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Merge branch 'dev' of https://github.com/MassBank/MassBank-data into dev
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Tobias Schulze committed Aug 9, 2023
2 parents 502ce40 + 844ce03 commit 82e861d
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130 changes: 130 additions & 0 deletions UoB/MSBNK-UoB-XB000100.txt
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ACCESSION: MSBNK-UoB-XB000100
RECORD_TITLE: Sunitinib; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2022.11.08
AUTHORS: Tara J. Bowen, University of Birmingham, UK
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Reference standard
COMMENT: INTERNAL_ID 7871
CH$NAME: Sunitinib
CH$NAME: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug
CH$FORMULA: C22H27FN4O2
CH$EXACT_MASS: 398.2118
CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
CH$LINK: CAS 557795-19-4
CH$LINK: CHEBI 38940
CH$LINK: KEGG D08552
CH$LINK: PUBCHEM CID:5329102
CH$LINK: INCHIKEY WINHZLLDWRZWRT-ATVHPVEESA-N
CH$LINK: CHEMSPIDER 4486264
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100 (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.040 min
MS$FOCUSED_ION: BASE_PEAK 399.2191
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0
PK$SPLASH: splash10-0040-0792000000-87838232121f753202c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 2 65.0386 0.01
133.0448 C9H6F+ 1 133.0448 0.03
146.0401 C9H5FN+ 1 146.0401 0.55
148.0555 C9H7FN+ 1 148.0557 -1.05
150.0351 C8H5FNO+ 1 150.035 0.61
157.0449 C11H6F+ 1 157.0448 0.62
158.0402 C10H5FN+ 1 158.0401 0.79
163.0543 C13H7+ 2 163.0542 0.45
164.0493 C12H6N+ 2 164.0495 -1.02
164.0502 C12H6N+ 2 164.0495 4.29
170.0523 C12H7F+ 1 170.0526 -1.95
171.0355 C10H4FN2+ 1 171.0353 0.93
172.0565 C11H7FN+ 1 172.0557 4.71
183.0605 C13H8F+ 1 183.0605 0.01
184.0553 C12H7FN+ 1 184.0557 -2.23
184.056 C12H7FN+ 1 184.0557 1.67
185.0636 C12H8FN+ 1 185.0635 0.39
186.0705 C12H9FN+ 1 186.0714 -4.82
186.0713 C12H9FN+ 1 186.0714 -0.23
187.0549 C12H8FO+ 3 187.0554 -2.62
189.0448 C13H5N2+ 1 189.0447 0.3
189.0457 C13H5N2+ 2 189.0447 4.94
190.0651 C14H8N+ 2 190.0651 0.1
195.0479 C13H6FN+ 1 195.0479 0.14
196.055 C13H7FN+ 1 196.0557 -3.71
198.0712 C13H9FN+ 1 198.0714 -0.54
200.0874 C13H11FN+ 1 200.087 2.2
208.0558 C14H7FN+ 1 208.0557 0.31
209.0633 C14H8FN+ 1 209.0635 -0.91
210.0717 C14H9FN+ 1 210.0714 1.59
211.0657 C13H8FN2+ 1 211.0666 -4.19
214.066 C13H9FNO+ 3 214.0663 -1.48
227.0977 C14H12FN2+ 1 227.0979 -0.88
227.0984 C14H12FN2+ 1 227.0979 2.34
228.082 C14H11FNO+ 1 228.0819 0.37
236.0744 C15H9FN2+ 1 236.0744 -0.05
237.0823 C15H10FN2+ 1 237.0823 -0.01
238.0661 C15H9FNO+ 3 238.0663 -0.78
240.0692 C14H9FN2O+ 2 240.0693 -0.5
255.0936 C15H12FN2O+ 1 255.0928 3.12
283.0908 C21H12F+ 1 283.0918 -3.28
284.094 C19H12N2O+ 1 284.0944 -1.52
326.1296 C18H17FN3O2+ 2 326.1299 -1.08
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
65.0386 9890574 54
133.0448 12805049 70
146.0401 11102706.5 60
148.0555 11894785 65
150.0351 12750708.5 69
157.0449 11552678.5 63
158.0402 7572756.5 41
163.0543 13633315 74
164.0493 18305374 100
164.0502 9048256 49
170.0523 10744717 58
171.0355 8783852.5 48
172.0565 9092676 49
183.0605 22492010 123
184.0553 21207774 116
184.056 25380622 139
185.0636 45433376 248
186.0705 26951348 147
186.0713 10315519 56
187.0549 14108974.5 77
189.0448 7404356.7 40
189.0457 21170648 115
190.0651 9391031 51
195.0479 11155485.5 61
196.055 17878916 97
198.0712 11226212 61
200.0874 10361588 56
208.0558 18342122 100
209.0633 33822880 185
210.0717 37349140 204
211.0657 10924298.5 59
214.066 22609538 123
227.0977 17437642 95
227.0984 12671817 69
228.082 9083705 49
236.0744 9056586 49
237.0823 16282805 89
238.0661 51792508 283
240.0692 13261244.5 72
255.0936 17574874 96
283.0908 182404064 999
284.094 21891884 119
326.1296 117356776 642
//
47 changes: 47 additions & 0 deletions UoB/MSBNK-UoB-XB000101.txt
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ACCESSION: MSBNK-UoB-XB000101
RECORD_TITLE: sunitinib_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.20
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 12760
CH$NAME: sunitinib_BTP_M4
CH$NAME: N-[2-(ethylamino)-1-hydroxyethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C20H23FN4O3
