MassBank of North America

Spectrum EAD000866 for 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid_major

Rating: ★★★☆☆

Originally submitted to the EAD PFP NP lib as PFP NP library

SPLASH:
splash10-0kdi-0950000000-c34610341f77951dca69
Submitter:
Fanzhou Kong

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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      Bile acids, alcohols and derivatives
      - Intermediate Parent 1
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        Hydroxy bile acids, alcohols and derivatives

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C22H34O3
total exact mass Create New Query Add to Query	346.250794948
SMILES Create New Query Add to Query	O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChI Create New Query Add to Query	InChI=1S/C22H34O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h4,13,15-19,23H,5-12H2,1-3H3,(H,24,25)
InChIKey Create New Query Add to Query	NPBNRBWMDNZEBN-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	2.280358747505709
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C22H34O3
exact mass Create New Query Add to Query	346.2507949
spectrum entropy Create New Query Add to Query	4.691821
origin Create New Query Add to Query	ead_pfp.msp
spectral entropy Create New Query Add to Query	4.609614574059905
normalized entropy Create New Query Add to Query	0.9249555440392625
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	347.2580714
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.9972120366248118 ppm
mass error Create New Query Add to Query	-6.935480000151983E-4 Da