MassBank of North America

Spectrum MoNA015854 for N-epsilon-Formyl-L-lysine

Rating: ★★★★☆

SPLASH:
splash10-03e9-6900000000-3a99f5fa3481625b2b0f
Submitter:
Jacob Folz

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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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        Alpha amino acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey Create New Query Add to Query	KLPJXDPPMSJWKI-LURJTMIESA-N
molecular formula Create New Query Add to Query	C7H14N2O3
total exact mass Create New Query Add to Query	174.100442308
SMILES Create New Query Add to Query	O=C(O)C(N)CCCCN=CO

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
scannumber Create New Query Add to Query	13794
retention time Create New Query Add to Query	7.963322
intensity Create New Query Add to Query	128489.8
formula Create New Query Add to Query	C7H14N2O3
lc column Create New Query Add to Query	Waters Acquity UPLC BEH Amide Column, 1.7 μm, 2.1 mm x 150 mm) Pre-column: Waters Acquity UPLC BEH Amide VanGuard pre-column (1.7 μm , 5 mm × 2.1 mm;)
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
collision energy Create New Query Add to Query	35 eV
sample introduction Create New Query Add to Query	Liquid Chromatography (LC)
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	Electrospray Ionization (ESI)
author Create New Query Add to Query	Jacob Folz
spectral entropy Create New Query Add to Query	0.9503555092875169
normalized entropy Create New Query Add to Query	0.5304035087348857
mass accuracy Create New Query Add to Query	10.920828181633498 ppm
mass error Create New Query Add to Query	-0.0019123079999872061 Da