ACCESSION: EA067404
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 674
CH$NAME: Verapamil
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.2832
CH$SMILES: COC1=C(OC)C=CC(C(C(C)C)(C#N)CCCN(CCC2=CC(OC)=C(OC)C=C2)C)=C1
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 56949-77-0
CH$LINK: HMDB HMDB01850
CH$LINK: KEGG C07188
CH$LINK: PUBCHEM CID:2520
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2425
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.292
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 0.25
  86.0966 1 C5H12N+ 86.0964 2.14
  105.0698 1 C8H9+ 105.0699 -0.73
  122.0967 1 C8H12N+ 122.0964 2.25
  133.065 1 C9H9O+ 133.0648 1.49
  134.0729 1 C9H10O+ 134.0726 2.26
  135.0438 1 C8H7O2+ 135.0441 -2.04
  135.0806 1 C9H11O+ 135.0804 0.88
  136.0513 1 C8H8O2+ 136.0519 -4.34
  139.075 1 C8H11O2+ 139.0754 -2.42
  150.0676 1 C9H10O2+ 150.0675 0.53
  151.0754 1 C9H11O2+ 151.0754 0.36
  165.0913 1 C10H13O2+ 165.091 1.66
  177.091 1 C11H13O2+ 177.091 -0.2
  218.1179 1 C13H16NO2+ 218.1176 1.63
  243.1383 1 C16H19O2+ 243.138 1.33
  245.1415 1 C15H19NO2+ 245.141 2.08
  260.1646 1 C16H22NO2+ 260.1645 0.56
  261.1599 1 C15H21N2O2+ 261.1598 0.63
  303.2068 1 C18H27N2O2+ 303.2067 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0651 55556.6 11
  86.0966 16085.8 3
  105.0698 67073.8 14
  122.0967 44031.9 9
  133.065 58803.9 12
  134.0729 43305.4 9
  135.0438 33032.6 7
  135.0806 52270.1 11
  136.0513 13286.4 2
  139.075 13201 2
  150.0676 617382.1 132
  151.0754 97912.5 21
  165.0913 4637995 999
  177.091 87068.7 18
  218.1179 48768 10
  243.1383 30389.3 6
  245.1415 24425.6 5
  260.1646 361435.8 77
  261.1599 135340 29
  303.2068 700443.4 150
