MassBank of North America

Spectrum NGA05083 for Periplocin

Rating: ★★★☆☆

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

SPLASH:
splash10-0002-0700039200-8e9001984efddc63df02
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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    Steroids and steroid derivatives
    - Subclass
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      Steroid lactones
      - Intermediate Parent 1
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        Cardenolides and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Terpenoids
InChI Create New Query Add to Query	InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20?,21?,22?,23?,24+,25-,27+,28-,29+,30-,31?,32?,33-,34-,35?,36?/m1/s1
InChIKey Create New Query Add to Query	KWBPKUMWVXUSCA-YCUSOVAHSA-N
molecular formula Create New Query Add to Query	C36H56O13
total exact mass Create New Query Add to Query	696.3720918519999
SMILES Create New Query Add to Query	O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6)CCC5(C)C4CCC23C

External Identifier	Value
cas Create New Query Add to Query	13137-64-9
chemspider Create New Query Add to Query	23975 16739442

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	NGA05083
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	696.8399
instrument Create New Query Add to Query	Agilent 6410 Triple Quadrupole LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	4.0102837725859315
normalized entropy Create New Query Add to Query	0.8847646430362286
precursor type Create New Query Add to Query	[M+HCOO]-