ACCESSION: MSBNK-BAFG-CSL2311108337
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-003r-2900000000-d94c6c67297fc7474339
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  65.0447 1.6 134
  77.0384 7.4 621
  78.0345 3.1 260
  79.0524 0.7 58
  80.0496 1 83
  89.0381 3 251
  90.0467 1 83
  91.0521 1.4 117
  92.0484 1.6 134
  93.0591 0.8 67
  101.0375 0.6 50
  103.0392 0.7 58
  103.0518 0.8 67
  104.0472 6.2 520
  105.0433 1.5 125
  106.0618 1.5 125
  113.032 0.7 58
  114.0407 0.9 75
  115.0359 0.8 67
  115.0499 1.9 159
  116.0441 2.7 226
  117.0527 3.8 319
  118.0536 2.8 235
  119.0577 0.8 67
  120.0411 0.6 50
  128.0431 1.8 151
  129.0442 1.3 109
  130.0583 3.1 260
  131.0535 11.9 999
  132.061 2.5 209
  133.0713 0.7 58
  140.0425 1.1 92
  141.0497 2.1 176
  142.0449 1.3 109
  142.0579 1.4 117
  143.0531 2.1 176
  144.0594 0.6 50
  145.0715 1 83
  155.0494 3.4 285
  156.0578 2.6 218
  157.0653 3.4 285
  167.0492 0.7 58
  168.0554 2.4 201
  169.0621 3.1 260
  170.0601 2.3 193
  171.0779 0.6 50
  184.0686 0.6 50
  185.0529 0.8 67
  213.0571 0.8 67
//