ACCESSION: MSBNK-BAFG-CSL2311093752
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-004j-0890000000-a4aa1d05f4cbd3289977
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  77.0434 0.7 10
  91.0554 0.9 13
  104.0514 1.3 20
  115.053 0.9 13
  116.0519 0.8 12
  117.0575 0.7 10
  117.0693 1 15
  118.0645 1.7 26
  119.0747 1.1 17
  128.0626 0.7 10
  129.0683 1.6 24
  130.0662 3 46
  131.0657 4.9 76
  132.0449 1.3 20
  132.0695 2.6 40
  133.0771 1 15
  141.0575 0.7 10
  142.0657 1.7 26
  143.0719 2.2 34
  144.0435 0.8 12
  144.0805 2.9 45
  145.0757 1.7 26
  146.0592 2 31
  147.0691 1 15
  154.0653 1.5 23
  155.0599 1.7 26
  155.0725 1 15
  156.0673 9.6 149
  157.0521 0.8 12
  157.0755 16.7 259
  158.0595 1.3 20
  158.0834 3.6 55
  159.054 7.9 122
  160.0753 1.2 18
  167.0712 1 15
  168.0709 2.3 35
  169.0763 5.6 87
  170.0591 0.8 12
  170.0831 4.2 65
  171.0537 0.9 13
  171.0676 0.9 13
  171.092 4.5 69
  172.0726 2.5 38
  173.0752 1.7 26
  174.0553 1.6 24
  175.0617 2.4 37
  181.0765 1.4 21
  182.0835 2.9 45
  183.0914 3.1 48
  184.0644 6.2 96
  185.0706 6.4 99
  186.0549 1.8 27
  186.0791 2.8 43
  187.062 2.4 37
  188.0691 2.1 32
  189.0393 0.7 10
  189.0781 4 62
  190.0456 0.7 10
  190.0848 1 15
  196.0622 1.2 18
  197.0712 1.9 29
  198.0772 5.1 79
  199.0864 50.6 786
  200.071 2.9 45
  200.0926 3.3 51
  201.0738 1.7 26
  201.1025 1.4 21
  202.0498 1.1 17
  202.0875 1.5 23
  203.0573 1.4 21
  203.0801 0.8 12
  204.0651 1.5 23
  211.0582 0.6 9
  211.0859 4 62
  212.0627 2 31
  212.094 2.3 35
  213.0659 11.6 180
  214.0733 32.9 511
  215.0553 1 15
  215.0801 3.6 55
  216.0644 1.1 17
  216.0875 4.4 68
  217.0726 0.8 12
  218.0796 1 15
  225.0661 0.8 12
  226.0718 1.4 21
  227.0561 1.2 18
  227.081 64.3 999
  228.064 0.9 13
  228.0883 24.1 374
  229.0641 1.5 23
  229.0969 10 155
  230.0442 1.6 24
  230.077 1.2 18
  231.0769 0.8 12
  232.0596 0.9 13
  241.061 1.6 24
  242.0665 5.2 80
  243.0771 2.9 45
  244.0842 2 31
  255.0764 11.1 172
  255.1064 0.9 13
  257.0913 0.8 12
  259.0711 2 31
//