ACCESSION: MSBNK-Keio_Univ-KO009314
RECORD_TITLE: Verapamil; LC-ESI-IT; MS3; m/z: 455/165; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID V021
COMMENT: [MS2] KO009311

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 455/165
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0uxr-0900000000-252a9989a8511cb2db80
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.2 8.17 17
  103.1 4.83 10
  105.2 41.00 86
  107.2 3.33 7
  120.0 17.90 37
  133.1 45.89 96
  134.3 8.00 17
  135.1 30.83 64
  137.1 9.59 20
  149.1 2.50 5
  150.1 478.97 999
  153.2 5.34 11
  165.1 272.58 569
  387.2 15.58 32
  391.4 27.41 57
  471.3 9.08 19
//