ACCESSION: MSBNK-RIKEN_ReSpect-PS062702
RECORD_TITLE: DL-6,8-Epidithiooctanamide, DL-Thioctamide, 1,2-Dithiolane-3-valeramide, DL-alpha-Lipoamide, 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 Wako/Alfa Aesar, 582-13421/940-69-2.
COMMENT: PRIMe compound in-house ID S0009
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: DL-Thioctamide
CH$NAME: 1,2-Dithiolane-3-valeramide
CH$NAME: DL-alpha-Lipoamide
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$SPLASH: splash10-01p9-0900000000-980303d11d8dd23e062d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  95.0 3526.0 56
  100.0 7237.0 116
  101.0 18280.0 292
  104.0 2101.0 34
  105.0 3556.0 57
  123.0 3827.0 61
  127.0 4588.0 73
  140.0 2587.0 41
  160.0 12221.0 196
  161.0 58599.0 937
  171.0 5837.0 93
  188.0 22645.0 362
  189.0 62447.0 999
  205.0 3323.0 53
  206.0 9214.0 147
//