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MassBank Record: MSBNK-RIKEN_ReSpect-PT202140

Thioctacid, Lip(S2), 1,2-Dithiolane-3-pentanoic acid, DL-6,8-Thioctic acid, DL-6,8-Dithiooctanoic acid, 5-(dithiolan-3-yl)pentanoic acid, Tioctidasi, DL-1,2-Dithiolane 3-valeric acid, DL-1,2-Dithiolane-3-pentanoic acid, Biletan, Thioctsan, (+-)-alpha-Lipoic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT202140
RECORD_TITLE: Thioctacid, Lip(S2), 1,2-Dithiolane-3-pentanoic acid, DL-6,8-Thioctic acid, DL-6,8-Dithiooctanoic acid, 5-(dithiolan-3-yl)pentanoic acid, Tioctidasi, DL-1,2-Dithiolane 3-valeric acid, DL-1,2-Dithiolane-3-pentanoic acid, Biletan, Thioctsan, (+-)-alpha-Lipoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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: 5-(dithiolan-3-yl)pentanoic 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: INCHIKEY AGBQKNBQESQNJD-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-00di-3900000000-87629595a0a7e3dfa473
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  63.945 52.11 141
  64.953 94.47 256
  93.0699 60.92 165
  127.0568 101.3 274
  159.0464 19.1 52
  171.0457 369.0 999
  205.0357 22.27 60
//

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