Spectrum CCMSLIB00000081752 for Alternariol

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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
641-38-3
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
C14H10O5
258.05282342
O=C1OC2=CC(O)=CC(=C2C=3C=C(O)C=C(O)C13)C
CEBXXEKPIIDJHL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
DI-ESI
Isolated
qTof
258.053
1
gnps_Alternariol_pos_MplusH.mgf
GNPS-LIBRARY
rsilva, Monica Pupo, Norberto Lopes
positive
0.6177606316795068
0.891240199780458
259.066
[M+H]+
20.097504110891823 ppm
0.0052065799999923 Da