MassBank of North America

Spectrum EMBL-MCF_spec2146 for Hyodeoxycholic acid

Rating: ★★★★★

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

SPLASH:
splash10-0006-0009000000-fb7236c4ab7308496984
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	STD_MIX_80_98_NEG.mzML
standard Create New Query Add to Query	83: Hyodeoxycholic acid
retention time Create New Query Add to Query	1.7116657
curatr spec id Create New Query Add to Query	spec2146
scan number Create New Query Add to Query	1015
collision energy Create New Query Add to Query	30.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	30.0
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	negative
spectral entropy Create New Query Add to Query	1.0052254700174934
normalized entropy Create New Query Add to Query	0.35480048550750715
precursor m/z Create New Query Add to Query	391.284571546871
mass accuracy Create New Query Add to Query	2.075760681757065 ppm
mass error Create New Query Add to Query	-8.12213128995154E-4 Da