ACCESSION: MSBNK-Keio_Univ-KO008933
RECORD_TITLE: Dobutamine; LC-ESI-IT; MS2; m/z: 302; [M+H]+
DATE: 2011.05.10 (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 D185

CH$NAME: Dobutamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₃NO₃
CH$EXACT_MASS: 301.16779
CH$SMILES: CC(NCCc(c2)cc(O)c(O)c2)CCc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
CH$LINK: CAS 34368-04-2
CH$LINK: KEGG C06967
CH$LINK: PUBCHEM 9181
CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3022958

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 0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-05n0-0900000000-b4956c2ea5a7aa86eb32
PK$ANNOTATION: m/z struct. num formula mass
  107.1 1 1 C7H7O 107.04969
  137.1 1 1 C8H9O2 137.06025
  149.1 1 1 C10H13O 149.09664
  154.1 1 1 C8H12NO2 154.0868
  166.1 1 1 C10H16NO 166.12319
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  88.2 895.89 1
  89.1 124.54 1
  91.1 67530.40 90
  91.8 84.88 1
  94.1 168.25 1
  100.2 174.57 1
  107.1 388476.97 518
  108.0 201.67 1
  109.1 6531.41 9
  110.9 176.92 1
  113.1 140.86 1
  119.1 55862.40 75
  121.1 1167.00 2
  123.3 553.72 1
  124.0 1819.29 2
  124.9 117.42 1
  133.1 1138.60 2
  135.1 299.63 1
  137.1 749030.12 999
  138.0 609.07 1
  138.8 131.01 1
  143.7 58.20 1
  147.9 55.76 1
  149.1 43423.50 58
  151.0 327.94 1
  152.1 881.98 1
  153.3 804.73 1
  154.1 81803.99 109
  154.7 199.65 1
  155.6 87.37 1
  156.3 117.81 1
  163.1 83.71 1
  165.1 2048.79 3
  166.1 527835.78 704
  166.7 44.69 1
  169.1 84.69 1
  173.1 114.15 1
  175.1 1988.91 3
  178.1 11773.26 16
  180.2 123.03 1
  181.1 126.93 1
  187.1 72.95 1
  189.1 59.81 1
  191.1 480.93 1
  194.1 289.14 1
  196.1 117.13 1
  196.9 709.00 1
  203.1 267.93 1
  206.9 62.08 1
  215.0 215.75 1
  225.0 1115.79 1
  228.9 56.95 1
  243.1 6033.45 8
  245.1 118.01 1
  250.1 54.83 1
  260.2 543.29 1
  270.1 457.91 1
  284.1 27.90 1
  285.1 198.16 1
  302.2 21715.01 29
  318.8 199.81 1
  331.1 138.20 1
//