ACCESSION: MSBNK-Keio_Univ-KO003984
RECORD_TITLE: Suberic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0pc0-9600000000-a5505b6d40299f2dc9da
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.200 143564.5 287
  57.000 94059.5 188
  59.800 19802.0 40
  61.000 14851.5 30
  70.000 79208.0 158
  73.300 39604.0 79
  76.600 14851.5 30
  80.600 34653.5 69
  83.000 500000.5 999
  86.100 29703.0 59
  88.200 178218.0 356
  97.800 19802.0 40
  100.200 222772.5 445
  102.300 227723.0 455
  105.000 138614.0 277
  119.400 39604.0 79
  122.100 34653.5 69
  130.300 29703.0 59
  142.300 24752.5 49
  157.900 153465.5 307
  175.500 19802.0 40
//