Spectrum FiehnHILIC001063 for alpha-Hydroxyhippuric 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
GCWCVCCEIQXUQU-UHFFFAOYSA-N
C9H9NO4
195.05315776799998
O=C(O)C(O)N=C(O)C=1C=CC=CC1
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)

Mass Spectral Metadata

NameValue
M + 0
1070
6.43325
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)
0.23127507868836672
0.11121980303497049
194.0453
[M-H]-
2.99810405090628 ppm
-5.817679999893244E-4 Da