MassBank Record: MSBNK-Univ_Connecticut-CO000322
ACCESSION: MSBNK-Univ_Connecticut-CO000322
RECORD_TITLE: Oxybutynine; LC-ESI-QTOF; MS2; CE:20 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 20 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-1309000000-8015ca27a0f3148e2038
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
72.0805 243.868 24
82.0653 317.099 32
95.0747 105.984 11
96.0808 282.136 28
97.0283 465.472 47
105.0336 317.968 32
109.0881 104.366 10
122.0962 130.562 13
124.1119 2089.059 209
142.1221 1349.278 135
171.1166 200.209 20
189.127 285.267 28
199.1113 134.51 13
258.1479 237.433 24
267.1372 114.837 11
340.2271 1336.58 134
358.2353 10000 999
//