MassBank of North America

Spectrum EMBL-MCF_spec96250 for NICOTINAMIDE

Rating: ★★★★★

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

SPLASH:
splash10-00di-0900000000-d923597b52891b6ff825
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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  Organoheterocyclic compounds
  - Class
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    Pyridines and derivatives
    - Subclass
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      Pyridinecarboxylic acids and derivatives
      - Intermediate Parent 1
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        Pyridinecarboxamides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	122.04801281
pubchem Create New Query Add to Query	936
InChI Create New Query Add to Query	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey Create New Query Add to Query	DFPAKSUCGFBDDF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H6N2O
total exact mass Create New Query Add to Query	122.048012812
SMILES Create New Query Add to Query	N=C(O)C=1C=NC=CC1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_1_E.mzML
standard Create New Query Add to Query	289: NICOTINAMIDE
retention time Create New Query Add to Query	1.1864787
curatr spec id Create New Query Add to Query	spec96250
scan number Create New Query Add to Query	398
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	0.4034223499854642
normalized entropy Create New Query Add to Query	0.12866308218205944
precursor m/z Create New Query Add to Query	123.055341056933
mass accuracy Create New Query Add to Query	5.215174420562489 ppm
mass error Create New Query Add to Query	-6.4175506699371E-4 Da