ACCESSION: MSBNK-Keio_Univ-KO001796
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 173
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03e9-5900000000-13bb8c4a5147c1290eec
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.300 237624.0 95
  66.800 34653.5 14
  81.400 64356.5 26
  83.300 1668318.5 667
  109.200 643565.0 257
  111.200 2500002.5 999
  126.700 29703.0 12
  129.400 193069.5 77
  130.600 49505.0 20
  131.000 193069.5 77
//