ACCESSION: MSBNK-Keio_Univ-KO004241
RECORD_TITLE: Terbutaline; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0090000000-aab7f309385309d8884b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.400 148515.0 1
  54.300 19802.0 1
  64.100 24752.5 1
  67.900 410891.5 2
  82.400 886139.5 4
  86.000 84158.5 1
  89.800 44554.5 1
  91.900 985149.5 4
  100.300 59406.0 1
  105.100 504951.0 2
  105.800 361386.5 2
  108.200 34653.5 1
  111.400 14851.5 1
  114.800 24752.5 1
  118.100 19802.0 1
  120.700 39604.0 1
  123.400 24752.5 1
  125.300 14851.5 1
  133.600 34653.5 1
  134.800 39604.0 1
  138.700 64356.5 1
  140.800 49505.0 1
  146.900 24752.5 1
  148.900 24752.5 1
  152.100 3811885.0 16
  153.800 54455.5 1
  154.300 138614.0 1
  157.900 34653.5 1
  159.000 29703.0 1
  162.400 84158.5 1
  162.900 39604.0 1
  165.200 59406.0 1
  166.300 193069.5 1
  170.300 2757428.5 12
  171.800 49505.0 1
  173.000 19802.0 1
  175.900 84158.5 1
  176.900 39604.0 1
  180.100 19802.0 1
  191.200 425743.0 2
  192.000 34653.5 1
  194.200 207921.0 1
  208.300 1361387.5 6
  209.200 3301983.5 14
  226.200 238178456.0 999
//