57.06988 0(14.4) CCCC True + 70.0659 113 [C4H11N-3H]+ 70.065126 0.001(11.05) N(C)CCC True + 98.0968 218 [C6H15N-3H]+ 98.096422 0(3.86) N(C)(CC)CCC True PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 33.034 13.2265 132 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02328.txt b/MSSJ/MSBNK-MSSJ-MSJ02328.txt index 1f1b5cf29de..9d63b6cfb74 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02328.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02328.txt @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/MSSJ/MSBNK-MSSJ-MSJ02329.txt b/MSSJ/MSBNK-MSSJ-MSJ02329.txt index 25ea9ee32ca..42724992132 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02329.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02329.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02329 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 10 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 10 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,8 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-000i-0090000000-a794757e76cf24c02061 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 287.1236 999 [C17H21FOSi-H]+ 287.126209 0.003(9.09) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 287.1236 100 999 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02330.txt b/MSSJ/MSBNK-MSSJ-MSJ02330.txt index 89b5e6ce217..4f704e98859 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02330.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02330.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02330 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,11 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-000i-0090000000-fb7453602b07c0351ed3 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 168.0572 10 [C9H11FO-4H+NH4]+ 168.081368 0.024(143.81) FC1=CC=C(C=C1O)CCC True + 181.0656 8 [C13H12O-3H]+ 181.064798 0.001(4.43) O(C=1C=CC=CC1)C2=CC=CC(=C2)C True + 287.124 999 [C17H21FOSi-H]+ 287.126209 0.002(7.69) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True + 287.1575 5 [C17H21FOSi-H]+ 287.126209 0.031(108.97) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 168.0572 0.9571 10 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02331.txt b/MSSJ/MSBNK-MSSJ-MSJ02331.txt index 5271644c704..0d903e2a349 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02331.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02331.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02331 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 30 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 30 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-000i-0190000000-1c45b58729b6b43be919 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 77.0224 9 [C6H6-H]+ 77.038578 0.016(210.04) C=1C=CC=CC1 True + 168.0572 94 [C9H11FO-4H+NH4]+ 168.081368 0.024(143.81) FC1=CC=C(C=C1O)CCC True + 181.0651 80 [C13H12O-3H]+ 181.064798 0(1.67) O(C=1C=CC=CC1)C2=CC=CC(=C2)C True + 287.1242 999 [C17H21FOSi-H]+ 287.126209 0.002(7) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True + 287.1658 11 [C17H21FOSi-H]+ 287.126209 0.04(137.87) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.0224 0.9175 9 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02332.txt b/MSSJ/MSBNK-MSSJ-MSJ02332.txt index a828fdcfd1e..202ecc43c38 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02332.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02332.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02332 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 40 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 40 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,14 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-00li-1960000000-21bcd38c2d1c141317b9 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.0388 28 [C3H8-3H]+ 41.038575 0(5.47) CCC True + 59.0314 159 [C2H8Si-H]+ 59.031154 0(4.16) C[SiH2]C True + 77.022 86 [C6H6-H]+ 77.038578 0.017(215.23) C=1C=CC=CC1 True + 165.0702 48 [C9H14OSi-H]+ 165.073017 0.003(17.06) O(C1=CC=C(C=C1)[SiH](C)C)C True + 168.0565 949 [C9H11FO-4H+NH4]+ 168.081368 0.025(147.98) FC1=CC=C(C=C1O)CCC True + 181.0648 595 [C13H12O-3H]+ 181.064798 0(0.01) O(C=1C=CC=CC1)C2=CC=CC(=C2)C True + 287.1257 999 [C17H21FOSi-H]+ 287.126209 0.001(1.77) FC1=CC=C(C=C1OC=2C=CC=CC2)CCC[SiH](C)C True PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 41.0388 2.7966 28 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02333.txt b/MSSJ/MSBNK-MSSJ-MSJ02333.txt index 075515b2f02..c7b7749850b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02333.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02333.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02333 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 50 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 50 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,12 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-014i-2900000000-cf374a2210cbc3628492 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 41.039 27 [C3H8-3H]+ 41.038575 0(10.34) CCC True + 59.0315 262 [C2H8Si-H]+ 59.031154 0(5.86) C[SiH2]C True + 77.0221 51 [C6H6-H]+ 77.038578 0.016(213.93) C=1C=CC=CC1 True + 168.0569 999 [C8H12OSi-2H+NH4]+ 168.083362 0.026(157.46) O(C1=CC=C(C=C1)[SiH2]C)C True + 181.0651 414 [C13H12O-3H]+ 181.06480 0(1.7) Cc1cc(Oc2ccccc2)ccc1 True PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 41.039 2.7018 27 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02334.txt b/MSSJ/MSBNK-MSSJ-MSJ02334.txt index 9304ba79671..e5df0a45c34 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02334.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02334.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02334 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 60 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,16 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 426.22591 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ PK$SPLASH: splash10-0006-9000000000-8dc34bdfeb1420279db4 +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 31.0181 46 [C2H6+H]+ 31.054226 0.036(1164.67) CC True + 33.0339 61 [CH4O+H]+ 33.033491 0(12.38) OC True + 41.039 999 [C3H8-3H]+ 41.038575 0(10.34) CCC True + 43.0545 942 [C3H8-H]+ 43.054226 0(6.37) CCC True + 55.0547 74 [C4H10-3H]+ 55.05423 0(8.5) CCCC True + 56.0502 75 [C2H8Si-4H]+ 56.007679 0.043(758.62) C[SiH2]C False + 57.0704 448 [C4H10-H]+ 57.06988 0(9.1) CCCC True + 70.0657 121 [C3H10Si-4H]+ 70.023327 0.042(604.76) C[SiH](C)C False + 98.0971 192 [C5H14Si-4H]+ 98.05463 0.042(432.93) CCC[SiH](C)C False PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 30.034 3.6346 36 diff --git a/MSSJ/MSBNK-MSSJ-MSJ02335.txt b/MSSJ/MSBNK-MSSJ-MSJ02335.txt index 5da0b5a0f58..76025f525c4 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02335.