MassBank of North America

Spectrum EMBL-MCF_spec81653 for DETHIOBIOTIN

Rating: ★★★★★

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

SPLASH:
splash10-03di-0490000000-fc176967e7bc4a7cb03d
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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    Fatty Acyls
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      Fatty acids and conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	214.13174244
pubchem Create New Query Add to Query	445027
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_6_A.mzML
standard Create New Query Add to Query	705: DETHIOBIOTIN
retention time Create New Query Add to Query	4.9543153
curatr spec id Create New Query Add to Query	spec81653
scan number Create New Query Add to Query	2134
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	negative
spectral entropy Create New Query Add to Query	1.783764602293521
normalized entropy Create New Query Add to Query	0.5612757673453969
precursor m/z Create New Query Add to Query	213.123870160913
mass accuracy Create New Query Add to Query	2.797786501066384 ppm
mass error Create New Query Add to Query	-5.96275086991227E-4 Da