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MassBank Record: CO000198

Fenoterol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000198
RECORD_TITLE: Fenoterol; 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$NAME: Fenoterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21NO4
CH$EXACT_MASS: 303.14706
CH$SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])(O[H])c(c([H])1)c([H])c(O[H])c([H])c(O[H])1
CH$IUPAC: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
CH$LINK: PUBCHEM CID:3343
CH$LINK: INCHIKEY LSLYOANBFKQKPT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023046

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$FOCUSED_ION: PRECURSOR_M/Z 304.15500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-d901c2f8d4959edd3fb8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.0394 105.597 11
  107.0495 10000 999
  125.0594 309.59 31
  135.0806 2061.319 206
  152.0717 575.758 58
//

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