Spectrum PR040006 for 3,3',4',5,7-pentahydroxy flavylium

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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
Natural Product
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
VEVZSMAEJFVWIL-UHFFFAOYSA-O
[C15H11O6]+
287.0550144920907
OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(O)C3

Mass Spectral Metadata

NameValue
CC BY-SA
PR040006
2016.01.19 (Created 2007.10.17, modified 2011.05.06)
Matsuda F, Plant Science Center, RIKEN.
287.05556
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 eV
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
287.1
[M]+
MassLynx 4.1
positive
1.6529937314134
0.542940236186745