Spectrum PM000414 for Prunin

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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
434.12
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
DLIKSSGEMUFQOK-SFTVRKLSSA-N
C21H22O10
434.121296904
O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1

Mass Spectral Metadata

NameValue
PM000414
Sanchez-Rabaneda F, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/NH3CN/HCOOH
QqQ
API 3000
-20
ESI
negative
Theobroma cacao
[M-H]-
MS2
0.6774944044487072
0.9774178175281716
433
[M-H]-
263.3277228638074 ppm
-0.11402090400002862 Da