Spectrum PM013603 for Glycitein

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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
284.07
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
PM013603
Cavaliere C, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QqQ
QTRAP
27%
ESI
positive
Glycine max
[M+H]+
MS2
2.5649493574615376
1.0000000000000004
285
[M+H]+
268.2227508771256 ppm
-0.0764434839999808 Da