ACCESSION: MSBNK-BAFG-CSL2311093754
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00or-7900000000-9e9d423d4d0ddb179510
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.0279 2.6 276
  65.0427 2.3 244
  67.0453 0.5 53
  74.0179 1.1 116
  75.0265 2 212
  76.0205 0.4 42
  76.0336 1.3 138
  77.0413 9.4 999
  77.0755 0.5 53
  78.0365 3 318
  79.0442 0.7 74
  80.0517 0.5 53
  87.0271 0.6 63
  88.0343 1.2 127
  89.0401 7 743
  89.0676 0.4 42
  90.0467 1.2 127
  91.0544 2 212
  92.0502 0.6 63
  93.0611 0.5 53
  101.0382 1.8 191
  102.0327 0.9 95
  102.0456 1.2 127
  103.0552 1.3 138
  104.051 3.3 350
  105.0482 0.8 85
  113.0376 1.2 127
  114.0342 0.6 63
  114.0462 1.3 138
  115.0393 0.6 63
  115.0543 4 425
  116.0495 1.4 148
  117.0567 2.1 223
  118.0644 0.7 74
  126.0462 0.7 74
  127.0529 0.5 53
  128.0492 2.5 265
  129.0542 1.3 138
  130.0638 1.6 170
  131.0611 1.5 159
  140.0502 1.4 148
  141.0579 1.8 191
  142.0589 1.8 191
  153.0524 0.4 42
  154.0622 0.8 85
  155.0602 4.2 446
  156.0684 1.1 116
  157.0772 0.5 53
  168.0667 1.3 138
  169.0748 1.1 116
//