ACCESSION: MSBNK-Univ_Connecticut-CO000170
RECORD_TITLE: Ephedrine; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014l-9400000000-d68ae0929afca3920571
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0232 182.857 18
  56.05 286.298 29
  63.0232 470.353 47
  65.0384 4663.594 466
  77.0396 2697.696 269
  78.0479 961.29 96
  79.0559 288.571 29
  89.0397 2191.398 219
  90.0474 792.934 79
  91.0552 10000 999
  95.0505 602.458 60
  102.0481 240.215 24
  103.0549 1702.304 170
  104.0615 253.21 25
  105.0713 269.892 27
  115.0552 5305.684 530
  116.0593 218.863 22
  117.0582 2360.061 236
  118.0646 200.031 20
  130.0659 821.198 82
  131.0739 122.734 12
  132.0825 414.132 41
//