ACCESSION: MSBNK-Eawag-EA067414
RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 2425
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0uxr-0918000000-e7a5a3f8c88dc40683fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0492 C9H7O+ 1 131.0491 0.14
  133.0648 C9H9O+ 1 133.0648 -0.01
  134.0727 C9H10O+ 1 134.0726 0.92
  135.0441 C8H7O2+ 1 135.0441 0.03
  135.0804 C9H11O+ 1 135.0804 -0.45
  149.0597 C9H9O2+ 1 149.0597 -0.17
  150.0676 C9H10O2+ 1 150.0675 0.26
  165.0911 C10H13O2+ 1 165.091 0.81
  177.0909 C11H13O2+ 1 177.091 -0.54
  233.1536 C15H21O2+ 1 233.1536 -0.03
  243.1382 C16H19O2+ 1 243.138 0.84
  260.1645 C16H22NO2+ 1 260.1645 0.06
  261.1597 C15H21N2O2+ 1 261.1598 -0.02
  264.1956 C16H26NO2+ 1 264.1958 -0.63
  303.2071 C18H27N2O2+ 1 303.2067 1.17
  386.2323 C23H32NO4+ 1 386.2326 -0.66
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  131.0492 4125.5 3
  133.0648 14187.8 11
  134.0727 3724.6 2
  135.0441 27874.1 21
  135.0804 5689.2 4
  149.0597 9027.9 7
  150.0676 167058.1 130
  165.0911 1176469.3 918
  177.0909 3915.1 3
  233.1536 6855.4 5
  243.1382 6915.1 5
  260.1645 140371.1 109
  261.1597 7440.2 5
  264.1956 9045 7
  303.2071 1279321.9 999
  386.2323 24064.6 18
//