MassBank Record: MSBNK-BAFG-CSL2311093747
ACCESSION: MSBNK-BAFG-CSL2311093747
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-00or-9700000000-6371226ff3ad64bd76ac
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
63.0392 0.6 64
65.0419 3.3 354
74.0169 0.9 96
74.0279 0.7 75
75.0258 2 214
75.0433 0.4 42
76.0224 0.7 75
76.0322 1 107
77.0408 9.3 999
78.04 3 322
79.0497 1.3 139
81.0434 0.5 53
87.0266 0.5 53
88.0253 0.8 85
89.0402 6 644
89.0607 0.7 75
90.036 0.4 42
90.0465 0.6 64
91.0541 1.6 171
92.0517 0.7 75
101.0383 1.5 161
102.0335 0.6 64
102.0437 0.8 85
102.0579 0.7 75
103.0545 0.9 96
104.0506 2.2 236
105.0445 1 107
113.0374 1.4 150
114.0316 0.5 53
114.0456 0.7 75
115.0531 3.1 333
116.0482 0.6 64
117.0575 2 214
126.046 0.5 53
127.0543 0.4 42
128.0511 1.6 171
129.0436 0.6 64
130.0643 0.8 85
131.0614 0.7 75
140.0498 1 107
141.0578 1.2 128
142.0634 0.4 42
155.0601 2.8 300
156.0668 0.9 96
168.0661 0.4 42
//