ACCESSION: MSBNK-Keio_Univ-KO009270
RECORD_TITLE: Terbutaline; LC-ESI-IT; MS3; m/z: 226/152; [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
COMMENT: [MS2] KO009267

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 226/152
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-0900000000-dc61ce63bc7f39f09eb5
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  57.3 46.51 2
  67.0 1.75 1
  69.1 39.15 1
  70.1 79.30 3
  74.1 3.10 1
  79.1 99.01 3
  80.1 16.35 1
  81.1 83.80 3
  82.1 63.85 2
  84.2 32.65 1
  84.9 19.60 1
  88.0 16.25 1
  91.1 103.66 3
  92.0 23.65 1
  95.0 7.85 1
  96.0 10.25 1
  96.9 23.55 1
  98.2 6.95 1
  100.2 9.95 1
  106.1 205.12 7
  107.1 2946.53 99
  108.1 597.69 20
  109.1 1463.61 49
  110.1 1522.82 51
  111.1 231.22 8
  113.1 2.85 1
  114.1 5.50 1
  117.1 22.20 1
  118.9 4.20 1
  123.1 21.70 1
  124.1 151.76 5
  125.1 29850.73 999
  126.1 2337.67 78
  126.8 4.70 1
  132.1 9.80 1
  134.1 239.16 8
  135.0 2815.45 94
  136.0 237.12 8
  152.0 28.95 1
  153.1 863.07 29
  154.1 3.35 1
  161.1 4.20 1
  167.0 12.90 1
  171.1 104.90 4
  172.1 4.35 1
  173.0 8.20 1
  174.0 16.55 1
  175.1 61.05 2
  176.1 7.15 1
  180.2 4.70 1
  182.0 14.00 1
  187.1 260.36 9
  188.1 28.10 1
  189.2 17.90 1
  197.1 28.50 1
  213.1 20.20 1
  214.3 10.25 1
  217.2 8.50 1
  225.2 6.95 1
  229.1 22.75 1
  263.7 3.50 1
  265.4 12.40 1
  271.9 3.50 1
  272.5 1.70 1
  273.6 29.05 1
  274.7 2.25 1
  279.1 8.00 1
//