Spectrum CCMSLIB00000578359 for HOMOGENTISATE

Rating: (*)★(*)★(*)★(*)★(*)☆

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
451-13-8
780
C8H8O4
168.042258736
O=C(O)CC1=CC(O)=CC=C1O
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
IGMNYECMUMZDDF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial standard
Q-Exactive Plus
168.042
0
IROA_PLATE_neg_6_D.mzXML
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
1.1401838892657001
0.31576012439196094
167.034
[M-H]-
5.88344887882618 ppm
-9.827360000258523E-4 Da