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02335.txt @@ -1,5 +1,5 @@ ACCESSION: MSBNK-MSSJ-MSJ02335 -RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; CE 20 V +RECORD_TITLE: Silafluofen; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H-C8H10O]+; CE 20 V DATE: 2022.03.14 AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan. LICENSE: CC BY @@ -14,7 +14,7 @@ CH$IUPAC: InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12- CH$LINK: CAS 105024-66-6 CH$LINK: CHEMSPIDER 83448 CH$LINK: INCHIKEY HPYNBECUCCGGPA-UHFFFAOYSA-N -CH$LINK: PUBCHEM CID: 92430 +CH$LINK: PUBCHEM CID:92430 AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA. AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 @@ -31,6 +31,18 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 287.1267 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-C8H10O]+ PK$SPLASH: splash10-00kr-2900000000-1f9c7b9aec249944436d +PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules + 30.9999 104 [C2H6+H]+ 31.054226 0.054(1752.45) CC True + 57.0161 30 [C2H8Si-3H]+ 57.015504 0.001(10.45) C[SiH2]C True + 59.0316 486 [C2H8Si-H]+ 59.031154 0(7.55) C[SiH2]C True + 113.0384 31 [C6H5FO+H]+ 113.039717 0.001(11.65) FC=1C=CC=CC1O True + 114.0473 44 [C9H12-6H]+ 114.046404 0.001(7.86) C=1C=CC(=CC1)CCC False + 115.0555 79 [C9H12-5H]+ 115.054229 0.001(11.05) C=1C=CC(=CC1)CCC True + 139.0548 999 [C8H9FO-H]+ 139.055378 0.001(4.15) FC1=CC=C(C=C1O)CC True + 152.063 215 [C8H12OSi]+ 152.065186 0.002(14.38) O(C1=CC=C(C=C1)[SiH2]C)C False + 165.0702 106 [C9H14OSi-H]+ 165.073017 0.003(17.06) O(C1=CC=C(C=C1)[SiH](C)C)C True + 168.0579 476 [C12H10O-2H]+ 168.056967 0.001(5.55) O(C=1C=CC=CC1)C=2C=CC=CC2 False + 181.0657 85 [C10H16OSi+H]+ 181.104322 0.039(213.31) O(C1=CC=C(C=C1)[Si](C)(C)C)C True PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 30.9999 10.4243 104 From c404929f3bc647eda526823a29345dc5cb1fa0c5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 25 May 2023 12:54:44 +0200 Subject: [PATCH 04/16] Fix spaces. --- MSSJ/MSBNK-MSSJ-MSJ02131.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02293.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/MSSJ/MSBNK-MSSJ-MSJ02131.txt b/MSSJ/MSBNK-MSSJ-MSJ02131.txt index cc08f33b70b..824dab7605f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02131.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02131.txt @@ -13,7 +13,7 @@ CH$EXACT_MASS: 211.11093 CH$SMILES: N=C(Nc1ccccc1)Nc1ccccc1 CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) CH$LINK: CAS 102-06-7 -CH$LINK: CHEMSPIDER7313 +CH$LINK: CHEMSPIDER 7313 CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:7594 AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA) diff --git a/MSSJ/MSBNK-MSSJ-MSJ02293.txt b/MSSJ/MSBNK-MSSJ-MSJ02293.txt index 252cc0eb6c4..3774e51a11d 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02293.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02293.txt @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 873.499487 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ -PK$SPLASH: splash10-0006-0000010090-ba577690207864e4beef +PK$SPLASH: splash10-00di-0000000090-a9d2481df844234d9248 PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules 193.1588 31 [C12H20O2-3H]+ 193.122308 0.036(188.92) O1CCCCC12OC(CC)C(C=C2)C True 711.411 29 [C41H60O10-H]+ 711.410267 0.001(1.03) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)CC(OC)C4)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C True From c39dc72154eb42304e4754ffd9e57b801aa620c8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 25 May 2023 12:55:07 +0200 Subject: [PATCH 05/16] Fix splash. --- MSSJ/MSBNK-MSSJ-MSJ02223.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02230.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02325.txt | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/MSSJ/MSBNK-MSSJ-MSJ02223.txt b/MSSJ/MSBNK-MSSJ-MSJ02223.txt index 50ad36e43a8..3ac83a284ed 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02223.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02223.txt @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 328.19181 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- -PK$SPLASH: splash10-0udi-0190000000-f2434e4c23a1b957e2ad +PK$SPLASH: splash10-0ul3-5970000000-63f7ac0f8ea0b9218f0c PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules 40.0187 227 [CH3NO-5H]- 39.982889 0.036(894.86) ON=C True 65.9979 496 [C3H7NO-7H]- 65.998538 0.001(9.67) N(OC)=CC True diff --git a/MSSJ/MSBNK-MSSJ-MSJ02230.txt b/MSSJ/MSBNK-MSSJ-MSJ02230.txt index db22666934d..5b813b4d9dd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02230.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02230.txt @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate MS$FOCUSED_ION: PRECURSOR_M/Z 301.11828 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ -PK$SPLASH: splash10-0a4u-8900000000-2e93d2cedc51e224e1a8 +PK$SPLASH: splash10-067l-9300000000-2afdf39073dac370cc53 PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules 90.0343 144 [C7H8-2H]+ 90.046401 0.012(134.4) C=1C=CC(=CC1)C False 93.0344 830 [C7H8+H]+ 93.069876 0.035(381.32) C=1C=CC(=CC1)C True diff --git a/MSSJ/MSBNK-MSSJ-MSJ02325.txt b/MSSJ/MSBNK-MSSJ-MSJ02325.txt index f37d113930e..4846a71dfc5 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02325.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02325.txt @@ -37,7 +37,7 @@ PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules 41.0389 220 [C3H8-3H]+ 41.038575 0(7.91) CCC True 43.0543 475 [C3H8-H]+ 43.054226 0(1.73) CCC True 56.0497 30 [C3H9N-3H]+ 56.049474 0(4.03) N(C)CC True - 57.0701 579[C4H10-H]+ 57.06988 0(3.9) CCCC True + 57.0701 579 [C4H10-H]+ 57.06988 0(3.9) CCCC True 70.0654 67 [C4H11N-3H]+ 70.065126 0(3.91) N(C)CCC True 71.0858 230 [C5H12-H]+ 71.08553 0(3.8) CCCCC True 85.1017 92 [C6H14-H]+ 85.10118 0(6.1) CCCCCC True From cfa0293d892b98325d974dcb8fe277820f10bc42 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Wed, 31 May 2023 16:20:34 +0200 Subject: [PATCH 06/16] Harmonize chemical information and fix mismatch between InChI and SMILES --- Athens_Univ/MSBNK-Athens_Univ-AU302401.txt | 2 +- Athens_Univ/MSBNK-Athens_Univ-AU302402.txt | 2 +- Athens_Univ/MSBNK-Athens_Univ-AU302403.txt | 2 +- Athens_Univ/MSBNK-Athens_Univ-AU302404.txt | 2 +- Athens_Univ/MSBNK-Athens_Univ-AU302405.txt | 2 +- Athens_Univ/MSBNK-Athens_Univ-AU302406.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM842402.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295401.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295402.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295403.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295404.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295405.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295406.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295407.