ACCESSION: MSBNK-BAFG-CSL2311093749
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a6r-0910000000-b046226508b16a69355c
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  76.0357 0.5 19
  77.0412 3.4 135
  77.062 0.9 35
  78.035 0.4 15
  78.0477 1.2 47
  79.0397 0.5 19
  79.0555 0.5 19
  80.0507 0.4 15
  89.0391 1.3 51
  90.0474 0.6 23
  91.055 3.3 131
  92.0517 0.6 23
  93.0585 1.3 51
  101.042 0.6 23
  102.0459 1 39
  103.0406 0.5 19
  103.0539 2 79
  104.0502 5.9 234
  105.0432 0.5 19
  105.0588 1.7 67
  106.0418 0.5 19
  106.0648 0.5 19
  115.0409 0.5 19
  115.0536 5.4 214
  116.049 2.9 115
  116.0613 1.3 51
  117.0434 0.9 35
  117.0581 3.4 135
  118.0525 0.8 31
  118.0653 5.6 222
  118.0838 0.7 27
  118.0992 0.7 27
  119.0697 1.6 63
  120.0461 1.2 47
  127.0542 1.5 59
  128.0517 3.9 155
  129.0561 2.5 99
  129.0707 0.6 23
  130.065 11 437
  130.089 0.5 19
  131.0417 0.6 23
  131.0603 8.6 342
  132.0437 1.6 63
  132.0685 3.9 155
  132.0904 0.6 23
  133.0513 1.1 43
  134.0594 1.1 43
  140.0508 1.8 71
  141.0575 2.9 115
  142.0645 5.7 226
  143.0312 0.5 19
  143.0642 6.5 258
  144.0431 1.2 47
  144.0793 3.3 131
  145.0409 1.6 63
  145.0745 1.6 63
  146.0589 3 119
  146.0836 0.6 23
  147.0664 1.3 51
  153.0491 0.6 23
  154.0642 3.2 127
  155.0592 9.4 374
  156.0474 0.6 23
  156.0677 14.9 593
  157.0533 1.3 51
  157.0759 24.9 991
  158.0603 1.9 75
  158.0838 1.7 67
  159.0548 4.8 191
  160.0358 0.6 23
  160.0752 1.5 59
  161.0469 0.9 35
  162.0537 0.8 31
  167.057 0.9 35
  167.0722 0.5 19
  168.0675 3.8 151
  169.0455 0.4 15
  169.0754 12.5 497
  169.1006 0.4 15
  170.0589 0.9 35
  170.0845 2.6 103
  171.0583 2.8 111
  171.0916 3.2 127
  172.0427 0.7 27
  172.0736 2 79
  173.0438 0.4 15
  173.0721 0.7 27
  174.0544 1.8 71
  175.0597 1 39
  176.0318 0.5 19
  176.0686 0.9 35
  178.0491 0.7 27
  179.0632 0.5 19
  181.076 3.8 151
  182.083 2.9 115
  183.0567 0.5 19
  183.0905 1.8 71
  184.0642 3.7 147
  185.0693 7.5 298
  186.0551 2.2 87
  186.0779 1.9 75
  187.0615 0.9 35
  188.0717 1.7 67
  189.0778 1.5 59
  197.0689 4.8 191
  198.0536 0.5 19
  198.078 4.8 191
  199.0504 0.9 35
  199.0863 10.7 425
  200.0717 1.2 47
  200.0921 0.8 31
  201.0732 0.8 31
  202.0467 0.8 31
  204.0294 0.4 15
  204.0645 1.1 43
  209.0715 0.8 31
  211.049 0.4 15
  211.0854 1.4 55
  212.0605 1.3 51
  213.0651 8.3 330
  214.0514 0.4 15
  214.0714 4.8 191
  215.0836 1.7 67
  225.0679 1.2 47
  226.0712 0.9 35
  227.081 25.1 999
  228.0882 1 39
  243.0696 0.7 27
//