ACCESSION: MSBNK-BAFG-CSL2311093745
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0as0-4900000000-ce42365a000b5af6c954
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  65.0427 2.5 196
  66.0404 0.4 31
  67.0429 0.5 39
  74.018 0.6 47
  75.026 1.1 86
  75.0395 0.5 39
  76.0201 0.5 39
  76.0352 0.9 70
  77.0416 12.7 999
  78.0361 3.1 243
  78.047 1 78
  78.0602 0.5 39
  79.0445 0.8 62
  79.0608 0.6 47
  80.0524 0.8 62
  88.0309 0.8 62
  89.04 7.4 582
  90.0352 0.5 39
  90.0487 1.9 149
  91.0557 4.1 322
  92.0491 1.1 86
  93.0597 0.6 47
  101.0398 1.5 117
  102.0344 1.2 94
  102.0452 2.2 173
  103.0426 0.6 47
  103.0537 2.4 188
  104.0492 5.8 456
  105.0456 0.4 31
  105.0573 0.7 55
  106.0649 0.5 39
  113.0391 1 78
  114.0456 1 78
  115.0407 1.3 102
  115.0536 6.1 479
  115.0719 0.9 70
  116.0485 3 235
  117.057 5.2 409
  117.073 0.6 47
  118.0642 1.4 110
  120.0455 0.7 55
  127.0531 1.8 141
  128.0487 3.6 283
  129.055 2.2 173
  130.0651 4.3 338
  131.0597 3.9 306
  132.0428 0.5 39
  132.0766 0.7 55
  134.0604 0.5 39
  139.0531 0.5 39
  140.0489 2.2 173
  141.0574 3.6 283
  142.0599 3.5 275
  143.0633 1.8 141
  152.0453 0.4 31
  153.0575 0.5 39
  154.0655 1.2 94
  155.0597 7.7 605
  156.0667 5.5 432
  157.0768 2.2 173
  158.0596 0.7 55
  167.0618 0.8 62
  168.0679 2 157
  169.0757 2.7 212
  171.06 0.5 39
  181.0772 1.1 86
  183.057 0.5 39
  184.0616 0.5 39
  197.0689 1.1 86
  227.0955 0.4 31
//