MassBank Record: MSBNK-BAFG-CSL2311093754
ACCESSION: MSBNK-BAFG-CSL2311093754
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-7900000000-9e9d423d4d0ddb179510
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
51.0279 2.6 276
65.0427 2.3 244
67.0453 0.5 53
74.0179 1.1 116
75.0265 2 212
76.0205 0.4 42
76.0336 1.3 138
77.0413 9.4 999
77.0755 0.5 53
78.0365 3 318
79.0442 0.7 74
80.0517 0.5 53
87.0271 0.6 63
88.0343 1.2 127
89.0401 7 743
89.0676 0.4 42
90.0467 1.2 127
91.0544 2 212
92.0502 0.6 63
93.0611 0.5 53
101.0382 1.8 191
102.0327 0.9 95
102.0456 1.2 127
103.0552 1.3 138
104.051 3.3 350
105.0482 0.8 85
113.0376 1.2 127
114.0342 0.6 63
114.0462 1.3 138
115.0393 0.6 63
115.0543 4 425
116.0495 1.4 148
117.0567 2.1 223
118.0644 0.7 74
126.0462 0.7 74
127.0529 0.5 53
128.0492 2.5 265
129.0542 1.3 138
130.0638 1.6 170
131.0611 1.5 159
140.0502 1.4 148
141.0579 1.8 191
142.0589 1.8 191
153.0524 0.4 42
154.0622 0.8 85
155.0602 4.2 446
156.0684 1.1 116
157.0772 0.5 53
168.0667 1.3 138
169.0748 1.1 116
//