Spectrum VF-NPL-LTQ000108 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
35
120_21_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
196.97345877982474
M-H
365.9814912212734 ppm
-0.0720886401752523 Da