ACCESSION: MSBNK-Keio_Univ-KO004245
RECORD_TITLE: Terbutaline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T126

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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-7900000000-cfe77aa0133facea1c75
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  41.200 346535.0 29
  44.200 24752.5 2
  55.100 94059.5 8
  57.300 2267329.0 188
  65.200 128713.0 11
  67.300 376238.0 31
  67.900 113861.5 9
  69.000 1960398.0 163
  69.800 113861.5 9
  77.100 3638617.5 302
  79.200 2688121.5 223
  80.200 84158.5 7
  81.100 257426.0 21
  82.100 425743.0 35
  83.100 54455.5 5
  84.100 460396.5 38
  89.000 128713.0 11
  89.400 14851.5 1
  90.900 272277.5 23
  92.100 247525.0 21
  94.100 108911.0 9
  95.100 262376.5 22
  96.100 69307.0 6
  97.200 89109.0 7
  105.500 44554.5 4
  106.300 381188.5 32
  107.300 12039616.0 999
  108.700 59406.0 5
  109.200 163366.5 14
  110.300 1707922.5 142
  116.200 143564.5 12
  121.000 24752.5 2
  123.200 242574.5 20
  125.100 1594061.0 132
  135.300 123762.5 10
  152.000 94059.5 8
  165.300 64356.5 5
  166.000 14851.5 1
//