MassBank Record: MSBNK-BAFG-CSL23111010471
ACCESSION: MSBNK-BAFG-CSL23111010471
RECORD_TITLE: Nifedipine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
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$NAME: Nifedipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H18N2O6
CH$EXACT_MASS: 346.1165
CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
CH$LINK: CAS
21829-25-4
CH$LINK: INCHIKEY
HYIMSNHJOBLJNT-UHFFFAOYSA-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 10.896 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238
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: splash10-004r-4900000000-ac69f93bc17ea2279f97
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
42.046 2 30
43.0309 0.8 12
50.0251 5 75
52.0284 0.9 13
61.0152 3.2 48
62.0223 7.8 118
63.0302 18.5 280
64.0246 0.9 13
65.0459 8.2 124
67.0237 1.9 28
73.0134 1.7 25
74.0208 18.8 284
75.0287 29 439
76.036 9.9 150
77.0446 38.6 585
78.0418 1.5 22
78.0524 4 60
85.0125 2.3 34
86.02 7.2 109
87.0272 11.9 180
88.0344 12 181
89.0433 41.6 630
90.0369 1.6 24
90.0496 3.2 48
91.0576 2.5 37
92.0546 1.2 18
98.0188 13.1 198
99.0264 16.9 256
100.0283 6.7 101
101.0417 14.5 219
102.0495 16.5 250
103.0472 0.7 10
103.0589 0.9 13
104.0544 0.9 13
106.0676 0.9 13
110.0184 1.3 19
111.0251 1.9 28
112.0296 2.4 36
113.0417 33.4 506
114.0448 13.7 207
115.0573 40.7 616
116.0526 4.3 65
117.0602 2.1 31
123.0139 1.4 21
124.0339 1.5 22
125.041 9.4 142
126.0485 26.7 404
127.0561 25.8 391
128.0578 17.9 271
129.0469 1.5 22
129.0601 1 15
130.0673 1 15
137.0406 7.1 107
138.0477 9.7 147
139.0561 65.9 999
140.0518 40.3 610
141.0629 3.6 54
149.0411 1.5 22
150.0467 11.3 171
151.0542 16.2 245
152.0606 21.1 319
153.0583 5.3 80
154.0666 4.9 74
155.0624 1 15
163.0531 2.8 42
164.0504 21.8 330
165.0531 7.4 112
166.0662 21.7 328
167.0747 9.2 139
168.0732 1.5 22
177.0591 1.8 27
178.0663 1.9 28
179.0623 2.6 39
180.0601 0.7 10
180.0809 0.9 13
181.0803 0.7 10
191.0609 5.7 86
192.0674 4.9 74
193.0738 0.8 12
//
system version 2.2.7-hotfix1