MassBank of North America

Spectrum CCMSLIB00004722023 for MMV001625

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-00di-0900000000-b25cdf68154683dc0a20
Submitter:
GNPS Team

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
molecular formula Create New Query Add to Query	C6H12F2N2O2
total exact mass Create New Query Add to Query	182.086684064
SMILES Create New Query Add to Query	O=C(O)C(N)(CCCN)C(F)F
InChI Create New Query Add to Query	InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
InChIKey Create New Query Add to Query	VLCYCQAOQCDTCN-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Isolated
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	0.0
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	mmv_positive.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	MMV_POSITIVE
author Create New Query Add to Query	Sirenas MD, mwang87
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.9559813292649713
normalized entropy Create New Query Add to Query	0.23543769159718453
precursor m/z Create New Query Add to Query	183.094
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.572285274244723 ppm
mass error Create New Query Add to Query	-6.540640000025633E-4 Da