Spectrum CCMSLIB00005720555 for PYRIDOXAL

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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
65-22-5
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
C8H9NO3
167.058243148
O=CC1=C(O)C(=NC=C1CO)C
RADKZDMFGJYCBB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
167.058
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.6491439686254266
0.6919279436968737
168.066
[M+H]+
1.2682398581525942 ppm
-2.131480000002739E-4 Da