ACCESSION: MSBNK-BAFG-CSL2311093740
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: Mitomycin A
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₉N₃O₆
CH$EXACT_MASS: 349.1274
CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O
CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1
CH$LINK: CAS 4055-39-4
CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-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 7.046 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 350.1347
MS$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$SPLASH: splash10-0aor-2900000000-7ec2fec7d59c6feb6afd
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  51.0281 0.5 45
  65.0424 1.7 155
  67.0472 0.4 36
  75.0244 1.3 119
  76.0309 1 91
  77.0414 9.2 843
  78.0358 2.1 192
  78.0479 2.2 201
  79.0437 0.8 73
  79.0562 0.7 64
  80.0508 0.6 54
  81.052 0.5 45
  89.0399 5.8 531
  90.046 1.2 109
  91.0544 5.3 485
  92.0513 1.5 137
  92.0646 0.4 36
  93.0596 0.6 54
  101.0379 1.7 155
  102.045 2.9 265
  103.0409 0.9 82
  103.0536 4.7 430
  104.0109 0.5 45
  104.0494 6.8 623
  105.0455 1 91
  105.0566 0.8 73
  105.071 0.7 64
  106.0626 0.5 45
  113.0372 0.7 64
  114.0331 0.6 54
  114.0443 1.1 100
  115.0533 9.5 870
  116.0482 4.3 394
  117.0429 1.1 100
  117.0558 5.7 522
  117.0857 0.4 36
  118.064 3.5 320
  119.0569 0.4 36
  119.071 0.5 45
  120.0446 0.7 64
  126.0434 0.5 45
  127.0532 1.7 155
  128.0496 5.3 485
  129.0553 3.4 311
  130.0644 7.6 696
  131.0604 4.3 394
  132.0435 0.8 73
  132.0655 0.8 73
  133.0759 0.4 36
  140.0487 2.2 201
  141.0573 3.4 311
  142.0509 2.4 219
  142.0633 2.6 238
  143.0602 1.5 137
  143.0736 0.5 45
  144.0423 0.4 36
  144.0795 0.8 73
  145.0415 0.5 45
  145.0763 0.6 54
  146.0598 0.7 64
  147.0644 0.5 45
  152.0486 0.4 36
  153.0587 0.5 45
  154.0644 1.7 155
  155.0596 10.9 999
  156.0677 7 641
  157.0744 7.8 714
  158.0604 0.5 45
  159.0545 0.8 73
  160.0738 0.4 36
  166.0532 0.9 82
  167.0581 0.6 54
  168.0672 3.7 339
  169.0762 5.4 494
  170.083 0.9 82
  181.0761 1.5 137
  183.0539 0.5 45
  184.062 0.7 64
  185.0713 1 91
  197.0709 1.7 155
  198.0803 0.8 73
  211.0516 0.5 45
  213.0682 0.6 54
  227.0855 0.5 45
//