MassBank of North America

Spectrum EMBL-MCF_spec115496 for XANTHOSINE

Rating: ★★★★★

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

SPLASH:
splash10-0udi-2920000000-2cbca7d82e8d07991a9b
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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    Purine nucleosides

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	284.0756841
pubchem Create New Query Add to Query	64959
InChI Create New Query Add to Query	InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey Create New Query Add to Query	UBORTCNDUKBEOP-UUOKFMHZSA-N
molecular formula Create New Query Add to Query	C10H12N4O6
total exact mass Create New Query Add to Query	284.075684104
SMILES Create New Query Add to Query	OC=1N=C(O)C=2N=CN(C2N1)C3OC(CO)C(O)C3O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_2_F.mzML
standard Create New Query Add to Query	392: XANTHOSINE
retention time Create New Query Add to Query	6.98122
curatr spec id Create New Query Add to Query	spec115496
scan number Create New Query Add to Query	2352
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	3.292137686217541
normalized entropy Create New Query Add to Query	0.6900765708415012
precursor m/z Create New Query Add to Query	285.08254373996
mass accuracy Create New Query Add to Query	3.894886110702543 ppm
mass error Create New Query Add to Query	-0.0011103640400165204 Da