MassBank of North America

Spectrum VF-NPL-LTQ007471 for Lithocholic Acid

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-0a4i-0009000000-69c72ba94890b5f3cfb1
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/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
molecular formula Create New Query Add to Query	C24H40O3
total exact mass Create New Query Add to Query	376.29774513999996
SMILES Create New Query Add to Query	O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChIKey Create New Query Add to Query	SMEROWZSTRWXGI-HVATVPOCSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_UC_2169_p03_A03_NEG_iTree_02.raw
ionization mode Create New Query Add to Query	negative
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	0.9549062640162899
normalized entropy Create New Query Add to Query	0.8691931392593102
precursor m/z Create New Query Add to Query	375.34011016845704
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	132.2561248111608 ppm
mass error Create New Query Add to Query	0.0496410284570743 Da