Spectrum VF-NPL-QEHF027255 for Mandelic Acid, Methyl Ester

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
65HCD
NP_UC_2552_p7_H10_6.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.446914049168196
0.7778367154097199
205.0261535644531
[M+K]+
659.1384230616716 ppm
-0.13514061554687373 Da