Spectrum FiehnHILIC001315 for Mandelic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
IWYDHOAUDWTVEP-ZETCQYMHSA-N
C8H8O3
152.04734411599998
O=C(O)C(O)C=1C=CC=CC1
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
384
negative
HCD (NCE 20-30-40%)
2.568933
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.9884797547248585
0.551681055242714
151.0391
[M-H]-
6.409704506950114 ppm
-9.68115999995689E-4 Da