MassBank Record: KO009033

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DL-Thioctamide; LC-ESI-IT; MS3; m/z: 206/161; [M+H]+

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

ACCESSION: KO009033
RECORD_TITLE: DL-Thioctamide; LC-ESI-IT; MS3; m/z: 206/161; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L031
COMMENT: [MS2] KO009031

CH$NAME: a-Lipoamide
CH$NAME: Lipoamide
CH$NAME: Thioctic acid amide
CH$NAME: DL-Thioctamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H15NOS2
CH$EXACT_MASS: 205.05951
CH$SMILES: NC(=O)CCCCC(C1)SSC1
CH$IUPAC: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
CH$LINK: CAS 940-69-2
CH$LINK: CHEBI 17460
CH$LINK: COMPTOX DTXSID2046541
CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N
CH$LINK: KEGG C00248
CH$LINK: PUBCHEM 3547

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS3
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.20/0.40

MS$FOCUSED_ION: PRECURSOR_M/Z 206/161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-e20b6c58bb1e33cff62f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.2 2.380000114440918 9.0
  67.2 5.849999904632568 23.0
  101.1 252.35000610351562 999.0
  126.9 8.59000015258789 34.0
  161.0 24.450000762939453 97.0
  187.1 2.4600000381469727 10.0
//