ACCESSION: MSBNK-UFZ-UF408102
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4081

CH$NAME: Verapamil
CH$NAME: 2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₈N₂O₄
CH$EXACT_MASS: 454.2832
CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
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$LINK: CHEBI 9948
CH$LINK: KEGG C07188
CH$LINK: PUBCHEM CID:2520
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2425
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.942 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 455.29
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0zgi-0900000000-20360f78435d5f482709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.71
  79.0543 C6H7+ 1 79.0542 0.38
  84.0809 C5H10N+ 1 84.0808 1.26
  86.0965 C5H12N+ 1 86.0964 0.65
  91.0543 C7H7+ 1 91.0542 0.88
  94.0653 C6H8N+ 1 94.0651 1.97
  95.0854 C7H11+ 1 95.0855 -0.88
  96.081 C6H10N+ 1 96.0808 2.35
  103.0543 C8H7+ 1 103.0542 0.82
  104.0621 C8H8+ 1 104.0621 0.93
  105.0699 C8H9+ 1 105.0699 0.38
  107.0492 C7H7O+ 1 107.0491 0.55
  109.0648 C7H9O+ 1 109.0648 0.48
  118.0415 C8H6O+ 1 118.0413 1.33
  119.0492 C8H7O+ 1 119.0491 0.78
  120.0571 C8H8O+ 1 120.057 1.06
  121.0649 C8H9O+ 1 121.0648 1.15
  122.0728 C8H10O+ 1 122.0726 1.11
  122.0965 C8H12N+ 1 122.0964 0.94
  123.0806 C8H11O+ 1 123.0804 0.89
  124.052 C7H8O2+ 1 124.0519 1.3
  131.0493 C9H7O+ 1 131.0491 1.22
  132.0571 C9H8O+ 1 132.057 0.84
  133.0649 C9H9O+ 1 133.0648 1.04
  133.0762 C8H9N2+ 1 133.076 1.36
  134.0728 C9H10O+ 1 134.0726 1
  135.0441 C8H7O2+ 1 135.0441 0.69
  135.0805 C9H11O+ 1 135.0804 0.74
  136.0519 C8H8O2+ 1 136.0519 0.43
  137.0599 C8H9O2+ 1 137.0597 1.62
  138.0676 C8H10O2+ 1 138.0675 0.47
  139.0754 C8H11O2+ 1 139.0754 -0.01
  146.0729 C10H10O+ 1 146.0726 2.08
  149.0599 C9H9O2+ 1 149.0597 1.28
  150.0677 C9H10O2+ 1 150.0675 1.03
  151.0754 C9H11O2+ 1 151.0754 -0.03
  152.0831 C9H12O2+ 1 152.0832 -0.37
  164.0833 C10H12O2+ 1 164.0832 0.79
  165.0912 C10H13O2+ 1 165.091 1.22
  166.094 C5H14N2O4+ 1 166.0948 -4.73
  176.0709 C10H10NO2+ 1 176.0706 1.89
  177.0915 C11H13O2+ 1 177.091 2.96
  186.0922 C12H12NO+ 1 186.0913 4.58
  187.0996 C12H13NO+ 1 187.0992 2.16
  190.0855 C11H12NO2+ 1 190.0863 -3.94
  191.1071 C12H15O2+ 1 191.1067 2.11
  202.0863 C12H12NO2+ 1 202.0863 0.1
  203.0944 C12H13NO2+ 1 203.0941 1.74
  218.1182 C13H16NO2+ 1 218.1176 2.99
  244.1334 C15H18NO2+ 1 244.1332 0.77
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  77.0386 44648.8 69
  79.0543 174737.8 273
  84.0809 26455.9 41
  86.0965 7619.1 11
  91.0543 89915.1 140
  94.0653 7135.1 11
  95.0854 6196.5 9
  96.081 4393.3 6
  103.0543 173160.4 270
  104.0621 49506.5 77
  105.0699 330541.8 517
  107.0492 136980.1 214
  109.0648 18207 28
  118.0415 90515.1 141
  119.0492 97868.3 153
  120.0571 86142.3 134
  121.0649 215099.7 336
  122.0728 64391.8 100
  122.0965 6150.6 9
  123.0806 3217.8 5
  124.052 16442.1 25
  131.0493 44858.9 70
  132.0571 15754.8 24
  133.0649 156181.5 244
  133.0762 15336.8 23
  134.0728 329183.9 515
  135.0441 306643.8 479
  135.0805 58269.8 91
  136.0519 23131.5 36
  137.0599 33081 51
  138.0676 26247.5 41
  139.0754 9405.1 14
  146.0729 24544.2 38
  149.0599 54641.8 85
  150.0677 638428.8 999
  151.0754 93354.2 146
  152.0831 23494.3 36
  164.0833 7995.5 12
  165.0912 306508.1 479
  166.094 5540.6 8
  176.0709 20132.5 31
  177.0915 25772.4 40
  186.0922 5890.4 9
  187.0996 13479.7 21
  190.0855 4867.3 7
  191.1071 12209.2 19
  202.0863 21324.7 33
  203.0944 9930.1 15
  218.1182 8603.3 13
  244.1334 4406.3 6
//