Spectrum VF-NPL-LTQ001764 for aucubin

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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
InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
C15H22O9
346.126382284
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12
RJWJHRPNHPHBRN-FKVJWERZSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_138_p04_B08_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.1526066190701547
0.5542866178094357
385.1304343349962
M+Na
41581.45039523563 ppm
16.0142820509962 Da