ACCESSION: MSBNK-Keio_Univ-KO004263
RECORD_TITLE: Verapamil; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID V021

CH$NAME: Verapamil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₈N₂O₄
CH$EXACT_MASS: 454.28316
CH$SMILES: c(c2OC)(OC)ccc(c2)C(CCCN(C)CCc(c1)cc(OC)c(OC)c1)(C(C)C)C#N
CH$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: KEGG C07188
CH$LINK: NIKKAJI J4.132G
CH$LINK: PUBCHEM SID:9397
CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9041152

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-0902800000-ae024239c46b33917426
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  95.700 24752.5 1
  105.100 89109.0 2
  110.200 29703.0 1
  112.200 14851.5 1
  120.600 24752.5 1
  122.000 64356.5 1
  133.200 103960.5 2
  133.800 113861.5 2
  135.200 94059.5 2
  137.300 44554.5 1
  139.200 29703.0 1
  150.100 1698021.5 29
  151.100 74257.5 1
  163.300 108911.0 2
  165.200 58945603.5 999
  175.200 24752.5 1
  177.500 108911.0 2
  188.000 9901.0 1
  194.100 29703.0 1
  218.200 54455.5 1
  219.900 19802.0 1
  233.300 108911.0 2
  234.300 84158.5 1
  239.400 257426.0 4
  243.200 39604.0 1
  260.500 1980200.0 34
  261.400 445545.0 8
  264.400 153465.5 3
  269.000 24752.5 1
  291.200 54455.5 1
  303.600 14757440.5 250
  317.900 24752.5 1
  386.700 99010.0 2
  428.600 29703.0 1
  455.600 58435702.0 990
//