ACCESSION: MSBNK-Keio_Univ-KO003982
RECORD_TITLE: Suberic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0pb9-0900000000-d3f20c39439fdb1997c6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  62.400 49505.0 15
  73.800 19802.0 6
  77.800 44554.5 13
  78.300 39604.0 12
  79.200 69307.0 20
  83.000 376238.0 111
  85.100 14851.5 4
  88.000 44554.5 13
  98.300 24752.5 7
  100.200 3297033.0 970
  101.000 24752.5 7
  106.900 84158.5 25
  114.800 34653.5 10
  120.900 212871.5 63
  122.400 99010.0 29
  129.700 74257.5 22
  140.300 272277.5 80
  142.800 153465.5 45
  156.900 415842.0 122
  158.200 3396043.0 999
  175.100 900991.0 265
//