Spectrum FiehnHILIC002516 for 3-Phenyllactic acid

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  • 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
VOXXWSYKYCBWHO-QMMMGPOBSA-N
C9H10O3
166.06299417999998
O=C(O)C(O)CC=1C=CC=CC1
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
165
15 eV
negative
35 eV
1.941017
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.7297067649402005
0.6743629303667992
165.0555
[M-H]-
1.321858405144317 ppm
-2.181799999902978E-4 Da