ACCESSION: MSBNK-BAFG-CSL2311108329
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00l7-0970000000-117a8d2d2674b43b3885
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  104.0474 2.2 63
  131.0542 12.5 359
  132.0615 12.4 356
  133.0704 3.8 109
  142.0589 1.8 51
  145.0677 2.4 69
  156.0582 4.1 118
  157.0656 3 86
  159.0445 9 259
  159.0802 3.3 95
  161.06 2.2 63
  168.0571 2.1 60
  169.0632 10.6 305
  170.0702 3.4 97
  171.0775 10.7 308
  175.0726 1.9 54
  176.0548 1.8 51
  184.0706 1.7 48
  185.0561 4.5 129
  187.0708 5.3 152
  188.0514 2.3 66
  197.0521 9.1 261
  198.0606 3.2 92
  199.0594 9 259
  200.0424 3.5 100
  202.0536 6.5 187
  203.0633 2.6 74
  213.0608 4.8 138
  213.0839 2.6 74
  214.07 2 57
  214.0932 8.7 250
  215.0773 22.3 642
  217.053 1.8 51
  225.0598 1.8 51
  226.0689 1.8 51
  227.0711 3 86
  229.0823 2.1 60
  230.0633 1.7 48
  240.0734 3.4 97
  241.0808 4.6 132
  242.0883 34.7 999
//