ACCESSION: MSBNK-Keio_Univ-KO008934
RECORD_TITLE: Dobutamine; LC-ESI-IT; MS3; m/z: 302/166; [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 0.85/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 302/166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-281bd5ab66669fe32fe4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.1 3.31 1
  90.9 1.92 1
  107.1 5972.81 999
  108.2 47.92 8
  116.9 5.31 1
  119.0 1.38 1
  123.3 3.85 1
  124.1 106.68 18
  125.0 2.08 1
  136.9 7.15 1
  148.0 2.77 1
  149.1 1389.60 232
  150.1 17.46 3
  166.1 14.77 2
  167.1 133.07 22
  187.0 8.46 1
  335.6 2.46 1
  336.3 2.23 1
  347.4 2.92 1
//