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295408.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295409.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295410.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295411.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295412.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295413.txt | 4 ++-- Eawag/MSBNK-Eawag-EA295414.txt | 4 ++-- LCSB/MSBNK-LCSB-LU005201.txt | 2 +- LCSB/MSBNK-LCSB-LU005202.txt | 2 +- LCSB/MSBNK-LCSB-LU005203.txt | 2 +- LCSB/MSBNK-LCSB-LU005204.txt | 2 +- LCSB/MSBNK-LCSB-LU005205.txt | 2 +- LCSB/MSBNK-LCSB-LU005206.txt | 2 +- UFZ/MSBNK-UFZ-UF404401.txt | 8 ++++---- UFZ/MSBNK-UFZ-UF404402.txt | 8 ++++---- UFZ/MSBNK-UFZ-UF404403.txt | 8 ++++---- UFZ/MSBNK-UFZ-UF404404.txt | 8 ++++---- Waters/MSBNK-Waters-WA000081.txt | 6 +++--- Waters/MSBNK-Waters-WA000082.txt | 6 +++--- Waters/MSBNK-Waters-WA000083.txt | 6 +++--- Waters/MSBNK-Waters-WA000084.txt | 6 +++--- Waters/MSBNK-Waters-WA000085.txt | 6 +++--- 36 files changed, 73 insertions(+), 73 deletions(-) diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt index 2f3a3da3f87..a685b5ccf99 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302402.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302402.txt index 90736551153..f5b17c99543 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302402.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302402.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302403.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302403.txt index c4d5e1496d8..5b9d55b5c24 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302403.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302403.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt index 8fabc893452..7e12f35da69 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt index ea1a536901c..db22d1613a3 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302406.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302406.txt index ff817cd43cb..4fdd70e80d1 100644 --- a/Athens_Univ/MSBNK-Athens_Univ-AU302406.txt +++ b/Athens_Univ/MSBNK-Athens_Univ-AU302406.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM842402.txt b/CASMI_2016/MSBNK-CASMI_2016-SM842402.txt index ac94bf00ae6..af0fc8106e5 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM842402.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM842402.txt @@ -12,10 +12,10 @@ CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/Eawag/MSBNK-Eawag-EA295401.txt b/Eawag/MSBNK-Eawag-EA295401.txt index 0b0e4df26a7..f9cd807e9f4 100644 --- a/Eawag/MSBNK-Eawag-EA295401.txt +++ b/Eawag/MSBNK-Eawag-EA295401.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295402.txt b/Eawag/MSBNK-Eawag-EA295402.txt index 8e36764d51f..479a007942d 100644 --- a/Eawag/MSBNK-Eawag-EA295402.txt +++ b/Eawag/MSBNK-Eawag-EA295402.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295403.txt b/Eawag/MSBNK-Eawag-EA295403.txt index 945c98e7675..9ffb82a0d3c 100644 --- a/Eawag/MSBNK-Eawag-EA295403.txt +++ b/Eawag/MSBNK-Eawag-EA295403.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295404.txt b/Eawag/MSBNK-Eawag-EA295404.txt index 069223f11df..61b5ffd89a6 100644 --- a/Eawag/MSBNK-Eawag-EA295404.txt +++ b/Eawag/MSBNK-Eawag-EA295404.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295405.txt b/Eawag/MSBNK-Eawag-EA295405.txt index ceba6a57937..0e38d4aff44 100644 --- a/Eawag/MSBNK-Eawag-EA295405.txt +++ b/Eawag/MSBNK-Eawag-EA295405.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295406.txt b/Eawag/MSBNK-Eawag-EA295406.txt index 149207bb8f9..73ac96bbf42 100644 --- a/Eawag/MSBNK-Eawag-EA295406.txt +++ b/Eawag/MSBNK-Eawag-EA295406.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295407.txt b/Eawag/MSBNK-Eawag-EA295407.txt index e3025e2d4d7..108f4e3860d 100644 --- a/Eawag/MSBNK-Eawag-EA295407.txt +++ b/Eawag/MSBNK-Eawag-EA295407.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295408.txt b/Eawag/MSBNK-Eawag-EA295408.txt index 2deaa694892..083beb5c72c 100644 --- a/Eawag/MSBNK-Eawag-EA295408.txt +++ b/Eawag/MSBNK-Eawag-EA295408.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295409.txt b/Eawag/MSBNK-Eawag-EA295409.txt index 23c75f18222..b7026f4e927 100644 --- a/Eawag/MSBNK-Eawag-EA295409.txt +++ b/Eawag/MSBNK-Eawag-EA295409.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295410.txt b/Eawag/MSBNK-Eawag-EA295410.txt index 92219ec2eb0..957521ed4c0 100644 --- a/Eawag/MSBNK-Eawag-EA295410.txt +++ b/Eawag/MSBNK-Eawag-EA295410.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295411.txt b/Eawag/MSBNK-Eawag-EA295411.txt index 3b4d33c68ae..f223375a57d 100644 --- a/Eawag/MSBNK-Eawag-EA295411.txt +++ b/Eawag/MSBNK-Eawag-EA295411.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295412.txt b/Eawag/MSBNK-Eawag-EA295412.txt index b19cee3fe75..49f04398d14 100644 --- a/Eawag/MSBNK-Eawag-EA295412.txt +++ b/Eawag/MSBNK-Eawag-EA295412.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295413.txt b/Eawag/MSBNK-Eawag-EA295413.txt index bf723961df9..59423e1fdb6 100644 --- a/Eawag/MSBNK-Eawag-EA295413.txt +++ b/Eawag/MSBNK-Eawag-EA295413.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Eawag/MSBNK-Eawag-EA295414.txt b/Eawag/MSBNK-Eawag-EA295414.txt index abddb864663..40d4f388504 100644 --- a/Eawag/MSBNK-Eawag-EA295414.txt +++ b/Eawag/MSBNK-Eawag-EA295414.txt @@ -12,12 +12,12 @@ CH$NAME: Calypso CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: Clc1ncc(cc1)CN2C(=N\C#N)\SCC2 +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 103099 +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/LCSB/MSBNK-LCSB-LU005201.txt b/LCSB/MSBNK-LCSB-LU005201.txt index 1dcc3445e1d..515ee0e3475 100644 --- a/LCSB/MSBNK-LCSB-LU005201.txt +++ b/LCSB/MSBNK-LCSB-LU005201.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/LCSB/MSBNK-LCSB-LU005202.txt b/LCSB/MSBNK-LCSB-LU005202.txt index 370090f99d6..5cfda8bd3a2 100644 --- a/LCSB/MSBNK-LCSB-LU005202.txt +++ b/LCSB/MSBNK-LCSB-LU005202.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/LCSB/MSBNK-LCSB-LU005203.txt b/LCSB/MSBNK-LCSB-LU005203.txt index d3d45bd0ce4..f0b1f49b7ef 100644 --- a/LCSB/MSBNK-LCSB-LU005203.txt +++ b/LCSB/MSBNK-LCSB-LU005203.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/LCSB/MSBNK-LCSB-LU005204.txt b/LCSB/MSBNK-LCSB-LU005204.txt index f1a0c6b6d8b..cd64d66f211 100644 --- a/LCSB/MSBNK-LCSB-LU005204.txt +++ b/LCSB/MSBNK-LCSB-LU005204.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/LCSB/MSBNK-LCSB-LU005205.txt b/LCSB/MSBNK-LCSB-LU005205.txt index cc83fc4ed12..d3430672ef4 100644 --- a/LCSB/MSBNK-LCSB-LU005205.txt +++ b/LCSB/MSBNK-LCSB-LU005205.