Spectrum PR100907 for Peonidin

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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
Anthocyanidin
InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
XFDQJKDGGOEYPI-UHFFFAOYSA-O
[C16H13O6]+
301.0706645560907
OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=CC(O)=C(OC)C3

Mass Spectral Metadata

NameValue
PR100907
LC-ESI-QTOF
2016.01.19 (Created 2010.06.21, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
301.07121
UPLC Q-Tof Premier, Waters
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
C16H13O6.Cl
336.72
negative
1.9207298203947074
0.8741618131375913
299.05559
[M-2H]-