ACCESSION: MSBNK-Univ_Connecticut-CO000033
RECORD_TITLE: Albuterol; 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$NAME: Albuterol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-007k-1900000000-b19c47ea3e07181932ab
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.0188 131.389 13
  57.0702 817.963 82
  77.0389 263.122 26
  79.0543 610.084 61
  80.0499 365.109 36
  81.0342 180.544 18
  91.0549 1021.247 102
  93.0704 998.737 100
  94.0667 166.188 17
  103.0545 960.032 96
  105.0652 154.703 15
  106.0659 405.88 41
  107.0484 101.309 10
  117.058 105.329 11
  118.0652 767.084 77
  119.0503 324.911 32
  120.081 2027.105 203
  121.0651 5470.311 546
  130.0655 3415.643 341
  131.0509 756.403 76
  133.0525 3253.704 325
  135.068 135.179 14
  136.0751 239.463 24
  146.0597 158.378 16
  147.068 149.765 15
  148.0759 10000 999
//