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MassBank Record: PS021401

Thioctacid, Lip(S2), 1,2-Dithiolane-3-pentanoic acid, DL-6,8-Thioctic acid, DL-6,8-Dithiooctanoic acid, Tioctidasi, DL-1,2-Dithiolane 3-valeric acid, DL-1,2-Dithiolane-3-pentanoic acid, Biletan, Thioctsan, (+-)-alpha-Lipoic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS021401
RECORD_TITLE: Thioctacid, Lip(S2), 1,2-Dithiolane-3-pentanoic acid, DL-6,8-Thioctic acid, DL-6,8-Dithiooctanoic acid, Tioctidasi, DL-1,2-Dithiolane 3-valeric acid, DL-1,2-Dithiolane-3-pentanoic acid, Biletan, Thioctsan, (+-)-alpha-Lipoic acid; 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, T5625.
COMMENT: PRIMe compound in-house ID 214
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$NAME: Thioctacid
CH$NAME: Lip(S2)
CH$NAME: 1,2-Dithiolane-3-pentanoic acid
CH$NAME: DL-6,8-Thioctic acid
CH$NAME: DL-6,8-Dithiooctanoic acid
CH$NAME: Tioctidasi
CH$NAME: DL-1,2-Dithiolane 3-valeric acid
CH$NAME: DL-1,2-Dithiolane-3-pentanoic acid
CH$NAME: Biletan
CH$NAME: Thioctsan
CH$NAME: (+-)-alpha-Lipoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Lipoic acid
CH$FORMULA: C8H14O2S2
CH$EXACT_MASS: 206.328
CH$SMILES: C1CSSC1CCCCC(=O)O
CH$IUPAC: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
CH$LINK: CAS 1077-28-7
CH$LINK: KEGG C00725
CH$LINK: PUBCHEM CID:864
CH$LINK: INCHIKEY AGBQKNBQESQNJD-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 207.19

PK$SPLASH: splash10-0a4i-0090000000-b8f8e3769a2e34184a1d
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  206.0 15216.0 77
  207.0 198451.0 999
//

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