MassBank Record: MSBNK-BAFG-CSL2311093744
ACCESSION: MSBNK-BAFG-CSL2311093744
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0fbi-9500000000-3383fffd9c50686a77f4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
51.029 2.4 420
65.0426 1.5 262
74.0177 1.5 262
75.0255 2.6 455
76.0218 1 175
76.0335 0.6 105
77.0414 5.7 999
77.0579 0.9 157
78.0352 1 175
80.0517 0.5 87
87.0244 0.6 105
88.0332 0.9 157
89.0393 5.1 893
90.048 0.4 70
92.0522 0.4 70
101.039 0.9 157
102.0332 0.5 87
102.0465 1.4 245
103.0528 0.8 140
104.0515 1.2 210
113.0403 0.7 122
114.0424 0.6 105
115.0533 2.4 420
117.0557 1 175
128.0471 0.7 122
129.0442 0.7 122
130.0639 0.4 70
131.0571 0.5 87
140.0483 1 175
141.0546 0.7 122
142.0512 0.7 122
155.0593 1.2 210
//