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MassBank Record: KO009267

Terbutaline; LC-ESI-IT; MS2; m/z: 226; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO009267
RECORD_TITLE: Terbutaline; LC-ESI-IT; MS2; m/z: 226; [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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-0udi-0900000000-1a0ccd393797b19105a0
PK$ANNOTATION: m/z struct. num formula mass
  152.1 1 1 C8H10NO2 152.07115
  170.1 1 1 C8H12NO3 170.08172
  208.1 0 1 C12H18NO2 208.13375
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  77.2 435.91 1
  82.2 1977.55 1
  86.2 4921.35 1
  91.1 2432.95 1
  106.1 1451.67 1
  107.1 19685.93 4
  108.1 859.92 1
  109.1 7867.05 2
  110.1 7681.25 2
  124.1 1660.65 1
  125.1 124607.51 28
  134.1 2107.61 1
  135.0 20777.84 5
  140.9 1590.91 1
  152.1 4508883.35 999
  153.0 4909.20 1
  154.9 772.77 1
  168.0 342.49 1
  169.1 839.63 1
  170.1 1086719.14 241
  170.9 2011.70 1
  171.6 356.43 1
  172.4 301.91 1
  173.5 349.98 1
  174.2 258.06 1
  175.7 670.27 1
  196.0 259.63 1
  208.1 440796.70 98
  226.1 68555.38 15
  227.3 121.74 1
  263.8 202.88 1
//

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