Spectrum MoNA024296 for PYRIDOXINE

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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/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
LXNHXLLTXMVWPM-UHFFFAOYSA-N
C8H11NO3
169.07389321199997
OC=1C(=NC=C(C1CO)CO)C

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C8H11NO3
169.0
169.07388999999998
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
2.1906631208897163
0.5173849827611005
168.06659
[M-H]-
0.16191201351800544 ppm
-2.7211999992005076E-5 Da