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MassBank Record: CO000449

Terbutaline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000449
RECORD_TITLE: Terbutaline; 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$NAME: Terbutaline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a6r-6900000000-0cc68c4a50196d6ffab6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0703 987.492 99
  67.0505 224.521 22
  68.9973 1050.957 105
  77.0391 3162.446 316
  79.0551 2669.858 267
  81.0348 173.873 17
  82.0631 244.75 24
  84.0812 242.434 24
  89.0402 112.214 11
  91.0547 120.97 12
  95.05 1027.023 103
  97.0649 100.417 10
  106.0662 155.188 16
  107.0495 10000 999
  109.0556 101.59 10
  110.0385 1959.543 196
  123.0442 354.54 35
  125.0601 1693.947 169
  134.0596 180.204 18
  135.0451 112.739 11
//

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