Spectrum CCMSLIB00005464257 for QUINOLINATE

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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
89-00-9
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
C7H5NO4
167.02185764
O=C(O)C1=NC=CC=C1C(=O)O
GJAWHXHKYYXBSV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
167.022
1
MSV000084479/peak/mzXML/GNPS00005_C6_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.2378241373273373
0.6516693289958987
168.029
[M+H]+
4.925578322857023 ppm
-8.276400000113426E-4 Da