MassBank Record: KO003983

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Suberic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003983
RECORD_TITLE: Suberic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S013

CH$NAME: Suberate
CH$NAME: 1,8-Octanedioic acid
CH$NAME: Cork acid
CH$NAME: Suberic acid
CH$NAME: Octanedioic acid
CH$NAME: 1,6-Hexanedicarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14O4
CH$EXACT_MASS: 174.08921
CH$SMILES: OC(=O)CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
CH$LINK: CAS 505-48-6
CH$LINK: COMPTOX DTXSID8021644
CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N
CH$LINK: KEGG C08278
CH$LINK: NIKKAJI J6.225A
CH$LINK: PUBCHEM SID:10476

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052b-9800000000-f42c291f586cd58b51cd
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  61.4 79208.0 50.0
  63.1 133664.0 85.0
  70.2 34653.5 22.0
  76.8 34653.5 22.0
  81.3 44554.5 28.0
  83.1 292080.0 185.0
  85.8 19802.0 13.0
  88.1 99010.0 63.0
  93.6 14851.5 9.0
  99.9 1574260.0 999.0
  101.1 19802.0 13.0
  102.2 207921.0 132.0
  105.1 94059.5 60.0
  111.9 39604.0 25.0
  112.3 39604.0 25.0
  114.8 24752.5 16.0
  121.9 29703.0 19.0
  122.3 133664.0 85.0
  129.9 69307.0 44.0
  139.4 29703.0 19.0
  140.4 113862.0 72.0
  141.4 9901.0 6.0
  157.0 64356.5 41.0
  158.1 1292080.0 820.0
  175.2 138614.0 88.0
//