Spectrum CCMSLIB00000578085 for PYRIDOXAL

Rating: (*)★(*)★(*)★(*)★(*)☆

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
65-22-5
1050
C8H9NO3
167.05824314799997
O=CC1=C(O)C(=NC=C1CO)C
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
RADKZDMFGJYCBB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
167.058
0
LC-ESI
Commercial standard
Q-Exactive Plus
IROA_PLATE_pos_6_D.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.9944613887617374
0.2568870451210468
168.07
[M+H]+
22.531397632051082 ppm
0.0037868520000188255 Da