MassBank of North America

Spectrum OUF00061 for 4-Aminobutyric acid

Rating: ★★★★☆

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

SPLASH:
splash10-00di-1900000000-9a224763afd8ca892add
Submitter:
Eiichiro Fukusaki

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	16865 193777 30566
chemspider Create New Query Add to Query	116
kegg Create New Query Add to Query	C00334 D00058
pubchem Create New Query Add to Query	119 6992099

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	OUF00061
date Create New Query Add to Query	2016.01.19 (Created 2010.05.20, modified 2013.04.24)
author Create New Query Add to Query	Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
exact mass Create New Query Add to Query	103.06333
ms level Create New Query Add to Query	MS1
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
helium flow Create New Query Add to Query	1 ml/min
ion source temperature Create New Query Add to Query	200 C
scan range m/z Create New Query Add to Query	85-500
column Create New Query Add to Query	CP-SIL 8 CB LOW BLEED/MS
injection temperature Create New Query Add to Query	230 C
oven temperature Create New Query Add to Query	80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
retention index Create New Query Add to Query	1524.405
retention time Create New Query Add to Query	564.678 sec
transfer line temperature Create New Query Add to Query	250 C
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	3.2220218455912826
normalized entropy Create New Query Add to Query	0.6828489173097818