Spectrum FiehnHILIC000947 for 3-(3-Hydroxyphenyl)propionic 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
QVWAEZJXDYOKEH-UHFFFAOYSA-N
C9H10O3
166.06299417999998
O=C(O)CCC=1C=CC=C(O)C1
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

Mass Spectral Metadata

NameValue
M + 0
1.43095
186
negative
HCD (NCE 20-30-40%)
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)
1.0977041771032243
0.4417486577199489
165.0549
[M-H]-
4.957017331698689 ppm
-8.18179999981794E-4 Da