Spectrum VF-NPL-LTQ000256 for Quinolinic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/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
35
120_6_iTree_POS_06242014_10.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0607575080355915
0.965543093752928
168.02502807617188
[M+H]+
28.564576855499627 ppm
-0.004799563828129294 Da