ACCESSION: MSBNK-Univ_Connecticut-CO000302
RECORD_TITLE: Norpropoxyphene; 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$NAME: Norpropoxyphene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇NO₂
CH$EXACT_MASS: 325.20418
CH$SMILES: [H]C([H])([H])N([H])C([H])([H])C([H])(C([H])([H])[H])C(OC(=O)C([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
CH$LINK: PUBCHEM CID:18804
CH$LINK: INCHIKEY IKACRWYHQXOSGM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10273960

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$FOCUSED_ION: PRECURSOR_M/Z 326.21212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-2910000000-61788a728cf288702a89
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0557 3634.692 363
  105.0712 1350.311 135
  128.0682 896.293 90
  143.0838 10000 999
  181.1082 1046.265 105
  221.1325 1046.265 105
  252.1728 1384.975 138
//