ACCESSION: MSBNK-Keio_Univ-KO009315
RECORD_TITLE: Verapamil; LC-ESI-IT; MS3; m/z: 455/150; [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 0.90/0.45

MS$FOCUSED_ION: PRECURSOR_M/Z 455/150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0f79-0900000000-4fd6ca2c6c19c3bbf8f0
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  135.1 13.77 999
  149.9 2.08 151
  151.1 6.89 500
//