ACCESSION: MSBNK-RIKEN-PR100548
RECORD_TITLE: DL-6,8-Thioctic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (+-)-alpha-Lipoic acid
CH$NAME: Lip(S2)
CH$NAME: DL-6,8-Thioctic acid
CH$NAME: DL-1,2-Dithiolane 3-valeric acid
CH$NAME: DL-1,2-Dithiolane-3-pentanoic acid
CH$NAME: DL-6,8-Dithiooctanoic acid
CH$NAME: 1,2-Dithiolane-3-pentanoic acid
CH$NAME: Thioctacid
CH$NAME: Thioctsan
CH$NAME: Biletan
CH$NAME: Tioctidasi
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₈H₁₄O₂S₂
CH$EXACT_MASS: 206.04352
CH$SMILES: OC(=O)CCCCC(C1)SSC1
CH$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: CHEMSPIDER 841
CH$LINK: KEGG C00725
CH$LINK: KNAPSACK C00000754
CH$LINK: LIPIDMAPS LMFA01130001
CH$LINK: PUBCHEM CID:864
CH$LINK: INCHIKEY AGBQKNBQESQNJD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7025508

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 205.03572
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-3900000000-87629595a0a7e3dfa473
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  63.9450 52.11 141
  64.9530 94.47 256
  93.0699 60.92 165
  127.0568 101.3 274
  159.0464 19.1 52
  171.0457 369 999
  205.0357 22.27 60
//