Spectrum CCMSLIB00000853836 for NCGC00385680-01_C13H16O7_1-O-Benzoyl-beta-D-glucopyranose

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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
21056-52-0
n/a
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1
C13H16O7
284.089602852
O=C(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=CC2
LVFCLUMIBMHAFL-HMUNZLOLSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
284.09
1
positive
A5_RA5_01_8103.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.06967603046899
0.8438772019904229
307.079
[M+Na]+
1.2141891825821602 ppm
-3.728519999981472E-4 Da