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MassBank Record: CO000321

Oxybutynine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

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

ACCESSION: CO000321
RECORD_TITLE: Oxybutynine; LC-ESI-QTOF; MS2; CE:10 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$NAME: Oxybutynine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H31NO3
CH$EXACT_MASS: 357.23039
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
CH$LINK: PUBCHEM CID:4634
CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0023406

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 358.23833
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0009000000-1db2750867b2b3a978a6
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  358.2319 10000 999
//

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