MassBank Record: PS094807

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Adipate, 1,6-Hexanedioate, 1,6-Hexane diacid, Acinetten, Adipinic acid, Adipic acid, Dicarboxylic Acid C6, Hexan-1,6-dicarboxylate, Acifloctin, Adilactetten, 1,6-Hexanedioic acid, Adipinsaeure, Butane-1,4-dicarboxylic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS094807
RECORD_TITLE: Adipate, 1,6-Hexanedioate, 1,6-Hexane diacid, Acinetten, Adipinic acid, Adipic acid, Dicarboxylic Acid C6, Hexan-1,6-dicarboxylate, Acifloctin, Adilactetten, 1,6-Hexanedioic acid, Adipinsaeure, Butane-1,4-dicarboxylic acid; 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-Aldrich, A26357.
COMMENT: PRIMe compound in-house ID N0006
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$NAME: Adipate
CH$NAME: 1,6-Hexanedioate
CH$NAME: 1,6-Hexane diacid
CH$NAME: Acinetten
CH$NAME: Adipinic acid
CH$NAME: Adipic acid
CH$NAME: Dicarboxylic Acid C6
CH$NAME: Hexan-1,6-dicarboxylate
CH$NAME: Acifloctin
CH$NAME: Adilactetten
CH$NAME: 1,6-Hexanedioic acid
CH$NAME: Adipinsaeure
CH$NAME: Butane-1,4-dicarboxylic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Adipic acid
CH$FORMULA: C6H10O4
CH$EXACT_MASS: 146.142
CH$SMILES: C(CCC(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
CH$LINK: CAS 124-04-9
CH$LINK: KEGG C06104
CH$LINK: PUBCHEM CID:196
CH$LINK: INCHIKEY WNLRTRBMVRJNCN-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 145.13

PK$SPLASH: splash10-0002-0900000000-1a3009dc8f68247626db
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  145.0 216232.0 999
//