MassBank Record: KO002816

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Dobutamine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002816
RECORD_TITLE: Dobutamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0009000000-72fe7c46458e5a5d842b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  68.0 123762.0 3.0
  71.1 74257.5 2.0
  84.9 99010.0 3.0
  86.2 217822.0 6.0
  103.8 39604.0 1.0
  113.4 34653.5 1.0
  119.0 54455.5 1.0
  127.2 475248.0 13.0
  137.0 44554.5 1.0
  141.0 64356.5 2.0
  153.7 242574.0 6.0
  155.0 19802.0 1.0
  156.0 44554.5 1.0
  164.4 14851.5 1.0
  168.2 69307.0 2.0
  181.3 44554.5 1.0
  187.4 39604.0 1.0
  192.5 24752.5 1.0
  202.3 24752.5 1.0
  205.0 29703.0 1.0
  206.1 19802.0 1.0
  214.9 9901.0 1.0
  217.1 24752.5 1.0
  220.2 19802.0 1.0
  225.6 14851.5 1.0
  236.4 44554.5 1.0
  238.5 34653.5 1.0
  241.2 39604.0 1.0
  242.1 242574.0 6.0
  249.0 29703.0 1.0
  252.3 19802.0 1.0
  253.1 19802.0 1.0
  259.2 14851.5 1.0
  259.9 24752.5 1.0
  267.1 44554.5 1.0
  270.1 59406.0 2.0
  285.6 2871290.0 76.0
  302.6 3.77971E7 999.0
//