MassBank Record: MSBNK-Keio_Univ-KO004242
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
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82.100 54455.5 1
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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
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135.300 257426.0 3
137.200 118812.0 1
143.800 44554.5 1
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154.200 79208.0 1
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209.300 1099011.0 12
226.200 24831708.0 277
//