ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C08278
CH$LINK: NIKKAJI J6.225A
CH$LINK: PUBCHEM SID:10476
CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021644

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.
  61.400 79208.0 50
  63.100 133663.5 85
  70.200 34653.5 22
  76.800 34653.5 22
  81.300 44554.5 28
  83.100 292079.5 185
  85.800 19802.0 13
  88.100 99010.0 63
  93.600 14851.5 9
  99.900 1574259.0 999
  101.100 19802.0 13
  102.200 207921.0 132
  105.100 94059.5 60
  111.900 39604.0 25
  112.300 39604.0 25
  114.800 24752.5 16
  121.900 29703.0 19
  122.300 133663.5 85
  129.900 69307.0 44
  139.400 29703.0 19
  140.400 113861.5 72
  141.400 9901.0 6
  157.000 64356.5 41
  158.100 1292080.5 820
  175.200 138614.0 88
//