ACCESSION: MSBNK-BAFG-CSL2311093748
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Mitomycin A
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₉N₃O₆
CH$EXACT_MASS: 349.1274
CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O
CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1
CH$LINK: CAS 4055-39-4
CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.046 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 350.1347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0api-1900000000-7df3a6fa917670bc1306
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  61.0214 0.4 38
  65.0422 1.3 126
  75.0298 0.4 38
  76.0355 0.8 77
  77.0406 7.8 756
  77.0635 0.4 38
  78.0378 2.5 242
  79.0545 0.8 77
  80.0518 0.9 87
  89.0398 3.8 368
  89.0568 0.6 58
  90.0468 1.5 145
  91.0549 3.5 339
  91.0791 0.6 58
  92.0497 1.1 106
  93.0589 0.5 48
  101.0385 0.9 87
  102.0338 0.5 48
  102.0458 1.4 135
  102.0682 0.6 58
  103.0406 0.7 67
  103.0547 4.4 426
  104.0137 0.6 58
  104.0485 7.5 727
  105.0438 0.5 48
  105.055 0.8 77
  105.0708 0.4 38
  106.0643 0.7 67
  113.0388 0.4 38
  114.0463 1.7 164
  115.04 1 96
  115.0534 7.1 688
  116.0491 4.6 446
  117.0562 6.4 620
  118.0512 0.9 87
  118.0649 3.6 349
  120.0448 0.9 87
  127.0547 2.5 242
  128.0507 4 387
  129.0427 0.8 77
  129.0579 2 193
  130.0645 8.4 814
  131.06 6.4 620
  132.0458 0.8 77
  132.0708 1.8 174
  133.047 0.5 48
  134.0581 0.6 58
  139.0536 0.5 48
  140.0495 2.2 213
  141.0557 2.7 261
  142.06 6 581
  143.0597 1.9 184
  143.0702 1.1 106
  144.0441 1 96
  144.0797 1.5 145
  145.0737 1 96
  146.0592 1.4 135
  147.0516 0.5 48
  152.0503 0.4 38
  154.0634 1.4 135
  155.0608 9.9 960
  155.0914 0.4 38
  156.0665 10.3 999
  156.1004 0.6 58
  157.0758 9.2 892
  158.0603 0.7 67
  159.0559 1.5 145
  160.0396 0.6 58
  160.0754 0.7 67
  166.0605 0.4 38
  167.0599 1.2 116
  168.0687 3.2 310
  169.0754 8.8 853
  170.0617 0.7 67
  170.0834 1.7 164
  171.0574 0.9 87
  171.0905 1 96
  172.0712 0.4 38
  174.0544 0.4 38
  179.0566 0.6 58
  181.0751 3.3 320
  182.0825 0.4 38
  183.0558 1 96
  183.0924 0.5 48
  184.0611 1.1 106
  185.0685 1.6 155
  186.0539 0.5 48
  197.069 2.6 252
  198.0791 0.9 87
  199.086 1.8 174
  200.0703 0.6 58
  211.0478 0.7 67
  212.062 0.6 58
  213.0642 0.8 77
  215.08 0.5 48
  225.0652 0.8 77
  226.0701 0.7 67
  227.0791 2.2 213
  227.1078 0.6 58
//