MassBank of North America

Spectrum EMBL-MCF_spec104381 for DEOXYCYTIDINE

Rating: ★★★★★

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

SPLASH:
splash10-001i-0910000000-b8f34dfad4057d627824
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
    - Subclass
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      Pyrimidine 2'-deoxyribonucleosides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	227.0906059
pubchem Create New Query Add to Query	13711
InChI Create New Query Add to Query	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
InChIKey Create New Query Add to Query	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
molecular formula Create New Query Add to Query	C9H13N3O4
total exact mass Create New Query Add to Query	227.090605896
SMILES Create New Query Add to Query	N=C1N=C(O)N(C=C1)C2OC(CO)C(O)C2

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_2_A.mzML
standard Create New Query Add to Query	329: DEOXYCYTIDINE
retention time Create New Query Add to Query	1.544668
curatr spec id Create New Query Add to Query	spec104381
scan number Create New Query Add to Query	520
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	1.0276093721210524
normalized entropy Create New Query Add to Query	0.2480270230111609
precursor m/z Create New Query Add to Query	250.079144621271
mass accuracy Create New Query Add to Query	4.923540229012128 ppm
mass error Create New Query Add to Query	-0.0012312747289797699 Da