Merge branch 'dev' of https://github.com/MassBank/MassBank-data into dev

tsufz · Jul 25, 2023 · 502ce40 · 502ce40
2 parents 929b189 + 759bf4d
commit 502ce40
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diff --git 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') && (github.base_ref != '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') || (github.base_ref == 'main') }}
 
       - name: Build with Maven
         run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package

diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302401.txt
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450
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 CH$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
@@ -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
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450
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 CH$LINK: CAS 111988-49-9
-CH$LINK: CHEBI 39176
+CH$LINK: CHEBI 39175
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diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302404.txt
@@ -14,7 +14,7 @@ CH$EXACT_MASS: 252.0236450
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 CH$LINK: CAS 111988-49-9
-CH$LINK: CHEBI 39176
+CH$LINK: CHEBI 39175
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 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N
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diff --git a/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt b/Athens_Univ/MSBNK-Athens_Univ-AU302405.txt
@@ -14,7 +14,7 @@ CH$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$LINK: CHEBI 39175
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 CH$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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
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diff --git 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
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diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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/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
@@ -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