MassBank Record: MSBNK-BAFG-CSL2311096276
ACCESSION: MSBNK-BAFG-CSL2311096276
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 80 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$NAME: Verapamil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.2832
CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS
52-53-9
CH$LINK: INCHIKEY
SGTNSNPWRIOYBX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 8.542 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
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: splash10-0zi9-2900000000-ccb774539abd6a1b28bc
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
58.0702 9.2 61
65.0425 4.3 28
67.0575 1.6 10
77.0421 78.3 520
78.0489 12 79
79.0574 74.9 497
84.0826 8 53
89.0406 4.8 31
90.0482 15.9 105
91.0563 73.9 491
92.0632 6.3 41
93.0717 10.5 69
94.0428 3.5 23
94.0684 2.1 13
95.05 3 19
96.0584 1.5 9
102.0471 7.1 47
103.0553 77.4 514
104.0625 22 146
105.032 2.8 18
105.0707 62 412
107.0501 80.5 535
108.0569 4.5 29
109.0287 1.6 10
109.065 4.7 31
115.054 5 33
117.0703 3.2 21
118.0416 30.6 203
119.0496 57.1 379
120.0572 29.3 194
121.0652 72 478
122.0366 2.2 14
122.0722 13.4 89
123.044 5.9 39
124.0512 5.3 35
129.0679 1.8 11
131.0494 24.6 163
132.0566 3.9 25
133.0648 38.7 257
134.0731 86.1 572
135.0444 132.8 882
135.0807 10.7 71
136.0523 44.8 297
137.0588 10.9 72
138.0669 6.9 45
144.0557 1.6 10
145.0649 2.8 18
146.0594 3.2 21
146.0717 10.5 69
147.0801 2 13
149.0599 22.1 146
150.068 150.3 999
151.0751 28.6 190
152.0832 3.8 25
159.0786 3.6 23
160.0807 6.2 41
161.0578 1.7 11
164.0827 1.9 12
165.0908 41.7 277
172.0751 6.6 43
174.0908 4.7 31
176.0705 7.1 47
177.0907 5.6 37
186.0904 2.6 17
187.0977 3.7 24
188.0698 3.9 25
191.1053 2.3 15
202.0865 6.1 40
203.0942 2.3 15
214.1208 2.2 14
218.1172 1.5 9
//
system version 2.2.8-SNAPSHOT