Spectrum PM005329 for Gossypetin

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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
318.04
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H
YRRAGUMVDQQZIY-UHFFFAOYSA-N
C15H10O8
318.03756727999996
O=C1C(O)=C(OC=2C(O)=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3

Mass Spectral Metadata

NameValue
PM005329
Petsalo A, Jalonen J, & Tolonen A
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QqQ
Quattro II
30V
ESI
positive
Rhodiola rosea
[M+H]+
MS2
1.3862943611198906
1.0
319
[M+H]+
142.75009404376885 ppm
-0.045537279999962266 Da