MassBank of North America

Spectrum PR010215 for gamma-Amino-n-butyric acid

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-9800000000-d8906d09ca1872a6391c
Submitter:
RIKEN Plant Science Center 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

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKey Create New Query Add to Query	BTCSSZJGUNDROE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H9NO2
total exact mass Create New Query Add to Query	103.063328528
SMILES Create New Query Add to Query	O=C(O)CCCN

External Identifier	Value
cas Create New Query Add to Query	56-12-2
chebi Create New Query Add to Query	30566
kegg Create New Query Add to Query	C00334
pubchem Create New Query Add to Query	3628

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010215
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	103.06333
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
retention index Create New Query Add to Query	1526.6
retention time Create New Query Add to Query	409.917 sec
derivatization formula Create New Query Add to Query	C13H33NO2Si3
derivatization mass Create New Query Add to Query	319.18191
derivatization type Create New Query Add to Query	3 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.102252759861247
normalized entropy Create New Query Add to Query	0.6599863244696828