ACCESSION: MSBNK-Univ_Connecticut-CO000032
RECORD_TITLE: Albuterol; 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$NAME: Albuterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₁NO₃
CH$EXACT_MASS: 239.15214
CH$SMILES: [H]OC([H])([H])c(c(O[H])1)c([H])c(c([H])c([H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
CH$LINK: PUBCHEM CID:2083
CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021255

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$FOCUSED_ION: PRECURSOR_M/Z 240.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-637588735361fe2a9ad0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 130.625 13
  120.0803 105.467 11
  121.0649 206.96 21
  130.065 160.542 16
  133.0527 152.822 15
  148.0755 10000 999
  166.0864 1188.813 119
  222.1485 301.19 30
//