ACCESSION: MSBNK-BAFG-CSL2311093743
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-056r-0490000000-1b5ab64612928749923f
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  78.0396 0.5 10
  103.0532 1.2 24
  104.0499 0.7 14
  105.0553 0.5 10
  110.0616 0.7 14
  115.0526 0.8 16
  116.0588 0.6 12
  117.0638 1.4 29
  118.0634 1.2 24
  119.0697 0.6 12
  129.0559 0.7 14
  129.0703 0.7 14
  130.0654 2.2 45
  131.0644 2 41
  132.043 0.6 12
  132.0707 1.7 35
  134.059 0.5 10
  140.0477 0.6 12
  141.0572 0.6 12
  142.0639 1.3 26
  143.0706 1.1 22
  144.0825 1.5 31
  145.048 0.6 12
  145.0788 1.2 24
  146.059 0.6 12
  147.0651 1.2 24
  154.066 1 20
  155.0605 1.2 24
  155.0712 0.7 14
  156.0678 5.5 113
  157.0762 9.3 192
  158.0834 2.6 53
  159.0552 3.6 74
  160.0406 0.6 12
  160.0755 1.1 22
  161.074 0.8 16
  167.076 0.5 10
  168.069 0.9 18
  169.077 3.3 68
  170.083 3 62
  171.0665 1.4 29
  171.0926 3 62
  172.0766 1.9 39
  173.0795 0.5 10
  174.0555 1.1 22
  174.0917 0.6 12
  175.0656 1.7 35
  176.0729 0.7 14
  181.0781 1.4 29
  182.0822 1.9 39
  183.0901 2.2 45
  184.0678 3.9 80
  185.0703 3.3 68
  186.0566 1.1 22
  186.0785 3 62
  187.0604 2.1 43
  188.0438 0.5 10
  188.0704 1 20
  189.0778 2.1 43
  190.0888 0.7 14
  192.0645 0.6 12
  197.0704 2.1 43
  198.0557 0.6 12
  198.0794 3.1 64
  199.0865 29.8 617
  200.0693 1.5 31
  200.0938 1.9 39
  201.0748 1.1 22
  201.1033 2.2 45
  202.0504 0.6 12
  202.0872 1.4 29
  203.0645 1.5 31
  204.0648 1.5 31
  210.0798 0.5 10
  211.0859 4.1 84
  212.0624 1.4 29
  212.0944 1.4 29
  213.0652 7 145
  214.0491 0.8 16
  214.0737 22.3 462
  215.08 2.1 43
  216.0607 0.6 12
  216.0882 3.5 72
  218.0805 1.6 33
  225.0634 0.8 16
  226.0717 1.1 22
  227.0812 43.6 903
  227.1276 0.6 12
  228.0894 45.1 934
  229.0656 1.6 33
  229.0968 27.5 569
  230.0421 0.8 16
  230.0796 1.7 35
  231.0742 1 20
  232.06 0.6 12
  239.0823 1.8 37
  240.089 0.6 12
  241.0601 0.6 12
  242.0688 10.4 215
  243.0751 2.4 49
  244.0845 4.1 84
  245.0872 0.8 16
  246.0736 1 20
  255.0772 48.2 999
  256.0855 1.1 22
  257.0919 26.5 549
  259.072 1.7 35
  259.1072 2.5 51
  289.1172 1.5 31
//