MassBank Record: KO001795

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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: KO001795
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$EXACT_MASS: 174.089210000000008449205779470503330230712890625
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-03di-0900000000-a817a3858303459fad6e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  34.800 49505.0 4
  57.100 64356.5 5
  68.900 59406.0 5
  75.300 29703.0 2
  79.300 89109.0 7
  83.100 549505.5 42
  85.300 84158.5 6
  96.900 24752.5 2
  109.000 143564.5 11
  111.100 12975260.5 999
  113.100 69307.0 5
  114.000 19802.0 2
  126.500 44554.5 3
  129.300 881189.0 68
  130.100 49505.0 4
  131.100 732674.0 56
  155.100 356436.0 27
  155.500 39604.0 3
  173.200 4074261.5 314
//