ACCESSION: MSBNK-BAFG-CSL2311096271
RECORD_TITLE: Verapamil; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004l-9600000000-5448a789b3ebb5fc9c84
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  44.0571 3.6 17
  58.0697 7.2 35
  65.0432 24.1 119
  66.0508 2.3 11
  76.0332 2.4 11
  77.0426 201.1 999
  78.0493 26.8 133
  79.0574 65.2 323
  81.0364 2.7 13
  84.0827 5.1 25
  89.0404 19.3 95
  90.048 19.8 98
  91.0567 170.5 846
  92.0272 2.4 11
  92.0635 3.4 16
  93.0705 9.4 46
  94.0424 6.6 32
  95.0502 4.4 21
  102.0471 14.6 72
  103.0552 61.8 307
  104.0623 13.2 65
  105.0341 13 64
  105.07 9.2 45
  106.0414 2.3 11
  107.0499 66 327
  115.054 9.3 46
  117.0697 2.5 12
  118.0412 8.7 43
  119.0497 44.7 222
  120.0568 7.8 38
  121.0651 25.1 124
  127.0527 2.1 10
  128.0599 3.1 15
  131.0488 14.6 72
  132.0435 3.2 15
  133.0277 12.1 60
  133.0641 3.7 18
  134.0722 10.9 54
  135.0439 40.8 202
  144.0792 2.9 14
  145.0632 2.2 10
  146.0622 3.4 16
  149.0596 6.5 32
  150.0673 5.4 26
  172.0759 2.3 11
//