Spectrum CCMSLIB00005464143 for "3,4 DIHYDROXYMANDELATE"

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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
775-01-9
InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
C8H8O5
184.03717335599998
O=C(O)C(O)C1=CC=C(O)C(O)=C1
RGHMISIYKIHAJW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
184.037
-1
MSV000084479/peak/mzXML/GNPS00005_H4_n.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
negative
1.2214143027104771
0.338255903972088
183.03
[M-H]-
0.5608042397908669 ppm
1.0264400000892238E-4 Da