MassBank of North America

Spectrum EMBL-MCF_spec59717 for Adenosine

Rating: ★★★★★

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

SPLASH:
splash10-001i-0900000000-b27a0a46ada8a174e469
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	267.0967539
pubchem Create New Query Add to Query	60961
InChI Create New Query Add to Query	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKey Create New Query Add to Query	OIRDTQYFTABQOQ-KQYNXXCUSA-N
molecular formula Create New Query Add to Query	C10H13N5O4
total exact mass Create New Query Add to Query	267.096753896
SMILES Create New Query Add to Query	OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_B.mzML
standard Create New Query Add to Query	539: Adenosine
retention time Create New Query Add to Query	1.3837148
curatr spec id Create New Query Add to Query	spec59717
scan number Create New Query Add to Query	627
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	0.43156247996662267
normalized entropy Create New Query Add to Query	0.13579457838175557
precursor m/z Create New Query Add to Query	266.089305657067
mass accuracy Create New Query Add to Query	0.6472974650642707 ppm
mass error Create New Query Add to Query	-1.7223893303253135E-4 Da