ACCESSION: MSBNK-BAFG-CSL2311108342
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00lr-0900000000-1b638d6a004eb68c47a0
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.0453 1 55
  77.039 3.5 193
  79.0555 1.4 77
  89.0391 1.3 71
  91.0559 1.4 77
  92.0502 1.3 71
  102.0394 1 55
  103.0505 1 55
  104.0475 6.7 369
  105.0538 1.4 77
  106.0616 1.5 82
  115.0516 5.3 292
  116.0465 2.5 137
  117.053 3.4 187
  118.0467 2 110
  118.0595 2.8 154
  127.0492 1.1 60
  128.0436 1.4 77
  129.0485 1.5 82
  130.0581 3.9 215
  131.0544 18.1 999
  132.0398 1.2 66
  132.0618 7.7 424
  133.0687 2.4 132
  134.0541 1.8 99
  140.0409 1.3 71
  141.0487 1.5 82
  142.0563 2.1 115
  143.0564 3.6 198
  144.0623 2.2 121
  145.0677 2.2 121
  155.0514 3.5 193
  156.0587 4.3 237
  157.066 5.9 325
  158.0628 1.8 99
  159.0453 3.4 187
  159.0792 1.5 82
  161.0594 1.2 66
  168.054 4.4 242
  169.0629 7.8 430
  170.0565 3.7 204
  170.0702 2.5 137
  171.0411 1.2 66
  171.0758 2 110
  172.0499 1.7 93
  173.0561 1.4 77
  174.0399 1.1 60
  175.0721 1 55
  184.0686 1.5 82
  185.0546 3.1 171
  187.0689 1 55
  189.0495 0.9 49
  197.0519 3.6 198
  199.0544 1.1 60
  201.0466 1.1 60
  212.0742 1.8 99
  213.063 2.8 154
  214.0692 1 55
  215.0765 1.6 88
//