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/LCSB/MSBNK-LCSB-LU005206.txt b/LCSB/MSBNK-LCSB-LU005206.txt index 5f7489a719c..d343f485b76 100644 --- a/LCSB/MSBNK-LCSB-LU005206.txt +++ b/LCSB/MSBNK-LCSB-LU005206.txt @@ -22,7 +22,7 @@ CH$EXACT_MASS: 252.0236 CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: CHEBI 39176 +CH$LINK: CHEBI 39175 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404 diff --git a/UFZ/MSBNK-UFZ-UF404401.txt b/UFZ/MSBNK-UFZ-UF404401.txt index ff55b042686..f379410f238 100644 --- a/UFZ/MSBNK-UFZ-UF404401.txt +++ b/UFZ/MSBNK-UFZ-UF404401.txt @@ -10,11 +10,11 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N -CH$LINK: CHEMSPIDER 10619142 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/UFZ/MSBNK-UFZ-UF404402.txt b/UFZ/MSBNK-UFZ-UF404402.txt index f0cb9a36d25..3a9b11dd614 100644 --- a/UFZ/MSBNK-UFZ-UF404402.txt +++ b/UFZ/MSBNK-UFZ-UF404402.txt @@ -10,11 +10,11 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N -CH$LINK: CHEMSPIDER 10619142 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/UFZ/MSBNK-UFZ-UF404403.txt b/UFZ/MSBNK-UFZ-UF404403.txt index 4a06bf14b15..e1d55b45afc 100644 --- a/UFZ/MSBNK-UFZ-UF404403.txt +++ b/UFZ/MSBNK-UFZ-UF404403.txt @@ -10,11 +10,11 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N -CH$LINK: CHEMSPIDER 10619142 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/UFZ/MSBNK-UFZ-UF404404.txt b/UFZ/MSBNK-UFZ-UF404404.txt index 8ca576828d1..1ce3026b6ee 100644 --- a/UFZ/MSBNK-UFZ-UF404404.txt +++ b/UFZ/MSBNK-UFZ-UF404404.txt @@ -10,11 +10,11 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 -CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N -CH$LINK: CHEMSPIDER 10619142 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21865404 AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Waters/MSBNK-Waters-WA000081.txt b/Waters/MSBNK-Waters-WA000081.txt index 6d8b14cf094..ffb47d2ea81 100644 --- a/Waters/MSBNK-Waters-WA000081.txt +++ b/Waters/MSBNK-Waters-WA000081.txt @@ -7,10 +7,10 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: N#CN=C(S2)N(CC2)Cc(c1)cnc(Cl)c1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7034961 AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/Waters/MSBNK-Waters-WA000082.txt b/Waters/MSBNK-Waters-WA000082.txt index dc4523f34bf..6346c64fa4d 100644 --- a/Waters/MSBNK-Waters-WA000082.txt +++ b/Waters/MSBNK-Waters-WA000082.txt @@ -7,10 +7,10 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: N#CN=C(S2)N(CC2)Cc(c1)cnc(Cl)c1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7034961 AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/Waters/MSBNK-Waters-WA000083.txt b/Waters/MSBNK-Waters-WA000083.txt index 00145c691a6..d1c178391b7 100644 --- a/Waters/MSBNK-Waters-WA000083.txt +++ b/Waters/MSBNK-Waters-WA000083.txt @@ -7,10 +7,10 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: N#CN=C(S2)N(CC2)Cc(c1)cnc(Cl)c1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7034961 AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/Waters/MSBNK-Waters-WA000084.txt b/Waters/MSBNK-Waters-WA000084.txt index b5d98b90749..60f7a40c1e1 100644 --- a/Waters/MSBNK-Waters-WA000084.txt +++ b/Waters/MSBNK-Waters-WA000084.txt @@ -7,10 +7,10 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: N#CN=C(S2)N(CC2)Cc(c1)cnc(Cl)c1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7034961 AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/Waters/MSBNK-Waters-WA000085.txt b/Waters/MSBNK-Waters-WA000085.txt index 2123de4d982..f180c199a50 100644 --- a/Waters/MSBNK-Waters-WA000085.txt +++ b/Waters/MSBNK-Waters-WA000085.txt @@ -7,10 +7,10 @@ CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 -CH$SMILES: N#CN=C(S2)N(CC2)Cc(c1)cnc(Cl)c1 -CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- +CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 -CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID7034961 AC$INSTRUMENT: QuattroPremier XE, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ From 2a521e52d8f21d3d1e360f79c349eb96c7c54822 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 5 Jun 2023 14:42:28 +0200 Subject: [PATCH 07/16] Bumped version number to 2023.06 --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 2105ba7a366..05db6d9acc7 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2022.12.1-SNAPSHOT -timestamp = 2023-01-24T09:58:54+01:00 +version = 2023.06 +timestamp = 2023-05-31T16:20:34+02:00 From 88a9d7a22ea228369acf7337b4678f18e068e9cd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 5 Jun 2023 15:18:24 +0200 Subject: [PATCH 08/16] Bumped version number to 2023.06.1-SNAPSHOT --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 8a51af3cddc..9cf9a4417a8 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2012.12.1 -timestamp = 2023-02-17T08:43:43+01:00 \ No newline at end of file +version = 2023.06.1-SNAPSHOT +timestamp = 2023-06-05T15:17:12+02:00 From 3eee13839ae98dbb78b1fa1e9cd76d1ec5018a9d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Wed, 7 Jun 2023 14:42:36 +0200 Subject: [PATCH 09/16] Fix invalid date --- MSSJ/MSBNK-MSSJ-MSJ02336.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02337.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02338.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02339.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02340.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02341.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02342.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02343.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02344.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02345.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02346.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02347.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02348.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02349.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02350.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02351.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02352.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02353.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02354.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02355.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02356.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02357.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02358.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02359.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02360.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02361.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02362.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02363.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02364.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02365.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02366.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02367.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02368.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02369.