ACCESSION: MSBNK-Keio_Univ-KO003315
RECORD_TITLE: DL-Thioctamide; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID L031

CH$NAME: a-Lipoamide
CH$NAME: Thioctic acid amide
CH$NAME: Lipoamide
CH$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$LINK: NIKKAJI J25.390A
CH$LINK: PUBCHEM SID:3547
CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2046541

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udl-9400000000-7a03c741edae36dff9cf
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  40.400 14851.5 67
  42.800 54455.5 244
  46.200 39604.0 178
  55.400 59406.0 266
  57.300 49505.0 222
  59.100 59406.0 266
  67.100 89109.0 400
  68.800 69307.0 311
  69.900 59406.0 266
  73.000 24752.5 111
  77.300 34653.5 155
  79.300 79208.0 355
  79.800 34653.5 155
  81.000 94059.5 422
  82.800 24752.5 111
  85.100 59406.0 266
  87.700 39604.0 178
  90.900 118812.0 533
  93.100 94059.5 422
  95.400 69307.0 311
  99.100 29703.0 133
  101.100 222772.5 999
  104.900 103960.5 466
  106.400 29703.0 133
  107.400 34653.5 155
  108.900 14851.5 67
  114.800 24752.5 111
  117.300 14851.5 67
  118.800 24752.5 111
  119.300 34653.5 155
  126.800 39604.0 178
  128.200 34653.5 155
  142.300 19802.0 89
  143.400 39604.0 178
  145.900 24752.5 111
//