MassBank of North America

Spectrum EMBL-MCF_spec26116 for URACIL

Rating: ★★★★★

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

SPLASH:
splash10-03xr-6900000000-52525b69fba57ad65328
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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    Diazines
    - Subclass
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      Pyrimidines and pyrimidine derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	112.02727737
pubchem Create New Query Add to Query	1174
InChI Create New Query Add to Query	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey Create New Query Add to Query	ISAKRJDGNUQOIC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H4N2O2
total exact mass Create New Query Add to Query	112.027277368
SMILES Create New Query Add to Query	OC1=NC=CC(O)=N1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_F
standard Create New Query Add to Query	293: URACIL
retention time Create New Query Add to Query	1.2172954
scan number Create New Query Add to Query	518
curatr spec id Create New Query Add to Query	spec26116
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	1.0883711157911538
normalized entropy Create New Query Add to Query	0.5233958704662285
precursor m/z Create New Query Add to Query	111.018596766569
mass accuracy Create New Query Add to Query	12.651947258390855 ppm
mass error Create New Query Add to Query	-0.0014046014309911925 Da