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02370.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02371.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02372.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02373.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02374.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02375.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02376.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02377.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02378.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02379.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02380.txt | 2 +- MSSJ/MSBNK-MSSJ-MSJ02381.txt | 2 +- 46 files changed, 46 insertions(+), 46 deletions(-) diff --git a/MSSJ/MSBNK-MSSJ-MSJ02336.txt b/MSSJ/MSBNK-MSSJ-MSJ02336.txt index 2c2ca70f936..c670f7c143c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02336.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02336.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02336 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02337.txt b/MSSJ/MSBNK-MSSJ-MSJ02337.txt index 8908589b7c2..1cf0225b9dc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02337.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02337.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02337 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02338.txt b/MSSJ/MSBNK-MSSJ-MSJ02338.txt index 7c198233a88..ebb6fb74cd6 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02338.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02338.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02338 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02339.txt b/MSSJ/MSBNK-MSSJ-MSJ02339.txt index 60b0774680b..54195aca05b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02339.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02339.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02339 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02340.txt b/MSSJ/MSBNK-MSSJ-MSJ02340.txt index fe9330876c2..3de0ac91eb3 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02340.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02340.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02340 RECORD_TITLE: 2-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02341.txt b/MSSJ/MSBNK-MSSJ-MSJ02341.txt index 6ce9b2e5c62..4e1e5263cdf 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02341.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02341.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02341 RECORD_TITLE: 2-Aminoisobutyric acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02342.txt b/MSSJ/MSBNK-MSSJ-MSJ02342.txt index 52de66e2c36..efa5bf2cf5c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02342.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02342.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02342 RECORD_TITLE: 2-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02343.txt b/MSSJ/MSBNK-MSSJ-MSJ02343.txt index 69a90580195..5b105dcc9d3 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02343.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02343.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02343 RECORD_TITLE: 2-Aminoisobutyric acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02344.txt b/MSSJ/MSBNK-MSSJ-MSJ02344.txt index 7f399c44059..2a0ca019f22 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02344.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02344.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02344 RECORD_TITLE: N,N-Dimethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02345.txt b/MSSJ/MSBNK-MSSJ-MSJ02345.txt index 45d50ddcec6..8c20e37d3da 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02345.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02345.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02345 RECORD_TITLE: N,N-Dimethylglycine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02346.txt b/MSSJ/MSBNK-MSSJ-MSJ02346.txt index 7cfcecdc192..ff8ddb83469 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02346.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02346.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02346 RECORD_TITLE: N,N-Dimethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02347.txt b/MSSJ/MSBNK-MSSJ-MSJ02347.txt index 3ce3b326f86..e1987d18c4f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02347.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02347.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02347 RECORD_TITLE: N,N-Dimethylglycine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02348.txt b/MSSJ/MSBNK-MSSJ-MSJ02348.txt index df873ba2328..944a03b8556 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02348.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02348.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02348 RECORD_TITLE: N-Ethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02349.txt b/MSSJ/MSBNK-MSSJ-MSJ02349.txt index 44e6d324a60..1f6a618e0fd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02349.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02349.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02349 RECORD_TITLE: N-Ethylglycine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02350.txt b/MSSJ/MSBNK-MSSJ-MSJ02350.txt index 876a82b51fb..6b185e47b32 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02350.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02350.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02350 RECORD_TITLE: N-Ethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02351.txt b/MSSJ/MSBNK-MSSJ-MSJ02351.txt index 8329ab9ce35..57b658342f8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02351.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02351.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02351 RECORD_TITLE: N-Ethylglycine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02352.txt b/MSSJ/MSBNK-MSSJ-MSJ02352.txt index bd9b5d2b15b..bed43f89b8f 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02352.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02352.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02352 RECORD_TITLE: N-Ethylglycine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02353.txt b/MSSJ/MSBNK-MSSJ-MSJ02353.txt index a3fbfc674d3..7c30cfcfacc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02353.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02353.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02353 RECORD_TITLE: N-Ethylglycine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02354.txt b/MSSJ/MSBNK-MSSJ-MSJ02354.txt index c3ef3397e58..3fb3c8d53fe 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02354.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02354.