MassBank Record: MSBNK-Univ_Connecticut-CO000237
ACCESSION: MSBNK-Univ_Connecticut-CO000237
RECORD_TITLE: Isoxsuprine; LC-ESI-QTOF; MS2; CE:20 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$NAME: Isoxsuprine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])(O[H])C([H])(C([H])([H])[H])N([H])C([H])(C([H])([H])[H])C([H])([H])Oc(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
CH$LINK: PUBCHEM
CID:3783
CH$LINK: INCHIKEY
BMUKKTUHUDJSNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9023178
AC$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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 302.17573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0590000000-6139a4cea70d37915aea
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
58.0652 119.559 12
105.0705 116.372 12
107.05 855.353 85
133.0654 464.179 46
135.0809 1444.293 144
148.0768 136.856 14
149.0847 453.827 45
150.0919 2037.864 204
151.0763 182.539 18
152.1075 238.845 24
190.1234 634.432 63
284.1634 10000 999
302.175 116.017 12
//