ACCESSION: MSBNK-Univ_Connecticut-CO000123
RECORD_TITLE: Dextromethorphan; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-02mj-0890000000-391eb8d24dce2a22a1fd
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.0697 152.593 15
  81.0698 166.679 17
  91.0558 225.818 23
  121.0651 1627.253 163
  132.0573 273.446 27
  135.08 598.014 60
  144.0572 284.296 28
  145.0648 253.218 25
  147.0804 8056.271 805
  158.0725 276.204 28
  159.0804 2581.832 258
  161.0977 255.609 26
  171.0806 5283.192 528
  173.0965 2642.516 264
  181.1014 180.085 18
  184.0911 114.766 11
  185.0947 150.993 15
  187.1111 143.141 14
  198.1034 1578.705 158
  199.1121 495.035 49
  200.1194 133.1 13
  213.1271 10000 999
  215.1425 8657.595 865
  241.1603 246.966 25
  272.2003 6870.173 686
//