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02354 RECORD_TITLE: N-Methyl-L-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02355.txt b/MSSJ/MSBNK-MSSJ-MSJ02355.txt index cb2b5237a4c..1c297b2211b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02355.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02355.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02355 RECORD_TITLE: N-Methyl-L-alanine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02356.txt b/MSSJ/MSBNK-MSSJ-MSJ02356.txt index a3726502a93..7b8306005f1 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02356.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02356.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02356 RECORD_TITLE: N-Methyl-L-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02357.txt b/MSSJ/MSBNK-MSSJ-MSJ02357.txt index fff277b9c7e..4a5577b7a52 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02357.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02357.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02357 RECORD_TITLE: N-Methyl-L-alanine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02358.txt b/MSSJ/MSBNK-MSSJ-MSJ02358.txt index 95b22381ef1..4630df7225a 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02358.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02358.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02358 RECORD_TITLE: 3-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02359.txt b/MSSJ/MSBNK-MSSJ-MSJ02359.txt index cac712de1b5..a4ac76e1b8b 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02359.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02359.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02359 RECORD_TITLE: 3-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02360.txt b/MSSJ/MSBNK-MSSJ-MSJ02360.txt index dca9303d1c1..33fe9d8b321 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02360.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02360.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02360 RECORD_TITLE: 3-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02361.txt b/MSSJ/MSBNK-MSSJ-MSJ02361.txt index f9e45e977b2..8bb67e3c9bd 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02361.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02361.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02361 RECORD_TITLE: 3-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02362.txt b/MSSJ/MSBNK-MSSJ-MSJ02362.txt index 7c247dd0a97..ffc112c9ace 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02362.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02362.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02362 RECORD_TITLE: 3-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02363.txt b/MSSJ/MSBNK-MSSJ-MSJ02363.txt index b63449248f6..9fab0413e48 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02363.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02363.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02363 RECORD_TITLE: 3-Aminoisobutyric acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02364.txt b/MSSJ/MSBNK-MSSJ-MSJ02364.txt index 40eab131d55..02748204085 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02364.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02364.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02364 RECORD_TITLE: 3-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 3TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02365.txt b/MSSJ/MSBNK-MSSJ-MSJ02365.txt index 62bf4423d57..2a19e2a44cf 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02365.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02365.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02365 RECORD_TITLE: 3-Aminoisobutyric acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 3TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02366.txt b/MSSJ/MSBNK-MSSJ-MSJ02366.txt index a513f66fb57..4911aaf5a10 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02366.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02366.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02366 RECORD_TITLE: 3-Aminoisobutyric acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02367.txt b/MSSJ/MSBNK-MSSJ-MSJ02367.txt index e69d9c4e9b0..b96893ad4e3 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02367.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02367.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02367 RECORD_TITLE: 3-Aminoisobutyric acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02368.txt b/MSSJ/MSBNK-MSSJ-MSJ02368.txt index 1a158f8facf..649af9fa65c 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02368.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02368.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02368 RECORD_TITLE: N-Methyl-beta-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02369.txt b/MSSJ/MSBNK-MSSJ-MSJ02369.txt index ca60293475a..255cb0a3b79 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02369.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02369.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02369 RECORD_TITLE: N-Methyl-beta-alanine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02370.txt b/MSSJ/MSBNK-MSSJ-MSJ02370.txt index 654796705d1..7004bb84778 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02370.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02370.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02370 RECORD_TITLE: 4-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 3TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02371.txt b/MSSJ/MSBNK-MSSJ-MSJ02371.txt index 52da38eb851..e1cbda0a8fc 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02371.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02371.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02371 RECORD_TITLE: 4-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 3TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02372.txt b/MSSJ/MSBNK-MSSJ-MSJ02372.txt index add87640ec7..8afa2c9c2b2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02372.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02372.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02372 RECORD_TITLE: 4-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02373.txt b/MSSJ/MSBNK-MSSJ-MSJ02373.txt index 49ca1a2cbd3..e8479725a88 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02373.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02373.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02373 RECORD_TITLE: 4-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02374.txt b/MSSJ/MSBNK-MSSJ-MSJ02374.txt index d6b935acb9e..11499162717 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02374.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02374.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02374 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02375.txt b/MSSJ/MSBNK-MSSJ-MSJ02375.txt index 6f88db08ed7..56bc9b00f73 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02375.