ACCESSION: MSBNK-RIKEN_ReSpect-PS094901
RECORD_TITLE: Suberic acid bis(N-hydroxysuccinimide ester), DSS, N-hydroxysuccinimide suberic acid ester , DSIS, Disuccinimidyl octanedioate, DSS (Chemical Shape Indicator), Disuccinimidyl suberate, Nhs-SA; 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 PIERCE, 21655.
COMMENT: PRIMe compound in-house ID N0007
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$NAME: Suberic acid bis(N-hydroxysuccinimide ester)
CH$NAME: DSS
CH$NAME: N-hydroxysuccinimide suberic acid ester
CH$NAME: DSIS
CH$NAME: Disuccinimidyl octanedioate
CH$NAME: DSS (Chemical Shape Indicator)
CH$NAME: Disuccinimidyl suberate
CH$NAME: Nhs-SA
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Octanedioic acid
CH$FORMULA: C₁₆H₂₀N₂O₈
CH$EXACT_MASS: 368.342
CH$SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O
CH$IUPAC: InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2
CH$LINK: CAS 68528-80-3
CH$LINK: PUBCHEM CID:100658
CH$LINK: INCHIKEY ZWIBGKZDAWNIFC-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 368.41

PK$SPLASH: splash10-014i-0009000000-0ea62e9c0b628affd5f5
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  195.0 4315.0 34
  327.0 6226.0 49
  368.0 126533.0 999
  369.0 20547.0 162
//