Spectrum CCMSLIB00005463598 for 3-METHOXY-4-HYDROXYMANDELATE

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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
55-10-7
na
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
C9H10O5
198.05282341999998
O=C(O)C(O)C1=CC=C(O)C(OC)=C1
CGQCWMIAEPEHNQ-QMMMGPOBSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
198.053
1
MSV000084072/peak/positive/GNPS00001_C7_p.mzXML
MS2
GNPS-MSMLS
mpanitchpakdi, Dorrestein, Fernando Vargas
positive
2.7181596094296596
0.6694243959020307
181.049
[M-H2O+H]+
19.589061524967427 ppm
0.0035465800000338277 Da