Spectrum CCMSLIB00000578366 for 5-HYDROXYINDOLEACETATE

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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
54-16-0
1826
C10H9NO3
191.058243148
O=C(O)CC1=CNC=2C=CC(O)=CC21
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
DUUGKQCEGZLZNO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial standard
Q-Exactive Plus
191.058
0
IROA_PLATE_neg_6_E.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
2.088511837949382
0.558773795236774
190.05
[M-H]-
5.088913443835104 ppm
-9.671480000008614E-4 Da