Spectrum CO000144 for Dobutamine

Rating: (*)★(*)★(*)★(*)★(*)☆

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
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
JRWZLRBJNMZMFE-UHFFFAOYSA-N
C18H23NO3
301.167793596
OC1=CC=C(C=C1)CCC(NCCC2=CC=C(O)C(O)=C2)C

Mass Spectral Metadata

NameValue
CO000144
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
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
301.16779
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
1.4728389501386066
0.6396458287773754
302.17573
[M+H]+
0.11118033879507976 ppm
-3.3596000037050544E-5 Da