Spectrum CCMSLIB00000847945 for NCGC00380412-01!4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one

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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
n/a
n/a
InChI=1S/C11H12O6/c1-4(12)9-7-5(11(15)17-9)3-6(13)10(16-2)8(7)14/h3-4,9,12-14H,1-2H3
C11H12O6
240.06338810399998
O=C1OC(C2=C(O)C(OC)=C(O)C=C12)C(O)C
BYTQIIPUIDTMNL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
240.063
1
positive
A7_RA7_01_2890.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.244101681913413
0.8918281353251657
241.07
[M+H]+
5.633649977146015 ppm
-0.0013581039999905897 Da