Spectrum MoNA002630 for Glycitein

Rating: (*)★(*)★(*)★(*)★(*)★

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/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
DXYUAIFZCFRPTH-UHFFFAOYSA-N
C16H12O5
284.068473484
O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3

Mass Spectral Metadata

NameValue
Q Exactive Orbitrap Thermo Scientific
LC-ESI-HRMS-FT
HCD (NCE 20-30-40%)
4.88 min
Kinetex F5 100A column (50 x 2.1 mm, 2.6µm) (guard column: AJ0-9322)
120-1700
West Coast Metabolomics Center, UC Davis
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
negative
1.2305712706821892
0.49521830962429725
283.0613
[M-H]-
0.36216890131838336 ppm
1.0251600002675332E-4 Da