MassBank of North America

Spectrum VF-NPL-QTOF007555 for echinacoside

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-03di-5977766500-8114bffa1bb378dc508e
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic oxygen compounds
  - Class
    Create New Query
    Add to Query
    Organooxygen compounds
    - Subclass
      Create New Query
      Add to Query
      Carbohydrates and carbohydrate conjugates

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	FSBUXLDOLNLABB-ISAKITKMSA-N
molecular formula Create New Query Add to Query	C35H46O20
total exact mass Create New Query Add to Query	786.258243872
SMILES Create New Query Add to Query	O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5
InChI Create New Query Add to Query	InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent 6530 Q-TOF
author Create New Query Add to Query	Arpana Vaniya and Alberto Valdes Tabernero
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	40 V
compound id Create New Query Add to Query	MX_C3_83
spectral entropy Create New Query Add to Query	8.600869524477929
normalized entropy Create New Query Add to Query	0.9847848256691166
precursor m/z Create New Query Add to Query	787.2655
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	0.9067741441809936 ppm
mass error Create New Query Add to Query	-7.138720000057219E-4 Da