MassBank of North America

Spectrum EMBL-MCF_spec208924 for Cytidine

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-1900000000-a28f76c7290f79161f72
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
pubchem Create New Query Add to Query	6175
monoisotopic mass Create New Query Add to Query	243.08552052
InChI Create New Query Add to Query	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
InChIKey Create New Query Add to Query	UHDGCWIWMRVCDJ-XVFCMESISA-N
molecular formula Create New Query Add to Query	C9H13N3O5
total exact mass Create New Query Add to Query	243.08552051599997
SMILES Create New Query Add to Query	N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_1.mzML
standard Create New Query Add to Query	243: Cytidine
retention time Create New Query Add to Query	1.9563304
curatr spec id Create New Query Add to Query	spec208924
scan number Create New Query Add to Query	878
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	1.3173758658272376
normalized entropy Create New Query Add to Query	0.39534664268189573
precursor m/z Create New Query Add to Query	242.078079703138
mass accuracy Create New Query Add to Query	0.680825220458255 ppm
mass error Create New Query Add to Query	-1.6481286198199996E-4 Da