MassBank of North America

Spectrum MoNA024298 for VALINE

Rating: ★★★★☆

SPLASH:
splash10-05fr-9000000000-5acd77bbb005821d0c81
Submitter:
Ethan Stanciffe

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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey Create New Query Add to Query	KZSNJWFQEVHDMF-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H11NO2
total exact mass Create New Query Add to Query	117.078978592
SMILES Create New Query Add to Query	O=C(O)C(N)C(C)C

Mass Spectral Metadata

Name	Value
column Create New Query Add to Query	Flow Injection
instrument Create New Query Add to Query	Thermo Scientific Orbitrap ID-X
instrument type Create New Query Add to Query	LC-ESI-Orbitrap
ionization Create New Query Add to Query	ESI
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	HCD (NCE 40%)
formula Create New Query Add to Query	C5H11NO2
molecular weight Create New Query Add to Query	117.0
exact mass Create New Query Add to Query	117.07898
origin Create New Query Add to Query	IROA_DB_for_mona_filtered_exported_addedInfo.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.06145750095166
normalized entropy Create New Query Add to Query	0.2524459210303483
precursor m/z Create New Query Add to Query	118.08628
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.661893998157049 ppm
mass error Create New Query Add to Query	-6.685919999966927E-4 Da