MassBank Record: KO002819

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Dobutamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002819
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: COMPTOX DTXSID3022958
CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N
CH$LINK: KEGG C06967
CH$LINK: NIKKAJI J244.475E
CH$LINK: PUBCHEM SID:9181

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4r-1900000000-3760790cd7d468deb65b
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.2 425743.0 43.0
  58.3 198020.0 20.0
  68.9 49505.0 5.0
  71.1 400990.0 40.0
  72.2 14851.5 1.0
  77.1 24752.5 2.0
  79.0 44554.5 4.0
  81.0 148515.0 15.0
  83.2 49505.0 5.0
  85.0 59406.0 6.0
  86.0 54455.5 5.0
  91.3 2079210.0 208.0
  95.4 39604.0 4.0
  103.2 19802.0 2.0
  107.0 9980210.0 999.0
  109.4 227723.0 23.0
  119.0 1896040.0 190.0
  137.3 5544560.0 555.0
  145.2 39604.0 4.0
  197.5 19802.0 2.0
  211.1 9901.0 1.0
//