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MassBank Record: CO000144

Dobutamine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000144
RECORD_TITLE: Dobutamine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Dobutamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H23NO3
CH$EXACT_MASS: 301.16779
CH$SMILES: [H]Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])N([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c(O[H])c(O[H])c([H])1
CH$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$LINK: PUBCHEM CID:36811
CH$LINK: INCHIKEY JRWZLRBJNMZMFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3022958

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 302.17573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4l-3900000000-84358b5b309fe282e24e
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 194.014 19
  77.0392 457.311 46
  79.0552 298.332 30
  81.0718 124.239 12
  91.0554 5163.886 516
  95.0497 133.66 13
  107.0502 10000 999
  109.0658 178.901 18
  119.0503 2499.509 250
  137.0607 2207.066 220
//

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