Spectrum CO000329 for Oxycodone

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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/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
BRUQQQPBMZOVGD-UHFFFAOYSA-N
C18H21NO4
315.147058152
O=C1CCC2(O)C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3

Mass Spectral Metadata

NameValue
CO000329
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
315.14706
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
4.094106336339732
0.855167289324789
316.155
[M+H]+
0.08904493057882513 ppm
-2.815200002714846E-5 Da