ACCESSION: MSBNK-Keio_Univ-KO001807
RECORD_TITLE: Sebacic 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 S017

CH$NAME: Sebacate
CH$NAME: Decanedioic acid
CH$NAME: Sebacic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.12051
CH$SMILES: OC(=O)CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
CH$LINK: CAS 111-20-6
CH$LINK: CHEBI 9071
CH$LINK: CHEMPDB DEC
CH$LINK: KEGG C08277
CH$LINK: NIKKAJI J10.109E
CH$LINK: PUBCHEM SID:10475
CH$LINK: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7026867

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0090000000-841b953970b4cd52f8be
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  118.900 415842.0 9
  125.100 34653.5 1
  139.300 242574.5 5
  140.800 217822.0 5
  155.400 19802.0 1
  165.100 49505.0 1
  168.000 54455.5 1
  169.000 29703.0 1
  183.300 628713.5 14
  200.900 13361399.5 291
  201.300 45920838.0 999
//