Spectrum VF-NPL-LTQ006511 for Epicatechin Monogallate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
C22H18O10
442.08999677599996
O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4
LSHVYAFMTMFKBA-TZIWHRDSSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_126_p4_G08_NEG_iTree_10.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6773970238146441
0.9772773269703301
441.1469472249349
M-H
145.5896937266007 ppm
0.06422644893490315 Da