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
//