ACCESSION: MSBNK-BAFG-CSL2311093741
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-5900000000-67d30b118650b42d4c17
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  63.0457 0.5 44
  65.0423 1.7 151
  66.0374 0.4 35
  67.0488 0.6 53
  74.0195 1.1 98
  75.0253 1.6 142
  76.0214 0.5 44
  76.0328 1.5 133
  77.041 11.2 999
  77.0723 0.5 44
  78.0357 2.6 231
  78.047 0.9 80
  79.0582 0.5 44
  80.0513 0.8 71
  87.0236 0.5 44
  88.0322 0.8 71
  89.0391 7.8 695
  90.0344 0.7 62
  90.048 1.9 169
  91.0551 2.7 240
  91.0685 0.7 62
  92.0496 1.1 98
  101.0385 1.5 133
  102.033 0.8 71
  102.0458 1.5 133
  103.0412 0.6 53
  103.0533 1.8 160
  104.049 4.7 419
  105.0464 0.5 44
  113.0368 0.7 62
  114.0429 2.1 187
  115.0403 0.9 80
  115.0542 5.3 472
  116.0489 2.6 231
  117.0557 3.6 321
  118.0508 0.6 53
  118.0649 1.1 98
  126.0466 0.4 35
  127.0542 1.4 124
  128.0481 2.8 249
  129.0445 0.9 80
  129.0577 1.4 124
  130.0466 0.5 44
  130.0659 2.6 231
  131.0595 1.5 133
  140.0481 2.2 196
  141.0545 2.6 231
  142.0512 1 89
  142.0638 1.3 115
  143.0627 1 89
  153.0501 0.6 53
  154.0643 1.2 107
  155.0604 6.5 579
  156.0652 2.5 222
  157.0751 1.1 98
  166.0569 0.5 44
  168.0663 1.8 160
  169.0734 1.5 133
  170.0611 0.5 44
  181.076 0.9 80
//