MassBank of North America

Spectrum KO009105 for Desthiobiotin

Rating: ★★★★☆

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

SPLASH:
splash10-000j-5900000000-8ad8423e2b359b500863
Submitter:
Yuji Kakazu

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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    Fatty Acyls
    - Subclass
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      Fatty acids and conjugates

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKey Create New Query Add to Query	AUTOLBMXDDTRRT-JGVFFNPUSA-N
molecular formula Create New Query Add to Query	C10H18N2O3
total exact mass Create New Query Add to Query	214.13174243599997
SMILES Create New Query Add to Query	O=C(O)CCCCCC1NC(O)=NC1C

External Identifier	Value
cas Create New Query Add to Query	533-48-2
chebi Create New Query Add to Query	16691
kegg Create New Query Add to Query	C01909
pubchem sid Create New Query Add to Query	5017

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009105
date Create New Query Add to Query	2012.10.22 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	214.13174
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS4
collision energy Create New Query Add to Query	0.70/0.70/0.60
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	215/197/179
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	2.4884585783332005
normalized entropy Create New Query Add to Query	0.7116983259974731
precursor m/z Create New Query Add to Query	179.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	201897.83483798866 ppm
mass error Create New Query Add to Query	-36.13971243599997 Da