ACCESSION: MSBNK-Univ_Connecticut-CO000448
RECORD_TITLE: Terbutaline; 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$NAME: Terbutaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₉NO₃
CH$EXACT_MASS: 225.13649
CH$SMILES: [H]Oc(c([H])1)c([H])c(c([H])c(O[H])1)C([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
CH$LINK: PUBCHEM CID:5403
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021310

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$FOCUSED_ION: PRECURSOR_M/Z 226.14443
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-1900000000-4a9c0ddb9af4ce93b4ae
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0696 1000.851 100
  68.9964 457.984 46
  77.0386 489.846 49
  79.0542 858.689 86
  82.0645 181.442 18
  84.0805 402.286 40
  91.053 146.419 15
  95.0491 149.459 15
  97.0642 122.218 12
  106.065 203.575 20
  107.049 10000 999
  109.0285 100.036 10
  109.0639 369.938 37
  110.0359 366.168 37
  110.0596 915.359 91
  123.0433 126.353 13
  125.0591 8518.789 851
  134.0591 384.41 38
  135.0431 897.483 90
  152.0702 3087.681 308
//