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
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//