MassBank of North America

Spectrum CB000196 for Flaconitine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-000i-0100009000-047d1c6d2f537d380f46
Submitter:
Toshihiko Nogawa

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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Diterpenoids

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Alkaloids
molecular formula Create New Query Add to Query	C36H49NO12
total exact mass Create New Query Add to Query	687.325476008
SMILES Create New Query Add to Query	O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6OC(=O)C)C=7C=CC=CC7
InChI Create New Query Add to Query	InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21?,22-,23+,24?,25+,26+,27?,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
InChIKey Create New Query Add to Query	RIPYIJVYDYCPKW-GRTUOSDXSA-N

External Identifier	Value
cas Create New Query Add to Query	77181-26-1
chemspider Create New Query Add to Query	48391 10226901

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	CB000196
date Create New Query Add to Query	2018.04.04
author Create New Query Add to Query	Nogawa T, Okano A, CSRS, RIKEN
license Create New Query Add to Query	BY-CC
exact mass Create New Query Add to Query	687.7914
instrument Create New Query Add to Query	ABSciex API3200 LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.691005493694317
normalized entropy Create New Query Add to Query	0.8747478975252323
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	688.333446008
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da