Spectrum VF-NPL-QEHF004652 for Arbutin

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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/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
C12H16O7
272.089602852
OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
BJRNKVDFDLYUGJ-RMPHRYRLSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_230_p02_D03_POS_QEHF_1006.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.948843156120376
0.7221652751062506
290.1234130859375
[M+NH4]+
16.440472734601922 ppm
-0.004769766062509007 Da