MassBank of North America

Spectrum MoNA036702 for CAPRYLOYL GLYCINE

Rating: ★★★★☆

SPLASH:
splash10-052f-9000000000-ecd89a9b233c902c21a9
Submitter:
Shuo Han

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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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	SAVLIIGUQOSOEP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H19NO3
total exact mass Create New Query Add to Query	201.136493468
SMILES Create New Query Add to Query	O=C(O)CN=C(O)CCCCCCC
InChI Create New Query Add to Query	InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C10H19NO3
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	40 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library HILIC positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	1.5206784506320923
normalized entropy Create New Query Add to Query	0.6341721708544191
precursor m/z Create New Query Add to Query	202.1437695
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.433041749067199 ppm
mass error Create New Query Add to Query	-6.939680000073167E-4 Da