MassBank Record: MSBNK-Univ_Connecticut-CO000169
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
//