MassBank of North America

Spectrum EMBL-MCF_spec52148 for ADENINE

Rating: ★★★★★

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

SPLASH:
splash10-001i-0900000000-8bc8b3c5a53e102d9277
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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  Organoheterocyclic compounds
  - Class
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    Imidazopyrimidines
    - Subclass
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      Purines and purine derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	135.05449516
pubchem Create New Query Add to Query	190
InChI Create New Query Add to Query	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
InChIKey Create New Query Add to Query	GFFGJBXGBJISGV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H5N5
total exact mass Create New Query Add to Query	135.05449516
SMILES Create New Query Add to Query	N=1C=NC2=C(N=CNC12)N

Mass Spectral Metadata

Name	Value
precursor m/z Create New Query Add to Query	134.04597587449
dataset Create New Query Add to Query	IROA_PLATE_neg_3_F.mzML
standard Create New Query Add to Query	483: ADENINE
retention time Create New Query Add to Query	1.8666901
curatr spec id Create New Query Add to Query	spec52148
scan number Create New Query Add to Query	836
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	0.6331912942952955
normalized entropy Create New Query Add to Query	0.2640612796889808
mass accuracy Create New Query Add to Query	9.275067765929016 ppm
mass error Create New Query Add to Query	-0.0012432855099859808 Da