MassBank of North America

Spectrum EMBL-MCF_spec393984 for URIDINE-5-MONOPHOSPHATE

Rating: ★★★★★

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

SPLASH:
splash10-004j-9211000000-2064e7252b6bef2501e7
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 nucleotides
    - Subclass
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      Pyrimidine ribonucleotides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	324.035867
pubchem Create New Query Add to Query	6030
InChI Create New Query Add to Query	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey Create New Query Add to Query	DJJCXFVJDGTHFX-XVFCMESISA-N
molecular formula Create New Query Add to Query	C9H13N2O9P
total exact mass Create New Query Add to Query	324.03586662600003
SMILES Create New Query Add to Query	O=C1N=C(O)C=CN1C2OC(COP(=O)(O)O)C(O)C2O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Std_Mix_marco_Phosp_Meta_Conc_220517_Neg.mzML
standard Create New Query Add to Query	54: URIDINE-5-MONOPHOSPHATE
retention time Create New Query Add to Query	5.995782
curatr spec id Create New Query Add to Query	spec393984
scan number Create New Query Add to Query	4353
collision energy Create New Query Add to Query	30.0 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	30.0
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	1.853501164903911
normalized entropy Create New Query Add to Query	0.5623764889646927
precursor m/z Create New Query Add to Query	323.028214086745
mass accuracy Create New Query Add to Query	1.1656543875654655 ppm
mass error Create New Query Add to Query	-3.7653925505765073E-4 Da