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MassBank Record: KO003314

DL-Thioctamide; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003314
RECORD_TITLE: DL-Thioctamide; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0zfr-9800000000-b01332176d6829b1eaa1
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.500 64356.5 119
  44.700 44554.5 82
  46.200 84158.5 156
  55.000 54455.5 101
  57.100 163366.5 302
  60.100 29703.0 55
  61.400 14851.5 27
  69.000 99010.0 183
  71.300 54455.5 101
  71.800 59406.0 110
  73.100 99010.0 183
  74.100 79208.0 147
  78.900 54455.5 101
  81.000 84158.5 156
  82.800 34653.5 64
  83.200 89109.0 165
  84.700 34653.5 64
  85.400 39604.0 73
  87.200 39604.0 73
  88.100 118812.0 220
  89.700 34653.5 64
  90.900 49505.0 92
  93.200 118812.0 220
  95.100 123762.5 229
  97.300 69307.0 128
  98.300 54455.5 101
  98.700 49505.0 92
  101.000 539604.5 999
  105.200 183168.5 339
  106.700 49505.0 92
  109.100 39604.0 73
  116.200 64356.5 119
  118.200 79208.0 147
  121.300 29703.0 55
  123.500 24752.5 46
  127.200 193069.5 357
  128.300 49505.0 92
  130.000 14851.5 27
  135.100 29703.0 55
  137.600 19802.0 37
  138.300 24752.5 46
  142.900 64356.5 119
  146.100 24752.5 46
  155.900 34653.5 64
  160.900 108911.0 202
  170.900 69307.0 128
  189.200 118812.0 220
//

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