ACCESSION: MSBNK-Keio_Univ-KO009031
RECORD_TITLE: DL-Thioctamide; LC-ESI-IT; MS2; m/z: 206; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55

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

PK$SPLASH: splash10-000i-0900000000-fa779b1c88469a732321
PK$ANNOTATION: m/z struct. num formula mass
  161.0 1 1 C7H13S2 161.04587
  189.0 1 1 C8H13OS2 189.04078
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.1 184.09 1
  79.1 336.24 1
  81.2 35.44 1
  82.2 52.22 1
  88.2 42.21 1
  91.0 93.22 1
  95.1 56.04 1
  98.0 45.45 1
  99.0 561.49 1
  101.1 7584.07 6
  105.1 226.73 1
  106.8 647.05 1
  113.1 204.94 1
  114.1 295.43 1
  123.1 173.90 1
  127.1 283.35 1
  136.2 72.63 1
  136.9 487.22 1
  138.0 53.83 1
  140.0 171.25 1
  146.1 298.90 1
  150.0 1069.81 1
  152.1 448.62 1
  159.1 59.89 1
  161.0 37706.07 32
  161.9 55.69 1
  171.0 2423.87 2
  178.0 629.15 1
  188.2 3933.34 3
  189.0 1176458.64 999
  190.0 3456.25 3
  206.1 3501.69 3
  207.1 877.95 1
  229.1 339.00 1
  234.1 167.71 1
  251.1 326.82 1
//