MassBank Record: MSBNK-Keio_Univ-KO003315
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
//
system version 2.2.6-SNAPSHOT