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MassBank Record: CO000254

Mebeverine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000254
RECORD_TITLE: Mebeverine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0900000000-2e05532c5e033b444833
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0547 434.899 43
  93.0705 195.537 20
  100.112 142.685 14
  109.0655 246.779 25
  121.0645 10000 999
  149.096 2403.356 240
  165.0546 273.624 27
//

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