MassBank of North America

Spectrum FiehnHILIC001742 for Ala-Ala

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0006-9000000000-8d6a984538d3c099b09f
Submitter:
Megan Showalter

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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        Peptides

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	DEFJQIDDEAULHB-QWWZWVQMSA-N
molecular formula Create New Query Add to Query	C6H12N2O3
total exact mass Create New Query Add to Query	160.08479224399997
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C(N)C)C
InChI Create New Query Add to Query	InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
retention time Create New Query Add to Query	7.932633
scan number Create New Query Add to Query	934
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	0.2650472003702748
normalized entropy Create New Query Add to Query	0.19119114078784943
precursor m/z Create New Query Add to Query	161.0914
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	8.456342175795006 ppm
mass error Create New Query Add to Query	-0.0013622439999778635 Da