MassBank of North America

Spectrum OUF00465 for Succinic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0900000000-bf336910bb37d7f78140
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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      Dicarboxylic 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/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
InChIKey Create New Query Add to Query	KDYFGRWQOYBRFD-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H6O4
total exact mass Create New Query Add to Query	118.026608672
SMILES Create New Query Add to Query	O=C(O)CCC(=O)O

External Identifier	Value
cas Create New Query Add to Query	110-15-6
chebi Create New Query Add to Query	15741 30031 30779
chemspider Create New Query Add to Query	1078
kegg Create New Query Add to Query	C00042 D00635 D00676 D00794 D01269 D01455 D02327 D02670 D02734 D03412 D03519
lipidmaps Create New Query Add to Query	LMFA01170043
pubchem Create New Query Add to Query	1110

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	OUF00465
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	118.02661
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
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	1307.811
retention time Create New Query Add to Query	449.444 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	2.035849924083489
normalized entropy Create New Query Add to Query	0.5080311094634838