MassBank of North America

Spectrum EMBL-MCF_spec37829 for 1-METHYLADENOSINE

Rating: ★★★★★

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

SPLASH:
splash10-0002-0900000000-747d0c3b96223d6a45fa
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	281.11240396
pubchem Create New Query Add to Query	27476
InChI Create New Query Add to Query	InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKey Create New Query Add to Query	GFYLSDSUCHVORB-IOSLPCCCSA-N
molecular formula Create New Query Add to Query	C11H15N5O4
total exact mass Create New Query Add to Query	281.11240396000005
SMILES Create New Query Add to Query	N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_D.mzML
standard Create New Query Add to Query	363: 1-METHYLADENOSINE
ms level Create New Query Add to Query	MS2
retention time Create New Query Add to Query	1.3178685
curatr spec id Create New Query Add to Query	spec37829
scan number Create New Query Add to Query	584
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
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	0.37053030874401566
normalized entropy Create New Query Add to Query	0.11987228073863776
precursor m/z Create New Query Add to Query	280.105028373271
mass accuracy Create New Query Add to Query	0.3555335283633342 ppm
mass error Create New Query Add to Query	-9.958672904986088E-5 Da