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MassBank Record: CO000121

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

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

ACCESSION: CO000121
RECORD_TITLE: Dextromethorphan; 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$NAME: Dextromethorphan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H25NO
CH$EXACT_MASS: 271.19361
CH$SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
CH$LINK: PUBCHEM CID:3008
CH$LINK: INCHIKEY MKXZASYAUGDDCJ-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 272.20155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0090000000-97b78b7ee9ffa5104c51
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  272.2014 10000 999
//

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