ACCESSION: MSBNK-Univ_Connecticut-CO000450
RECORD_TITLE: Terbutaline; 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$NAME: Terbutaline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-9400000000-e1cec349ffb2fcd3ebe2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.023 198.525 20
  53.0391 109.082 11
  55.0178 263.311 26
  57.0699 946.23 95
  65.0374 290.492 29
  67.0496 416.066 42
  68.0484 124.066 12
  68.9969 1659.672 166
  77.0386 10000 999
  78.0464 139.279 14
  79.0546 2441.639 244
  80.049 121.311 12
  81.0337 702.295 70
  82.0425 562.951 56
  89.0384 485.246 48
  94.0409 103.377 10
  95.0494 2816.066 281
  106.0636 183.836 18
  107.0488 5629.508 562
  110.0362 3373.77 337
  117.0589 119.607 12
  118.0634 252.164 25
  123.0441 387.541 39
  125.0589 250.23 25
  133.0519 103.148 10
//