ACCESSION: MSBNK-Keio_Univ-KO008935
RECORD_TITLE: Dobutamine; LC-ESI-IT; MS3; m/z: 302/137; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008933

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.85/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 302/137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014l-5900000000-510f70714cc23ca18550
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.2 16.91 8
  91.1 1536.95 722
  91.7 1.75 1
  94.2 1.08 1
  106.1 5.08 2
  109.1 308.22 145
  113.1 1.83 1
  114.0 7.25 3
  118.1 1.83 1
  119.1 2126.38 999
  119.8 2.42 1
  137.1 238.64 112
  138.0 15.16 7
  159.1 12.91 6
  171.1 2.83 1
  187.1 25.33 12
  229.2 4.25 2
  250.1 1.00 1
//