ACCESSION: MSBNK-BAFG-CSL2311093751
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$SPLASH: splash10-004i-0290000000-e622be5228f39c72f59a
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  110.0618 0.8 10
  130.0628 0.8 10
  131.0703 1.1 13
  132.071 1.4 17
  144.0795 1.5 19
  156.0699 4.2 53
  157.0751 6.7 85
  158.058 0.8 10
  158.0827 2.8 35
  159.0558 4.1 52
  160.0731 0.9 11
  168.0691 1.6 20
  169.0762 2 25
  170.0823 2.5 31
  171.0691 1 12
  171.0904 3 38
  172.0732 0.8 10
  174.0902 1 12
  175.0625 2.1 26
  176.0668 1.1 13
  181.0755 1 12
  182.0828 1.3 16
  183.0897 2.1 26
  184.063 1.8 22
  184.076 1.5 19
  185.0696 3 38
  186.0577 1.6 20
  186.0778 4.1 52
  187.062 2 25
  188.0693 1.8 22
  188.0905 0.9 11
  189.0774 2.4 30
  190.0856 1.8 22
  197.0694 1.4 17
  198.0771 2.8 35
  199.0597 1.4 17
  199.0854 44.4 563
  199.1168 0.9 11
  200.0706 2.6 33
  200.094 2.6 33
  201.0779 1.9 24
  201.0996 2.8 35
  202.0819 2.7 34
  203.0577 2.2 27
  204.0649 1.4 17
  211.0851 6.5 82
  212.0641 1.7 21
  212.0931 2.8 35
  213.0638 7.4 93
  214.0725 35.5 450
  215.0567 1.5 19
  215.0798 1.9 24
  216.0888 6.4 81
  217.0705 1.2 15
  218.0829 2.1 26
  225.0635 1.2 15
  226.0716 1.5 19
  227.0813 60.1 762
  228.0889 78.7 999
  229.0626 1.2 15
  229.0966 37.9 481
  230.0462 1 12
  230.0783 2 25
  231.0772 1.3 16
  232.0963 1 12
  239.0807 2.8 35
  240.0902 1.4 17
  241.0618 1.3 16
  242.0687 16.8 213
  243.0756 3.2 40
  244.0822 8.5 107
  245.0953 0.8 10
  246.0742 1.1 13
  255.0759 71.9 912
  256.0795 1.8 22
  257.0904 12 152
  259.0706 2.2 27
  259.1051 2.7 34
  260.0945 1.1 13
//