ACCESSION: MSBNK-BAFG-CSL2311108331
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
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$NAME: Mitomycin C
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₈N₄O₅
CH$EXACT_MASS: 334.1277
CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C
CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
CH$LINK: CAS 50-07-7
CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 5.588 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 335.135
MS$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$SPLASH: splash10-00lr-1900000000-d5db1250cb88d3be4bad
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  65.0471 1 61
  77.0382 5.8 357
  78.034 2.3 141
  80.0493 0.8 49
  89.0402 2.3 141
  91.0542 1.2 74
  92.0491 1.1 67
  93.0573 1.3 80
  102.0395 1 61
  104.0476 7.9 487
  105.0557 1 61
  106.062 1.3 80
  115.0504 4.9 302
  116.0451 3.4 209
  117.0523 2.1 129
  118.0533 3.8 234
  119.057 1.6 98
  127.0452 1.1 67
  128.0458 2.1 129
  129.0481 1.7 104
  130.0583 4.5 277
  131.055 16.2 999
  132.0402 1.2 74
  132.0613 5 308
  133.047 0.9 55
  133.07 1.4 86
  134.0541 1.1 67
  140.041 1.4 86
  141.0486 2 123
  142.0565 1.5 92
  143.056 3.2 197
  145.0691 2 123
  146.0512 1 61
  154.0503 0.9 55
  155.0504 4 246
  156.058 3.4 209
  157.0667 4.6 283
  158.0617 1.1 67
  159.0466 1.5 92
  167.0492 1.1 67
  168.0562 4.3 265
  169.0464 0.8 49
  169.0648 4.8 296
  170.0651 2.4 148
  171.0432 1.3 80
  172.0498 1 61
  173.0581 1.2 74
  182.0569 0.9 55
  184.0711 0.9 55
  185.0554 2.1 129
  197.0535 2.1 129
  198.054 1.2 74
  199.0562 1.9 117
  212.0764 1.5 92
  213.0604 1.5 92
//