MassBank of North America

Spectrum VF-NPL-LTQ001748 for epicatechin gallate

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-000i-0090000000-bf527aae4a610849ff49
Submitter:
Arpana Vaniya

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.

Kingdom
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Organic compounds
- Superclass
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  Phenylpropanoids and polyketides
  - Class
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    Flavonoids
    - Subclass
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      Flavans
      - Intermediate Parent 1
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        Flavan-3-ols
        Intermediate Parent 2
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        Catechins

Compound Metadata

Name	Value
InChI Create New Query Add to Query	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
molecular formula Create New Query Add to Query	C22H18O10
total exact mass Create New Query Add to Query	442.089996776
SMILES Create New Query Add to Query	O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4
InChIKey Create New Query Add to Query	LSHVYAFMTMFKBA-TZIWHRDSSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C2_126_p19_E09_NEG_iTree_08.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.7976065491504093
normalized entropy Create New Query Add to Query	0.4098886834716524
precursor m/z Create New Query Add to Query	441.1408233642578
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	131.70984225553204 ppm
mass error Create New Query Add to Query	0.05810258825778192 Da