Spectrum FiehnHILIC000400 for Glycitein

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
DXYUAIFZCFRPTH-UHFFFAOYSA-N
C16H12O5
284.068473484
O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Mass Spectral Metadata

NameValue
157
M + 0
1.318183
positive
HCD (NCE 20-30-40%)
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)
0.44096683228860456
0.17192028801887063
285.0755
[M+H]+
3.3095934235105835 ppm
-9.434840000039912E-4 Da