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MassBank Record: MSBNK-Keio_Univ-KO003313

DL-Thioctamide; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: MSBNK-Keio_Univ-KO003313
RECORD_TITLE: DL-Thioctamide; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-000i-2900000000-158c946037c5d7bb3e50
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  42.600 24752.5 22
  46.200 173267.5 153
  55.300 24752.5 22
  57.200 108911.0 96
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  74.000 44554.5 39
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  84.800 24752.5 22
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  98.200 44554.5 39
  99.000 103960.5 92
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  121.300 24752.5 22
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  138.000 44554.5 39
  139.300 108911.0 96
  139.900 29703.0 26
  142.000 173267.5 153
  142.900 34653.5 31
  145.100 64356.5 57
  146.300 49505.0 44
  153.200 69307.0 61
  156.300 103960.5 92
  157.100 188119.0 166
  160.800 376238.0 332
  171.100 287129.0 253
  174.200 113861.5 100
  176.000 19802.0 17
  189.200 1133664.5 999
  206.300 183168.5 161
  217.900 14851.5 13
//

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