ACCESSION: MSBNK-Keio_Univ-KO004242
RECORD_TITLE: Terbutaline; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0920000000-1e85cd2bf4a0358c22d7
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50.000 212871.5 2
  57.200 965347.5 11
  64.400 29703.0 1
  67.700 19802.0 1
  81.200 128713.0 1
  82.100 54455.5 1
  83.100 49505.0 1
  85.900 202970.5 2
  88.100 19802.0 1
  91.900 683169.0 8
  99.900 19802.0 1
  105.200 326733.0 4
  105.800 193069.5 2
  107.300 321782.5 4
  109.300 158416.0 2
  110.100 138614.0 2
  114.500 29703.0 1
  121.000 19802.0 1
  125.200 1440595.5 16
  131.900 29703.0 1
  134.200 84158.5 1
  135.300 257426.0 3
  137.200 118812.0 1
  143.800 44554.5 1
  146.900 49505.0 1
  148.900 39604.0 1
  152.100 89678307.5 999
  154.200 79208.0 1
  163.100 79208.0 1
  165.900 89109.0 1
  170.400 12678230.5 141
  191.400 257426.0 3
  194.300 44554.5 1
  208.200 2603963.0 29
  209.300 1099011.0 12
  226.200 24831708.0 277
//