Spectrum CCMSLIB00005719013 for Orsellinic acid

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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
InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
C8H8O4
168.042258736
O=C(O)C=1C(O)=CC(O)=CC1C
AMKYESDOVDKZKV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
168.042
1
NEG_140_Orsellinic_acid_mH_@93.773_merged.mzXML
MS2
LDB_POSITIVE
Damien OLIVIER, David RONDEAU Thomas DELHAYE, mpanitchpakdi
negative
1.8911800544254933
0.27211785835730373
167.034
[M-H]-
5.88344887882618 ppm
-9.827360000258523E-4 Da