CH$EXACT_MASS: 386.1754
CH$SMILES: CCNCC(O)NC(C1=C(NC(/C=C2C3=C(C=CC(F)=C3)NC/2=O)=C1C)C)=O
CH$IUPAC: InChI=1S/C20H23FN4O3/c1-4-22-9-17(26)25-20(28)18-10(2)16(23-11(18)3)8-14-13-7-12(21)5-6-15(13)24-19(14)27/h5-8,17,22-23,26H,4,9H2,1-3H3,(H,24,27)(H,25,28)/b14-8-
CH$LINK: PUBCHEM CID:118753424
CH$LINK: INCHIKEY QUJFMDVNASGNAN-ZSOIEALJSA-N
CH$LINK: CHEMSPIDER 58994278
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.068 min
MS$FOCUSED_ION: BASE_PEAK 387.1826
MS$FOCUSED_ION: PRECURSOR_M/Z 387.1827
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-0002-3090000000-ece1922b4c32a1da8521
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0604 C2H7N2+ 1 59.0604 0.7
283.0888 C16H12FN2O2+ 1 283.0877 3.79
299.0822 C16H12FN2O3+ 2 299.0826 -1.61
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
59.0604 9598.5 497
283.0888 5696.7 295
299.0822 19271.7 999
//
60 changes: 60 additions & 0 deletions UoB/MSBNK-UoB-XB000102.txt
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ACCESSION: MSBNK-UoB-XB000102
RECORD_TITLE: sunitinib_BTP_M9; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.20
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 13463
CH$NAME: sunitinib_BTP_M9
CH$NAME: Sunitinib metabolite M9
CH$NAME: N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C22H29FN4O2
CH$EXACT_MASS: 400.2275
CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)CC2=C(NC3=C2C=C(C=C3)F)O)C
CH$IUPAC: InChI=1S/C22H29FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11,25-26,28H,5-6,9-10,12H2,1-4H3,(H,24,29)
CH$LINK: CAS 1415563-17-5
CH$LINK: PUBCHEM CID:156028076
CH$LINK: INCHIKEY BQMKKRSREUVTEB-UHFFFAOYSA-N
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.050 min
MS$FOCUSED_ION: BASE_PEAK 401.2346
MS$FOCUSED_ION: PRECURSOR_M/Z 401.2347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-055r-6951000000-48a57696a8797f6eb5c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 FH4N3+ 2 65.0384 0.91
70.0411 C4H6O+ 1 70.0413 -3.32
79.0541 CH6FN3+ 2 79.054 0.46
93.0332 CH4FN3O+ 2 93.0333 -1.13
106.0648 C2H7FN4+ 2 106.0649 -0.81
107.0729 C7H9N+ 2 107.073 -0.57
134.0599 C3H7FN4O+ 2 134.0598 0.23
285.103 C16H14FN2O2+ 2 285.1034 -1.35
328.1446 C21H18N3O+ 2 328.1444 0.49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
65.0384 14383.7 350
70.0411 15137.7 368
79.0541 7965.6 193
93.0332 8401.8 204
106.0648 22861.8 556
107.0729 12215.1 297
134.0599 28711.2 698
285.103 41052.3 999
328.1446 13614.4 331
//
67 changes: 67 additions & 0 deletions UoB/MSBNK-UoB-XB000103.txt
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ACCESSION: MSBNK-UoB-XB000103
RECORD_TITLE: sunitinib_BTP_M11; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.20
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b)
COMMENT: INTERNAL_ID 15590
CH$NAME: sunitinib_BTP_M11
CH$NAME: 2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C18H16FN3O4
CH$EXACT_MASS: 357.1125
CH$SMILES: OC(CNC(C1=C(C)NC(/C=C2C3=C(NC/2=O)C=CC(F)=C3)=C1C)=O)=O
CH$IUPAC: InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6-
CH$LINK: PUBCHEM CID:59069527
CH$LINK: INCHIKEY PCPTUYGTADXVFI-SDQBBNPISA-N
CH$LINK: CHEMSPIDER 58972640
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min
MS$FOCUSED_ION: BASE_PEAK 358.1196
MS$FOCUSED_ION: PRECURSOR_M/Z 358.1198
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-001i-0390000000-fcbd8f0926f33432a285
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0556 CH6N3+ 1 60.0556 0.13
183.0604 C13H8F+ 1 183.0605 -0.48
184.0557 C12H7FN+ 1 184.0557 0
185.0633 C12H8FN+ 1 185.0635 -1.11
185.0641 C12H8FN+ 1 185.0635 2.93
189.0457 C10H6FN2O+ 1 189.0459 -1.04
209.0631 C14H8FN+ 1 209.0635 -2.27
209.0636 C14H8FN+ 1 209.0635 0.54
210.071 C14H9FN+ 1 210.0714 -1.46
257.1077 C18H13N2+ 2 257.1073 1.43
282.0804 C16H11FN2O2+ 1 282.0799 1.57
283.0876 C16H12FN2O2+ 1 283.0877 -0.41
284.091 C16H14NO4+ 1 284.0917 -2.41
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
60.0556 4735.5 107
183.0604 4765.2 107
184.0557 3909.4 88
185.0633 5372 121
185.0641 8480.4 191
189.0457 4895 110
209.0631 5475.9 123
209.0636 6104.8 138
210.071 4834.6 109
257.1077 4590.2 103
282.0804 4253.9 96
283.0876 44190.5 999
284.091 7678 173
//
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