Spectrum VF-NPL-QEHF003764 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
45HCD
MX_C2_138_p04_B08_NEG_QEHF_460.raw
13
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.365497369315627
0.5860169773994688
345.1191101074219
[M-H]-
0.011078557419143703 ppm
3.823421877768851E-6 Da