ACCESSION: MSBNK-BAFG-CSL2311108336
RECORD_TITLE: Mitomycin C; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fur-4900000000-bb89be34de7c6fa92fb0
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  51.0302 0.9 109
  63.0298 0.5 60
  65.0458 1.2 146
  65.0621 0.6 73
  75.0237 0.7 85
  76.0338 0.6 73
  77.0377 8.2 999
  78.0342 1.4 170
  78.0466 1 121
  79.0421 0.6 73
  79.0544 1 121
  89.0391 3.5 426
  90.047 0.6 73
  91.0415 0.6 73
  91.0542 1.2 146
  92.0494 1.6 194
  93.0564 0.7 85
  94.0652 0.6 73
  101.038 0.6 73
  102.0436 1 121
  103.0528 1.4 170
  104.0479 5.8 706
  105.0492 2.2 268
  106.0647 0.6 73
  114.0425 0.9 109
  115.0379 0.8 97
  115.0503 1.7 207
  115.0634 0.5 60
  116.0453 2.4 292
  117.0543 2.9 353
  117.071 0.6 73
  118.0466 0.9 109
  118.0605 1.1 134
  119.0557 0.7 85
  120.0448 0.6 73
  128.0445 1.3 158
  130.0604 2.3 280
  131.054 8.1 986
  132.0622 1.3 158
  140.0422 1 121
  141.0521 1.4 170
  142.0494 2.1 255
  143.0535 1.4 170
  145.0673 1.2 146
  155.0523 2.4 292
  156.0576 1.7 207
  157.0665 2 243
  167.0484 0.6 73
  168.0565 1.2 146
  169.0625 1.4 170
  170.0674 0.7 85
  171.0413 0.8 97
  197.0528 0.6 73
//