Spectrum FiehnHILIC002540 for 4-Pyridoxic acid

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  • Originally submitted to the Fiehn Lab HILIC 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
HXACOUQIXZGNBF-UHFFFAOYSA-N
C8H9NO4
183.05315776799998
O=C(O)C1=C(O)C(=NC=C1CO)C
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
262
35 eV
2.709383
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.5679365427977927
0.427981482024257
182.0467
[M-H]-
4.494626928147049 ppm
8.182320000003074E-4 Da