ACCESSION: MSBNK-Univ_Connecticut-CO000169
RECORD_TITLE: Ephedrine; LC-ESI-QTOF; MS2; CE:40 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$NAME: Ephedrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₅NO
CH$EXACT_MASS: 165.11536
CH$SMILES: [H]OC([H])(c(c([H])1)c([H])c([H])c([H])c([H])1)C([H])(C([H])([H])[H])N([H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
CH$LINK: PUBCHEM CID:5032
CH$LINK: INCHIKEY KWGRBVOPPLSCSI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 166.12330
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014l-8900000000-63bcd67244d98747f64d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0501 312.352 31
  65.0384 1409.722 141
  77.0393 849.882 85
  78.0469 674.498 67
  79.0547 261.673 26
  89.0395 572.547 57
  90.0467 120.05 12
  91.0551 10000 999
  95.0493 207.742 21
  103.0554 1006.501 101
  104.0628 908.983 91
  105.0712 449.173 45
  115.0551 7235.52 723
  116.062 506.797 51
  117.0593 2044.917 204
  118.0659 574.911 57
  130.0658 946.365 95
  131.0728 136.85 14
  132.0817 1931.147 193
  133.0898 295.213 29
//