ACCESSION: MSBNK-BAFG-CSL2311108332
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05o0-0920000000-064162b72b41ddeb13d6
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  77.0429 1.7 108
  78.0342 1 64
  91.0544 0.8 51
  103.054 0.9 57
  104.0464 4.4 281
  105.0532 1.1 70
  106.0621 1.4 89
  115.0492 4.3 275
  116.0468 1.6 102
  117.0536 2.2 140
  118.0591 1.8 115
  120.0418 0.9 57
  128.043 1.4 89
  129.0503 1.1 70
  130.0593 1.9 121
  131.0543 15.6 999
  132.0416 1.6 102
  132.0615 11.2 717
  133.0684 4.4 281
  134.0517 1.6 102
  140.0412 0.8 51
  141.0489 0.8 51
  142.0569 2.8 179
  143.0532 2.6 166
  144.0605 1.5 96
  144.071 1 64
  145.068 1.5 96
  146.0517 0.9 57
  154.0569 1.2 76
  155.0503 1.6 102
  156.0593 4.8 307
  157.0667 6.5 416
  158.0648 1.1 70
  159.0447 6.8 435
  159.0799 2 128
  160.0604 1.5 96
  161.0606 2.2 140
  168.0559 3.4 217
  169.0643 9.6 614
  170.0555 2.1 134
  170.07 3.4 217
  171.0777 7.2 461
  172.0504 1.6 102
  173.0586 2 128
  174.0659 1.4 89
  175.0512 1.5 96
  175.0724 1.2 76
  176.056 1 64
  184.0701 1.1 70
  185.0556 2.8 179
  186.0625 1.8 115
  187.0344 0.8 51
  187.0705 3.1 198
  188.0494 1.7 108
  189.0508 0.9 57
  196.0703 1.3 83
  197.054 5.4 345
  198.0608 3.1 198
  199.0619 4.1 262
  200.0428 1.9 121
  201.0467 1.1 70
  202.0537 2.2 140
  212.0759 2.3 147
  213.0619 3.8 243
  213.0865 1.2 76
  214.0695 1.2 76
  214.0902 1.7 108
  215.0774 6.9 441
  219.0691 1 64
  225.0605 1.3 83
  227.0778 0.9 57
  228.0731 1.2 76
  229.0811 0.8 51
  230.0884 1.1 70
  240.0717 2.2 140
  241.079 1.5 96
  242.088 4.5 288
//