MassBank Record: MSBNK-BAFG-CSL2311093749
ACCESSION: MSBNK-BAFG-CSL2311093749
RECORD_TITLE: Mitomycin A; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0a6r-0910000000-b046226508b16a69355c
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
76.0357 0.5 19
77.0412 3.4 135
77.062 0.9 35
78.035 0.4 15
78.0477 1.2 47
79.0397 0.5 19
79.0555 0.5 19
80.0507 0.4 15
89.0391 1.3 51
90.0474 0.6 23
91.055 3.3 131
92.0517 0.6 23
93.0585 1.3 51
101.042 0.6 23
102.0459 1 39
103.0406 0.5 19
103.0539 2 79
104.0502 5.9 234
105.0432 0.5 19
105.0588 1.7 67
106.0418 0.5 19
106.0648 0.5 19
115.0409 0.5 19
115.0536 5.4 214
116.049 2.9 115
116.0613 1.3 51
117.0434 0.9 35
117.0581 3.4 135
118.0525 0.8 31
118.0653 5.6 222
118.0838 0.7 27
118.0992 0.7 27
119.0697 1.6 63
120.0461 1.2 47
127.0542 1.5 59
128.0517 3.9 155
129.0561 2.5 99
129.0707 0.6 23
130.065 11 437
130.089 0.5 19
131.0417 0.6 23
131.0603 8.6 342
132.0437 1.6 63
132.0685 3.9 155
132.0904 0.6 23
133.0513 1.1 43
134.0594 1.1 43
140.0508 1.8 71
141.0575 2.9 115
142.0645 5.7 226
143.0312 0.5 19
143.0642 6.5 258
144.0431 1.2 47
144.0793 3.3 131
145.0409 1.6 63
145.0745 1.6 63
146.0589 3 119
146.0836 0.6 23
147.0664 1.3 51
153.0491 0.6 23
154.0642 3.2 127
155.0592 9.4 374
156.0474 0.6 23
156.0677 14.9 593
157.0533 1.3 51
157.0759 24.9 991
158.0603 1.9 75
158.0838 1.7 67
159.0548 4.8 191
160.0358 0.6 23
160.0752 1.5 59
161.0469 0.9 35
162.0537 0.8 31
167.057 0.9 35
167.0722 0.5 19
168.0675 3.8 151
169.0455 0.4 15
169.0754 12.5 497
169.1006 0.4 15
170.0589 0.9 35
170.0845 2.6 103
171.0583 2.8 111
171.0916 3.2 127
172.0427 0.7 27
172.0736 2 79
173.0438 0.4 15
173.0721 0.7 27
174.0544 1.8 71
175.0597 1 39
176.0318 0.5 19
176.0686 0.9 35
178.0491 0.7 27
179.0632 0.5 19
181.076 3.8 151
182.083 2.9 115
183.0567 0.5 19
183.0905 1.8 71
184.0642 3.7 147
185.0693 7.5 298
186.0551 2.2 87
186.0779 1.9 75
187.0615 0.9 35
188.0717 1.7 67
189.0778 1.5 59
197.0689 4.8 191
198.0536 0.5 19
198.078 4.8 191
199.0504 0.9 35
199.0863 10.7 425
200.0717 1.2 47
200.0921 0.8 31
201.0732 0.8 31
202.0467 0.8 31
204.0294 0.4 15
204.0645 1.1 43
209.0715 0.8 31
211.049 0.4 15
211.0854 1.4 55
212.0605 1.3 51
213.0651 8.3 330
214.0514 0.4 15
214.0714 4.8 191
215.0836 1.7 67
225.0679 1.2 47
226.0712 0.9 35
227.081 25.1 999
228.0882 1 39
243.0696 0.7 27
//