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02375.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02375 RECORD_TITLE: (2S)-2-Aminobutanoic acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02376.txt b/MSSJ/MSBNK-MSSJ-MSJ02376.txt index b61018ae93e..9619e12595e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02376.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02376.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02376 RECORD_TITLE: 2-Aminoisobutyric Acid; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02377.txt b/MSSJ/MSBNK-MSSJ-MSJ02377.txt index 3c7fd7ce56f..52400fd4378 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02377.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02377.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02377 RECORD_TITLE: 2-Aminoisobutyric Acid; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TFA, TMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02378.txt b/MSSJ/MSBNK-MSSJ-MSJ02378.txt index 6349daf772b..acffcbbcf1e 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02378.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02378.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02378 RECORD_TITLE: N-Methyl-beta-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02379.txt b/MSSJ/MSBNK-MSSJ-MSJ02379.txt index 03645e86440..bd080545ed8 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02379.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02379.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02379 RECORD_TITLE: N-Methyl-beta-alanine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02380.txt b/MSSJ/MSBNK-MSSJ-MSJ02380.txt index 1bc052fdfb5..c3691c2aae2 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02380.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02380.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02380 RECORD_TITLE: N-Methyl-beta-alanine; GC-EI-TOF; MS; POSITIVE; EI; 70 V; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN diff --git a/MSSJ/MSBNK-MSSJ-MSJ02381.txt b/MSSJ/MSBNK-MSSJ-MSJ02381.txt index 2832dae35be..4df902f8c02 100644 --- a/MSSJ/MSBNK-MSSJ-MSJ02381.txt +++ b/MSSJ/MSBNK-MSSJ-MSJ02381.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-MSSJ-MSJ02381 RECORD_TITLE: N-Methyl-beta-alanine; GC-FI-TOF; MS; POSITIVE; FI; 10 kV; 2TBDMS -DATE: 2022.09.31 +DATE: 2022.09.30 AUTHORS: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN LICENSE: CC BY COPYRIGHT: Eiyu Imai, Molecular Structure Characterization Unit, RIKEN From 071f014cb318e3d32b7850741b1f822d6f7d4037 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:30:24 +0200 Subject: [PATCH 10/16] Try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 08cc1f90f55..31428263510 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -31,7 +31,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: ${{ github.ref != 'ref/heads/main' }} + if: github.ref != 'ref/heads/main' - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -40,7 +40,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: ${{ github.ref == 'ref/heads/main' }} + if: github.ref == 'ref/heads/main' - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 284d9f260b36ee7a4c27e6db79f9082dde9567ab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:52:07 +0200 Subject: [PATCH 11/16] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 31428263510..da2d05259d5 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -31,7 +31,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: github.ref != 'ref/heads/main' + if: github.ref != 'refs/heads/main' - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -40,7 +40,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: github.ref == 'ref/heads/main' + if: github.ref == 'refs/heads/main' - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 31556ee24bc2949331f8ba7f9fc8b6932004c27a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:57:57 +0200 Subject: [PATCH 12/16] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index da2d05259d5..db6e7de104d 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -14,6 +14,8 @@ jobs: runs-on: ubuntu-20.04 steps: + - run: echo ${{github.ref}} + - uses: actions/checkout@v3 - name: Set up JDK 11 uses: actions/setup-java@v3 From 0fef6c07855db4157a68789c1e6f5201c664e958 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:15:55 +0200 Subject: [PATCH 13/16] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index db6e7de104d..bb4bec5ff35 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -15,6 +15,7 @@ jobs: steps: - run: echo ${{github.ref}} + - run: echo ${{github.base_ref}} - uses: actions/checkout@v3 - name: Set up JDK 11 From 40f2640bd933f1fee2ef1b36eb317f8a5e46a8ed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:32:35 +0200 Subject: [PATCH 14/16] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index bb4bec5ff35..368b2ea9397 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -34,7 +34,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: github.ref != 'refs/heads/main' + if: ${{ (github.ref != 'refs/heads/main') && (github.base_ref != 'main') }} - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -43,7 +43,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: github.ref == 'refs/heads/main' + if: ${{ (github.ref == 'refs/heads/main') || (github.base_ref == 'main') }} - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 519e519cdc7c106ff9bd60600e017ee011866049 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:40:51 +0200 Subject: [PATCH 15/16] Cleanup after fix for conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 3 --- 1 file changed, 3 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 368b2ea9397..5e7ad705094 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -14,9 +14,6 @@ jobs: runs-on: ubuntu-20.04 steps: - - run: echo ${{github.ref}} - - run: echo ${{github.base_ref}} - - uses: actions/checkout@v3 - name: Set up JDK 11 uses: actions/setup-java@v3 From 759bf4d7848087492ee32b94b957f14a5bfa1536 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 12 Jun 2023 10:58:15 +0200 Subject: [PATCH 16/16] Update legacy.blacklist --- legacy.blacklist | 50 ------------------------------------------------ 1 file changed, 50 deletions(-) diff --git a/legacy.blacklist b/legacy.blacklist index 6969827a720..3e9a342f8e6 100644 --- a/legacy.blacklist +++ b/legacy.blacklist @@ -2522,20 +2522,6 @@ Eawag/MSBNK-Eawag-EA285961.txt Eawag/MSBNK-Eawag-EA285962.txt Eawag/MSBNK-Eawag-EA285963.txt Eawag/MSBNK-Eawag-EA285964.txt -Eawag/MSBNK-Eawag-EA295401.txt -Eawag/MSBNK-Eawag-EA295402.txt -Eawag/MSBNK-Eawag-EA295403.txt -Eawag/MSBNK-Eawag-EA295404.txt -Eawag/MSBNK-Eawag-EA295405.txt -Eawag/MSBNK-Eawag-EA295406.txt -Eawag/MSBNK-Eawag-EA295407.txt -Eawag/MSBNK-Eawag-EA295408.txt -Eawag/MSBNK-Eawag-EA295409.txt -Eawag/MSBNK-Eawag-EA295410.txt -Eawag/MSBNK-Eawag-EA295411.txt -Eawag/MSBNK-Eawag-EA295412.txt -Eawag/MSBNK-Eawag-EA295413.txt -Eawag/MSBNK-Eawag-EA295414.txt Eawag/MSBNK-Eawag-EA298651.txt Eawag/MSBNK-Eawag-EA298652.txt Eawag/MSBNK-Eawag-EA298653.txt @@ -2712,7 +2698,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000524.