Spectrum VF-NPL-QTOF009441 for PYRIDOXINE

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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
LXNHXLLTXMVWPM-UHFFFAOYSA-N
C8H11NO3
169.073893212
OC=1C(=NC=C(C1CO)CO)C
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
NP_UC_2773
0.5165 minutes
1.970233993094368
0.6816541808893317
168.0665
[M-H]-
0.6974144164397564 ppm
-1.172120000205723E-4 Da