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MassBank Record: MSBNK-RIKEN_ReSpect-PS021501

DL-6,8-Epidithiooctanamide, Thioctamide, DL-Thioctamide, (+/-)-alpha-Lipoamide, 1,2-Dithiolane-3-valeramide, DL-6,8-Thioctic acid amide; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS021501
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 10

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

PK$SPLASH: splash10-052r-0970000000-f303eb48c86747d0ab50
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  188.0 45263.0 80
  189.0 564095.0 999
  205.0 36560.0 65
  206.0 439800.0 779
//

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