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MassBank Record: KO001809

Sebacic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001809
RECORD_TITLE: Sebacic 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 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 30 V

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

PK$SPLASH: splash10-000i-0900000000-83a69e4c3ab60df51781
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.000 99010.0 18
  59.100 34653.5 6
  70.900 39604.0 7
  78.700 29703.0 5
  82.300 49505.0 9
  95.500 34653.5 6
  110.900 881189.0 158
  122.800 34653.5 6
  137.200 564357.0 101
  137.700 29703.0 5
  139.300 5569312.5 999
  140.700 39604.0 7
  157.000 74257.5 13
  183.300 1311882.5 235
  201.300 99010.0 18
//

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