Spectrum VF-NPL-QEHF027251 for Mandelic Acid, Methyl Ester

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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/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
C9H10O3
166.06299417999998
O=C(OC)C(O)C=1C=CC=CC1
ITATYELQCJRCCK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2552_p7_H10_4.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.189523349617224
0.7856261528187323
189.0522155761719
[M+Na]+
2.901864050591128 ppm
-5.486038280650973E-4 Da