ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C07812
CH$LINK: PUBCHEM SID:10014
CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021310

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 43.13 1
  79.0 37.63 1
  84.1 22.71 1
  91.1 71.25 1
  105.1 20.71 1
  107.1 536.28 5
  108.1 4.21 1
  109.1 246.67 2
  110.0 215.97 2
  124.1 12.50 1
  125.1 2171.57 20
  126.1 25.42 1
  133.9 38.46 1
  135.1 327.73 3
  151.3 12.04 1
  152.1 107618.48 999
  153.1 4658.36 43
  176.1 12.88 1
  177.1 21.04 1
  208.1 3519.72 33
  209.2 4013.16 37
  228.2 20.42 1
//