Spectrum VF-NPL-LTQ000423 for Ethyl β-D-glucuronide

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C8H14O7
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
222.07395278799999
O=C(O)C1OC(OCC)C(O)C(O)C1O
IWJBVMJWSPZNJH-UQGZVRACSA-N

Mass Spectral Metadata

NameValue
35
EXPO_A1_NEG_iTree_01.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.146474728471136
0.8270067026349145
221.093990619366
M-H
123.53945618098962 ppm
0.027313831366001295 Da