ACCESSION: MSBNK-Univ_Connecticut-CO000255
RECORD_TITLE: Mebeverine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Mebeverine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₅NO₅
CH$EXACT_MASS: 429.25152
CH$SMILES: C([H])(C([H])([H])[H])(C([H])([H])c(c([H])2)c([H])c([H])c(OC([H])([H])[H])c([H])2)N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)c(c([H])1)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])1
CH$IUPAC: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
CH$LINK: PUBCHEM CID:4031
CH$LINK: INCHIKEY VYVKHNNGDFVQGA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023238

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 430.25946
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-932bf2e1c980e01c0e84
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.039 178.786 18
  91.055 1184.123 118
  93.0705 284.79 28
  100.1126 102.835 10
  109.0655 437.959 44
  121.0645 10000 999
  134.0727 177.919 18
  149.0961 439.293 44
  165.0552 171.881 17
//