Spectrum CO000231 for Hydroxyphenethylamine

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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/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
DZGWFCGJZKJUFP-UHFFFAOYSA-N
C8H11NO
137.084063972
OC1=CC=C(C=C1)CCN

Mass Spectral Metadata

NameValue
CO000231
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
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
137.08406
Micromass Q-TOF II
LC-ESI-QTOF
MS2
10 eV
ESI
positive
0.23678596595229612
0.34160993883148055
138.092
[M+H]+
0.24600990631532452 ppm
-3.3971999982895795E-5 Da