MassBank of North America

Spectrum EMBL-MCF_spec139950 for GLYCOCHOLATE

Rating: ★★★★★

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

SPLASH:
splash10-092i-2895200000-256d3a513e290e0fc5a4
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

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	10140
monoisotopic mass Create New Query Add to Query	465.3090381
InChI Create New Query Add to Query	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey Create New Query Add to Query	RFDAIACWWDREDC-FRVQLJSFSA-N
molecular formula Create New Query Add to Query	C26H43NO6
total exact mass Create New Query Add to Query	465.309038096
SMILES Create New Query Add to Query	O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_5_D.mzML
standard Create New Query Add to Query	650: GLYCOCHOLATE
retention time Create New Query Add to Query	5.1747529
curatr spec id Create New Query Add to Query	spec139950
scan number Create New Query Add to Query	1721
collision energy Create New Query Add to Query	35.0 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	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	4.274102807325314
normalized entropy Create New Query Add to Query	0.7847088111057108
precursor m/z Create New Query Add to Query	466.315302910604
mass accuracy Create New Query Add to Query	3.656721933370931 ppm
mass error Create New Query Add to Query	-0.001705185396019715 Da