Spectrum VF-NPL-QEHF003641 for epicatechin gallate

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
LSHVYAFMTMFKBA-TZIWHRDSSA-N
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
442.089996776
O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4

Mass Spectral Metadata

NameValue
45HCD
MX_C2_126_p19_E09_POS_QEHF_366.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.025572849400679
0.6810541948621094
460.1238098144531
[M+NH4]+
10.360171426126925 ppm
-0.004766961546920356 Da