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MassBank Record: MSBNK-RIKEN_ReSpect-PS021601

Dihydrolipoic acid, 6,8-Dimercaptooctanoic acid, Lipoic acid, reduced , DL-6,8-Thioctic acid, reduced, DHLA; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PS021601
RECORD_TITLE: Dihydrolipoic acid, 6,8-Dimercaptooctanoic acid, Lipoic acid, reduced , DL-6,8-Thioctic acid, reduced, DHLA; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T8260.
COMMENT: PRIMe compound in-house ID 216
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Dihydrolipoic acid
CH$NAME: 6,8-Dimercaptooctanoic acid
CH$NAME: Lipoic acid, reduced
CH$NAME: DL-6,8-Thioctic acid, reduced
CH$NAME: DHLA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Thioctic acid
CH$FORMULA: C8H16O2S2
CH$EXACT_MASS: 208.344
CH$SMILES: C(CCC(=O)O)CC(CCS)S
CH$IUPAC: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
CH$LINK: CAS 462-20-4
CH$LINK: KEGG C02147
CH$LINK: PUBCHEM CID:421
CH$LINK: INCHIKEY IZFHEQBZOYJLPK-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.25

PK$SPLASH: splash10-0a4i-0090000000-b2f840ecf69d4d5766dc
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  209.0 156926.0 999
//

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