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000527.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000528.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000529.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000536.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000554.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000555.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000556.txt @@ -3203,7 +3188,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004044.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004045.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004099.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004103.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004107.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004110.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004114.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004121.txt @@ -3451,7 +3435,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005652.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005656.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005701.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005721.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005725.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005729.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005733.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005734.txt @@ -3658,7 +3641,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007204.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007207.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007210.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007236.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007237.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007238.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007239.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007241.txt @@ -4301,7 +4283,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010369.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010370.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010373.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010386.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010387.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010388.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010426.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010445.txt @@ -5290,11 +5271,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO000496.txt Keio_Univ/MSBNK-Keio_Univ-KO000497.txt Keio_Univ/MSBNK-Keio_Univ-KO000498.txt Keio_Univ/MSBNK-Keio_Univ-KO000499.txt -Keio_Univ/MSBNK-Keio_Univ-KO000510.txt -Keio_Univ/MSBNK-Keio_Univ-KO000511.txt -Keio_Univ/MSBNK-Keio_Univ-KO000512.txt -Keio_Univ/MSBNK-Keio_Univ-KO000513.txt -Keio_Univ/MSBNK-Keio_Univ-KO000514.txt Keio_Univ/MSBNK-Keio_Univ-KO000520.txt Keio_Univ/MSBNK-Keio_Univ-KO000521.txt Keio_Univ/MSBNK-Keio_Univ-KO000522.txt @@ -6345,7 +6321,6 @@ Metabolon/MSBNK-Metabolon-MT000031.txt Metabolon/MSBNK-Metabolon-MT000035.txt Metabolon/MSBNK-Metabolon-MT000036.txt Metabolon/MSBNK-Metabolon-MT000040.txt -Metabolon/MSBNK-Metabolon-MT000045.txt Metabolon/MSBNK-Metabolon-MT000048.txt Metabolon/MSBNK-Metabolon-MT000050.txt Metabolon/MSBNK-Metabolon-MT000057.txt @@ -7293,7 +7268,6 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00120.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00123.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00132.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00138.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00142.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00143.txt @@ -7668,8 +7642,6 @@ RIKEN/MSBNK-RIKEN-PR010119.txt RIKEN/MSBNK-RIKEN-PR010120.txt RIKEN/MSBNK-RIKEN-PR010123.txt RIKEN/MSBNK-RIKEN-PR010128.txt -RIKEN/MSBNK-RIKEN-PR010139.txt -RIKEN/MSBNK-RIKEN-PR010140.txt RIKEN/MSBNK-RIKEN-PR010143.txt RIKEN/MSBNK-RIKEN-PR010144.txt RIKEN/MSBNK-RIKEN-PR010145.txt @@ -7878,11 +7850,6 @@ RIKEN/MSBNK-RIKEN-PR040190.txt RIKEN/MSBNK-RIKEN-PR040191.txt RIKEN/MSBNK-RIKEN-PR040192.txt RIKEN/MSBNK-RIKEN-PR040193.txt -RIKEN/MSBNK-RIKEN-PR040210.txt -RIKEN/MSBNK-RIKEN-PR040211.txt -RIKEN/MSBNK-RIKEN-PR040212.txt -RIKEN/MSBNK-RIKEN-PR040213.txt -RIKEN/MSBNK-RIKEN-PR040214.txt RIKEN/MSBNK-RIKEN-PR040215.txt RIKEN/MSBNK-RIKEN-PR040216.txt RIKEN/MSBNK-RIKEN-PR040217.txt @@ -7901,11 +7868,6 @@ RIKEN/MSBNK-RIKEN-PR040229.txt RIKEN/MSBNK-RIKEN-PR040230.txt RIKEN/MSBNK-RIKEN-PR040231.txt RIKEN/MSBNK-RIKEN-PR040232.txt -RIKEN/MSBNK-RIKEN-PR040233.txt -RIKEN/MSBNK-RIKEN-PR040234.txt -RIKEN/MSBNK-RIKEN-PR040235.txt -RIKEN/MSBNK-RIKEN-PR040236.txt -RIKEN/MSBNK-RIKEN-PR040237.txt RIKEN/MSBNK-RIKEN-PR040238.txt RIKEN/MSBNK-RIKEN-PR040239.txt RIKEN/MSBNK-RIKEN-PR040240.txt @@ -7944,7 +7906,6 @@ RIKEN/MSBNK-RIKEN-PR100091.txt RIKEN/MSBNK-RIKEN-PR100092.txt RIKEN/MSBNK-RIKEN-PR100094.txt RIKEN/MSBNK-RIKEN-PR100095.txt -RIKEN/MSBNK-RIKEN-PR100110.txt RIKEN/MSBNK-RIKEN-PR100113.txt RIKEN/MSBNK-RIKEN-PR100114.txt RIKEN/MSBNK-RIKEN-PR100121.txt @@ -8089,7 +8050,6 @@ RIKEN/MSBNK-RIKEN-PR100519.txt RIKEN/MSBNK-RIKEN-PR100524.txt RIKEN/MSBNK-RIKEN-PR100528.txt RIKEN/MSBNK-RIKEN-PR100529.txt -RIKEN/MSBNK-RIKEN-PR100533.txt RIKEN/MSBNK-RIKEN-PR100535.txt RIKEN/MSBNK-RIKEN-PR100539.txt RIKEN/MSBNK-RIKEN-PR100541.txt @@ -8385,11 +8345,6 @@ Univ_Connecticut/MSBNK-Univ_Connecticut-CO000457.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000458.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000459.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000460.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000466.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000467.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000468.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000469.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000470.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000491.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000492.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000493.txt @@ -8541,11 +8496,6 @@ Waters/MSBNK-Waters-WA000029.txt Waters/MSBNK-Waters-WA000030.txt Waters/MSBNK-Waters-WA000031.txt Waters/MSBNK-Waters-WA000032.txt -Waters/MSBNK-Waters-WA000081.txt -Waters/MSBNK-Waters-WA000082.txt -Waters/MSBNK-Waters-WA000083.txt -Waters/MSBNK-Waters-WA000084.txt -Waters/MSBNK-Waters-WA000085.txt Waters/MSBNK-Waters-WA000090.txt Waters/MSBNK-Waters-WA000091.txt Waters/MSBNK-Waters-WA000092.txt