MassBank of North America

Spectrum EMBL-MCF_spec98587 for URIDINE-5-MONOPHOSPHATE

Rating: ★★★★★

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

SPLASH:
splash10-0002-9201000000-6caaa3b449edf0a65d2e
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
pubchem Create New Query Add to Query	6030
monoisotopic mass Create New Query Add to Query	324.035867
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	IROA_PLATE_pos_1_E.mzML
standard Create New Query Add to Query	281: URIDINE-5-MONOPHOSPHATE
retention time Create New Query Add to Query	8.9654278
curatr spec id Create New Query Add to Query	spec98587
scan number Create New Query Add to Query	3040
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	1.8957759374954068
normalized entropy Create New Query Add to Query	0.40734681751881285
precursor m/z Create New Query Add to Query	325.043040747114
mass accuracy Create New Query Add to Query	2.4485338440364464 ppm
mass error Create New Query Add to Query	-7.958788860378263E-4 Da