Spectrum CCMSLIB00000579300 for Anthrone - CASMI2016 Category 1 - Challenge 11

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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/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
C14H10O
194.07316494
O=C1C=2C=CC=CC2CC=3C=CC=CC13
RJGDLRCDCYRQOQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Lysate
Orbitrap
194.073
1
f.MSV000079573/peak/CASMI 2016 peak list mgf/Challenge-Cat1-11.mgf;
MS2
GNPS-LIBRARY
CASMI, lfnothias
positive
1.11394949611919
0.37832317259790693
195.08
[M+H]+
5.817818330868453 ppm
-0.0011349399999858178 Da