ACCESSION: MSBNK-Univ_Connecticut-CO000034
RECORD_TITLE: Albuterol; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-009x-7900000000-6091051edb1a5c40218e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0183 817.658 82
  57.0702 1987.387 199
  65.0377 278.018 28
  67.0504 122.306 12
  68.0471 106.198 11
  77.0389 4929.73 492
  78.0431 192.144 19
  79.0544 3736.937 373
  80.05 1738.739 174
  81.0344 604.324 60
  91.0546 10000 999
  92.0521 406.486 41
  93.0698 4010.811 401
  94.066 534.775 53
  95.0493 1410.09 141
  102.0481 131.568 13
  103.0545 5473.874 547
  104.049 319.892 32
  105.0583 1298.739 130
  106.0634 579.459 58
  107.0493 706.667 71
  108.0521 136.18 14
  109.063 104.144 10
  110.0593 116.108 12
  117.0574 1260.541 126
  118.0651 1787.387 179
  119.0534 704.505 70
  120.0797 2664.865 266
  121.0648 7268.468 726
  128.0508 171.351 17
  130.065 4558.559 455
  131.0524 1070.631 107
  133.0521 5545.946 554
  134.0598 309.946 31
  135.0679 579.459 58
  136.0742 114.234 11
  146.0598 555.315 55
  147.0678 444.685 44
  148.0754 1611.892 161
//