Spectrum FiehnHILIC001262 for Indole-3-carboxylic 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
KMAKOBLIOCQGJP-UHFFFAOYSA-N
C9H7NO2
161.047678464
O=C(O)C1=CNC=2C=CC=CC21
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

Mass Spectral Metadata

NameValue
M + 0
negative
189
HCD (NCE 20-30-40%)
1.395283
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)
0.4107303612183376
0.18693144317377058
160.0395
[M-H]-
5.639007869971947 ppm
-9.024640000063755E-4 Da