Spectrum CCMSLIB00004751376 for Emodin

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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
C15H10O5
270.05282342
O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
RHMXXJGYXNZAPX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
270.053
1
NEG_193_Emodin.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
2.4210024680976816
0.329106900325393
269.045
[M-H]-
2.0346782135899875 ppm
-5.474199999753182E-4 Da