ACCESSION: MSBNK-RIKEN_ReSpect-PS021502
RECORD_TITLE: DL-6,8-Epidithiooctanamide, Thioctamide, DL-Thioctamide, (+/-)-alpha-Lipoamide, 1,2-Dithiolane-3-valeramide, DL-6,8-Thioctic acid amide; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T5875.
COMMENT: PRIMe compound in-house ID 215
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: DL-6,8-Epidithiooctanamide
CH$NAME: Thioctamide
CH$NAME: DL-Thioctamide
CH$NAME: (+/-)-alpha-Lipoamide
CH$NAME: 1,2-Dithiolane-3-valeramide
CH$NAME: DL-6,8-Thioctic acid amide
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Thioctic amide
CH$FORMULA: C₈H₁₅NOS₂
CH$EXACT_MASS: 205.344
CH$SMILES: C1CSSC1CCCCC(=O)N
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 3206-73-3
CH$LINK: KEGG C00248
CH$LINK: PUBCHEM CID:863
CH$LINK: INCHIKEY FCCDDURTIIUXBY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 206.21

PK$SPLASH: splash10-03dr-0900000000-e2ed2ab46f5cc6ebf24f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  95.0 3480.0 50
  100.0 6231.0 90
  101.0 32283.0 468
  105.0 3123.0 45
  123.0 3472.0 50
  127.0 4927.0 71
  160.0 15784.0 229
  161.0 68843.0 999
  171.0 7336.0 106
  187.0 2368.0 34
  188.0 10703.0 155
  189.0 55578.0 807
  205.0 5030.0 73
  206.0 9533.0 138
//