MassBank of North America

Spectrum EMBL-MCF_spec17874 for OROTATE

Rating: ★★★★★

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

SPLASH:
splash10-03di-0900000000-d348ecdd7adad9cc7188
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
      - Intermediate Parent 1
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        Pyrimidinecarboxylic acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	156.01710661
pubchem Create New Query Add to Query	967
InChI Create New Query Add to Query	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChIKey Create New Query Add to Query	PXQPEWDEAKTCGB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H4N2O4
total exact mass Create New Query Add to Query	156.017106608
SMILES Create New Query Add to Query	O=C(O)C=1N=C(O)N=C(O)C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_D.mzML
standard Create New Query Add to Query	274: OROTATE
retention time Create New Query Add to Query	5.3886953
curatr spec id Create New Query Add to Query	spec17874
scan number Create New Query Add to Query	2282
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	0.2860898897336759
normalized entropy Create New Query Add to Query	0.10097717855729517
precursor m/z Create New Query Add to Query	155.008520759454
mass accuracy Create New Query Add to Query	8.45017125250454 ppm
mass error Create New Query Add to Query	-0.0013098485460147913 Da