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MassBank Record: CO000447

Terbutaline; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000447
RECORD_TITLE: Terbutaline; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0900000000-a70c8697ca7633839444
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0698 216.771 22
  107.0488 466.343 47
  109.0649 104.25 10
  110.0591 119.509 12
  125.0594 1641.472 164
  135.0437 239.133 24
  152.0696 10000 999
  170.0802 178.694 18
//

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