Spectrum RP017902 for (-)-Epigallocatechin gallate

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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
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
WMBWREPUVVBILR-WIYYLYMNSA-N
C22H18O11
458.084911396
O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4

Mass Spectral Metadata

NameValue
RP017902
2017.10.24
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
458.08491
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
20
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
2.748 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
2.663548583958788
0.5216562921742338
459.0922
[M+H]+
1.4842247374372668 ppm
-6.813960000044972E-4 Da