ACCESSION: MSBNK-UFZ-UF408104
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 55; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0uxr-0918000000-d3727bbe601b80eabfb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0496 C9H7O+ 1 131.0491 3.2
  133.065 C9H9O+ 1 133.0648 1.5
  134.0728 C9H10O+ 1 134.0726 1.57
  135.0444 C8H7O2+ 1 135.0441 2.28
  135.0809 C9H11O+ 1 135.0804 3.68
  149.0597 C9H9O2+ 1 149.0597 0.26
  150.0678 C9H10O2+ 1 150.0675 1.74
  151.0754 C9H11O2+ 1 151.0754 0.28
  165.0913 C10H13O2+ 1 165.091 1.86
  166.0946 C5H14N2O4+ 1 166.0948 -1.15
  177.0915 C11H13O2+ 1 177.091 2.7
  218.1177 C13H16NO2+ 1 218.1176 0.61
  233.1545 C15H21O2+ 1 233.1536 3.73
  243.1386 C16H19O2+ 1 243.138 2.65
  245.1409 C15H19NO2+ 1 245.141 -0.61
  260.1651 C16H22NO2+ 1 260.1645 2.1
  261.1607 C15H21N2O2+ 1 261.1598 3.56
  264.1962 C16H26NO2+ 1 264.1958 1.47
  291.2074 C17H27N2O2+ 1 291.2067 2.41
  303.2074 C18H27N2O2+ 1 303.2067 2.35
  386.2332 C23H32NO4+ 1 386.2326 1.57
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  131.0496 4448.1 2
  133.065 14720.4 8
  134.0728 6479.1 3
  135.0444 46064.2 26
  135.0809 4753.1 2
  149.0597 11988.1 6
  150.0678 220294.5 128
  151.0754 8290.5 4
  165.0913 1426276.4 831
  166.0946 17643.3 10
  177.0915 9688 5
  218.1177 5177.4 3
  233.1545 10462.1 6
  243.1386 14600.2 8
  245.1409 3996.1 2
  260.1651 249452.5 145
  261.1607 17718.2 10
  264.1962 8072 4
  291.2074 14049.9 8
  303.2074 1713758.2 999
  386.2332 27246.9 15
//