MassBank Record: KO009268

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Terbutaline; LC-ESI-IT; MS3; m/z: 226/208; [M+H]+

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

ACCESSION: KO009268
RECORD_TITLE: Terbutaline; LC-ESI-IT; MS3; m/z: 226/208; [M+H]+
DATE: 2012.10.22 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T126
COMMENT: [MS2] KO009267

CH$NAME: Terbutaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H19NO3
CH$EXACT_MASS: 225.13649
CH$SMILES: CC(C)(C)NCC(O)c(c1)cc(O)cc(O)1
CH$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$LINK: COMPTOX DTXSID7021310
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: KEGG C07812
CH$LINK: PUBCHEM SID:10014

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 226/208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-e1814c03032d70273b84
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.1 43.130001068115234 1.0
  79.0 37.630001068115234 1.0
  84.1 22.709999084472656 1.0
  91.1 71.25 1.0
  105.1 20.709999084472656 1.0
  107.1 536.280029296875 5.0
  108.1 4.210000038146973 1.0
  109.1 246.6699981689453 2.0
  110.0 215.97000122070312 2.0
  124.1 12.5 1.0
  125.1 2171.570068359375 20.0
  126.1 25.420000076293945 1.0
  133.9 38.459999084472656 1.0
  135.1 327.7300109863281 3.0
  151.3 12.039999961853027 1.0
  152.1 107618.0 999.0
  153.1 4658.35986328125 43.0
  176.1 12.880000114440918 1.0
  177.1 21.040000915527344 1.0
  208.1 3519.719970703125 33.0
  209.2 4013.159912109375 37.0
  228.2 20.420000076293945 1.0
//