MassBank of North America

Spectrum VF-NPL-LTQ006797 for 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0fl0-0693000000-3cff7bdf767da24603c7
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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  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
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)/t13?,15-,16?,17+,18?,19?,21-,22+/m0/s1
molecular formula Create New Query Add to Query	C22H34O3
total exact mass Create New Query Add to Query	346.25079494799996
SMILES Create New Query Add to Query	O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
InChIKey Create New Query Add to Query	NPBNRBWMDNZEBN-YTEKVJICSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C2_416_p1_B10_POS_iTree_08.raw
ionization mode Create New Query Add to Query	positive
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	2.0042366832640615
normalized entropy Create New Query Add to Query	0.9638341079042686
precursor m/z Create New Query Add to Query	385.2800048828125
precursor type Create New Query Add to Query	M+K
mass accuracy Create New Query Add to Query	179.32429482940816 ppm
mass error Create New Query Add to Query	-0.06909006518748129 Da