MassBank of North America

Spectrum EMBL-MCF_spec218008 for Hyodeoxycholic acid

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-0002-2900000000-9982ce4a71b8a947082a
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	392.29265976
pubchem Create New Query Add to Query	9963687
InChI Create New Query Add to Query	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/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	DGABKXLVXPYZII-CDONHWFASA-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)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Lipid_std82_123_mix_vendor_100xDil.mzML
standard Create New Query Add to Query	83: Hyodeoxycholic acid
retention time Create New Query Add to Query	13.949219
curatr spec id Create New Query Add to Query	spec218008
scan number Create New Query Add to Query	8816
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Ascentis C18 (10cmx 2.1mm; 2.7uM)
method id Create New Query Add to Query	LIP_AI
mobile phase Create New Query Add to Query	10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.0856702970354006
normalized entropy Create New Query Add to Query	0.3512311181154615
precursor m/z Create New Query Add to Query	391.283601793766
mass accuracy Create New Query Add to Query	4.554155159604028 ppm
mass error Create New Query Add to Query	-0.0017819662339775277 Da