ACCESSION: MSBNK-Keio_Univ-KO009032
RECORD_TITLE: DL-Thioctamide; LC-ESI-IT; MS3; m/z: 206/189; [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: KEGG C00248
CH$LINK: PUBCHEM 3547
CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2046541

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 0.55/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 206/189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-7652a33c17a37b6914aa
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.0 167.01 1
  65.2 19.85 1
  67.1 310.61 1
  68.3 44.62 1
  73.0 14.39 1
  74.2 136.16 1
  79.0 161.28 1
  85.1 65.09 1
  87.1 147.06 1
  91.0 143.48 1
  93.2 650.25 2
  95.2 833.73 3
  100.2 292.26 1
  101.1 113433.71 384
  102.9 165.59 1
  105.0 5121.16 17
  106.0 14.62 1
  107.1 915.11 3
  109.1 104.82 1
  113.1 118.78 1
  120.9 97.23 1
  123.0 2336.64 8
  127.1 5373.57 18
  129.0 89.85 1
  135.0 495.89 2
  137.0 3660.36 12
  138.0 1592.36 5
  141.0 67.20 1
  142.8 98.08 1
  145.1 35.62 1
  155.0 1424.44 5
  160.4 166.39 1
  161.0 294895.79 999
  162.0 303.13 1
  171.0 30266.17 103
  175.0 76.35 1
  189.0 567.14 2
  189.9 32.96 1
  234.0 50.90 1
//