Spectrum MoNA024206 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
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
GJAWHXHKYYXBSV-UHFFFAOYSA-N
C7H5NO4
167.02185764
O=C(O)C1=NC=CC=C1C(=O)O

Mass Spectral Metadata

NameValue
Flow Injection
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
ESI
MS2
HCD (NCE 40%)
C7H5NO4
167.0
167.02186
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.0398687370471302
0.46821323576886986
168.02916
[M+H]+
3.97335795773424 ppm
-6.676400000173999E-4 Da