MassBank Record: MSBNK-Univ_Connecticut-CO000168
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
//