Spectrum FiehnHILIC001074 for Arbutin

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
C12H16O7
272.089602852
OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1
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

Mass Spectral Metadata

NameValue
M + 0
negative
HCD (NCE 20-30-40%)
4.744367
795
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.9644907863196464
0.5362243019426257
271.0826
[M-H]-
1.007619080012213 ppm
2.731480000193187E-4 Da