MassBank of North America

Spectrum EMBL-MCF_spec24636 for URIDINE

Rating: ★★★★★

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

SPLASH:
splash10-03di-1910000000-afc17394c38e5fd02915
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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  Nucleosides, nucleotides, and analogues
  - Class
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    Pyrimidine nucleosides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	244.0695361
pubchem Create New Query Add to Query	6029
InChI Create New Query Add to Query	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
InChIKey Create New Query Add to Query	DRTQHJPVMGBUCF-XVFCMESISA-N
molecular formula Create New Query Add to Query	C9H12N2O6
total exact mass Create New Query Add to Query	244.06953610399998
SMILES Create New Query Add to Query	O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	1.3097666
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_E.mzML
standard Create New Query Add to Query	286: URIDINE
curatr spec id Create New Query Add to Query	spec24636
scan number Create New Query Add to Query	560
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	2.1075860016043415
normalized entropy Create New Query Add to Query	0.5569451336988324
precursor m/z Create New Query Add to Query	243.06196332793
mass accuracy Create New Query Add to Query	1.2209893557112048 ppm
mass error Create New Query Add to Query	-2.967760700016697E-4 Da