ACCESSION: MSBNK-BAFG-CSL2311093742
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0bvj-0930000000-3c891da2f2ca47d71c9d
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  77.0412 1.2 25
  78.0352 0.5 10
  79.0564 0.6 12
  89.0393 1.1 23
  91.0548 1.6 33
  92.0544 0.7 14
  102.0456 0.6 12
  103.0535 1.8 37
  104.0482 3.4 71
  105.0571 0.9 18
  115.0537 4.4 92
  116.0499 2 42
  117.0562 3.9 82
  118.0496 0.6 12
  118.0638 4.3 90
  119.0614 0.7 14
  119.0724 0.9 18
  127.0522 0.9 18
  128.048 1.1 23
  128.0584 0.7 14
  129.0556 1.3 27
  129.0653 1.3 27
  130.0637 8.4 176
  131.0372 0.5 10
  131.0614 7.4 155
  132.0435 2.2 46
  132.067 5 105
  133.0529 0.9 18
  133.0749 0.7 14
  134.0576 0.7 14
  140.0492 1 21
  141.0549 0.8 16
  142.0639 3.4 71
  143.0589 1.4 29
  143.07 3.7 77
  144.0448 0.8 16
  144.0796 4.8 100
  145.0408 1.1 23
  145.0739 2 42
  146.0582 2.8 58
  147.0678 1.1 23
  147.0919 0.6 12
  153.0583 0.6 12
  154.0651 2.7 56
  155.0582 4.9 103
  156.0686 14.1 296
  156.0893 1 21
  157.0518 1.4 29
  157.0752 25.3 532
  158.0588 2.1 44
  158.0824 4.2 88
  159.0549 8.2 172
  160.0397 0.9 18
  160.073 1.1 23
  161.0832 0.9 18
  162.0527 1 21
  167.0635 0.7 14
  168.0671 3.5 73
  169.0744 12 252
  170.0589 1.3 27
  170.0834 5.2 109
  171.0619 3.9 82
  171.0908 5 105
  172.0735 3 63
  173.0704 1.5 31
  174.0543 2.8 58
  174.0908 0.6 12
  175.0642 1.9 39
  176.0698 1.1 23
  178.0483 0.6 12
  181.0733 2.6 54
  182.083 4.1 86
  183.061 0.5 10
  183.0894 2.6 54
  184.0623 6.1 128
  184.1022 0.7 14
  185.0449 0.7 14
  185.0696 8.9 187
  186.0526 2.1 44
  186.0764 3 63
  187.0625 1.7 35
  188.0346 0.8 16
  188.069 2.4 50
  189.0396 0.5 10
  189.0759 2.6 54
  190.0543 0.5 10
  190.0911 0.9 18
  192.0637 0.8 16
  196.0627 0.8 16
  197.0692 3.4 71
  198.0494 0.9 18
  198.0776 5.4 113
  199.0854 24.9 523
  199.1297 0.7 14
  200.0694 2.3 48
  200.092 1.2 25
  201.0723 1.7 35
  201.0992 0.7 14
  202.0479 1.8 37
  202.0828 0.8 16
  203.0547 0.8 16
  203.0881 0.8 16
  204.0619 1 21
  209.0671 0.6 12
  210.0768 0.9 18
  211.0556 0.8 16
  211.0854 3 63
  212.0539 0.6 12
  212.0954 1.1 23
  213.065 11.9 250
  214.0485 2 42
  214.0729 12 252
  215.0792 3.2 67
  216.0654 0.5 10
  216.0871 1.6 33
  217.0695 0.5 10
  225.0685 1 21
  226.0715 1.5 31
  227.0805 47.5 999
  228.0882 6.8 143
  229.0572 0.9 18
  229.0955 2 42
  230.0454 0.6 12
  240.0802 0.6 12
  241.062 0.6 12
  242.0682 1 21
  243.0777 1 21
  255.0743 0.6 12
  259.0744 1 21
//