MassBank of North America

Spectrum TY000188 for Deoxycholic acid

Rating: ★★★★☆

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

SPLASH:
splash10-000x-0008000900-ebb0e6a61bd8f06a21f7
Submitter:
Ken Tanaka

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Steroids and steroid derivatives
    - Subclass
      Create New Query
      Add to Query
      Bile acids, alcohols and derivatives
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Hydroxy bile acids, alcohols and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Steroid
InChI Create New Query Add to Query	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey Create New Query Add to Query	KXGVEGMKQFWNSR-LLQZFEROSA-N
molecular formula Create New Query Add to Query	C24H40O4
total exact mass Create New Query Add to Query	392.29265976
SMILES Create New Query Add to Query	O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

External Identifier	Value
cas Create New Query Add to Query	83-44-3

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	TY000188
date Create New Query Add to Query	2016.01.19 (Created 2010.10.14, modified 2011.05.06)
author Create New Query Add to Query	Toshimitsu HAYASHI, Ken TANAKA
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	392.29266
instrument Create New Query Add to Query	LCMS-IT-TOF
instrument type Create New Query Add to Query	LC-ESI-ITTOF
ms level Create New Query Add to Query	MS1
cdl temperature Create New Query Add to Query	200 C
interface voltage Create New Query Add to Query	-3.50 kV
scanning Create New Query Add to Query	0.1 sec/scan (m/z = 200-2000)
column Create New Query Add to Query	Waters Atlantis T3 (2.1 x 150 mm, 5 um)
column temperature Create New Query Add to Query	40 C
flow gradient Create New Query Add to Query	10 % B to 100 % B/40 min
flow rate Create New Query Add to Query	0.2 ml/min
retention time Create New Query Add to Query	17.255783 min
SOLVENT A Create New Query Add to Query	5 mM ammonium acetate
SOLVENT B Create New Query Add to Query	CH3CN
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.8087114292902629
normalized entropy Create New Query Add to Query	0.594087074832908