MassBank of North America

Spectrum KZ000086 for 4-Aminobutyric acid

Rating: ★★★★☆

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

SPLASH:
splash10-00di-1900000000-2de9d92a2cfc7bc655f4
Submitter:
Daisuke Shibata

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        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
kegg Create New Query Add to Query	C00334

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KZ000086
date Create New Query Add to Query	2016.01.19 (Created 2009.03.11, modified 2011.05.06)
author Create New Query Add to Query	Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	MassBase peak ID: MDGC1_01410_P000124
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
column Create New Query Add to Query	DB-17MS
retention index Create New Query Add to Query	1549.1
retention time Create New Query Add to Query	720.512 sec
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	3.0089927193293198
normalized entropy Create New Query Add to Query	0.6548235557427707