Spectrum VF-NPL-QEHF004648 for Arbutin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
35HCD
MX_C2_230_p02_D03_POS_QEHF_1004.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.06380474023383
0.6586808984288633
311.0527648925781
[M+K]+
434.45349045048374 ppm
-0.13513795942185425 Da