ACCESSION: MSBNK-Univ_Connecticut-CO000035
RECORD_TITLE: Albuterol; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-002f-9400000000-ff279a7ba0390c8a14df
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0398 120.861 12
  55.0188 401.124 40
  57.0701 1101.498 110
  65.0384 1256.554 126
  67.0486 133.596 13
  77.0393 8471.91 846
  78.0447 508.989 51
  79.0546 1943.82 194
  80.0503 1455.805 145
  81.0367 365.543 37
  81.0617 131.049 13
  90.0477 215.693 22
  91.0549 10000 999
  92.0574 594.757 59
  93.0683 1571.536 157
  94.0633 343.596 34
  95.0499 2340.075 234
  102.0459 262.247 26
  103.0549 2942.697 294
  104.0503 850.936 85
  105.0565 1036.33 104
  106.0575 303.858 30
  107.0501 993.258 99
  117.0579 1301.873 130
  118.0652 924.719 92
  119.0626 306.742 31
  120.0625 734.082 73
  121.0653 1057.303 106
  128.0484 108.839 11
  130.0657 1230.712 123
  131.0527 248.577 25
  133.0528 1354.307 135
  134.0613 389.139 39
  135.0685 169.176 17
  146.0611 376.779 38
//