MassBank Record: MSBNK-Univ_Connecticut-CO000170
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
//