Spectrum VF-NPL-QEHF000250 for DL-4-Hydroxy-3-methoxymandelic acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/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)
C9H10O5
198.05282341999998
O=C(O)C(O)C1=CC=C(O)C(OC)=C1
CGQCWMIAEPEHNQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
8
35HCD
120_21_NEG_QEHF_86.raw
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.2299068826377877
0.248528299994729
197.0455017089844
[M-H]-
0.2319820305023915 ppm
-4.5711015587812653E-5 Da