ACCESSION: MSBNK-Keio_Univ-KO009269
RECORD_TITLE: Terbutaline; LC-ESI-IT; MS3; m/z: 226/170; [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 0.60/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 226/170
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-5a37da84409672cd9e9f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  107.1 215.02 1
  109.1 130.44 1
  119.0 137.93 1
  124.0 266.83 1
  125.1 3930.07 6
  135.0 189.36 1
  152.1 682678.10 999
  152.9 238.56 1
  169.3 726.43 1
  170.1 174300.07 255
  171.3 752.33 1
  172.3 454.27 1
  173.8 81.24 1
  174.7 93.43 1
  175.7 444.62 1
  187.0 212.18 1
  215.0 148.54 1
  229.2 136.42 1
//