ACCESSION: MSBNK-BAFG-CSL2311108341
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-0fb9-9500000000-f42b4983f42b03284be9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.0318 2.6 447
  51.0548 0.6 103
  62.0216 0.5 86
  63.0313 1.8 310
  65.0455 1.6 275
  67.0489 0.5 86
  74.0181 1 172
  75.0253 0.9 155
  76.0316 0.5 86
  77.0397 5.8 999
  78.0339 2.5 430
  89.0387 3.1 533
  89.06 0.5 86
  90.0463 0.6 103
  91.0534 0.9 155
  92.0498 0.6 103
  101.0388 0.8 137
  102.0343 0.7 120
  103.0519 0.5 86
  104.0473 2.1 361
  105.0443 0.7 120
  113.0339 0.6 103
  114.0414 0.5 86
  115.0506 1.2 206
  116.0473 1 172
  117.0539 0.8 137
  130.0589 0.7 120
  131.0545 1.8 310
  140.0419 0.9 155
  141.0525 0.6 103
  142.0549 0.5 86
  155.0476 1 172
//