ACCESSION: MSBNK-Univ_Connecticut-CO000168
RECORD_TITLE: Ephedrine; 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$NAME: Ephedrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-015c-3900000000-4a184b3180793c4df4af
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0499 595.42 59
  57.0342 118.346 12
  65.0377 155.925 16
  70.0654 326.617 33
  77.0389 236.516 24
  78.0471 167.814 17
  79.0545 165.812 17
  91.0549 8271.806 826
  92.0633 101.79 10
  93.0698 157.928 16
  103.0547 201.977 20
  104.0627 1312.727 131
  105.0712 412.839 41
  115.0549 10000 999
  116.0627 1211.988 121
  117.0689 2836.942 283
  118.0658 890.252 89
  130.0656 364.285 36
  132.0814 4744.087 474
  133.0893 4227.256 422
  148.1122 605.181 60
//