MassBank Record: KO001808

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Sebacic 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: KO001808
RECORD_TITLE: Sebacic 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 S017

CH$NAME: Sebacate
CH$NAME: Decanedioic acid
CH$NAME: Sebacic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18O4
CH$EXACT_MASS: 202.120509999999995898178895004093647003173828125
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: COMPTOX DTXSID7026867
CH$LINK: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N
CH$LINK: KEGG C08277
CH$LINK: NIKKAJI J10.109E
CH$LINK: PUBCHEM SID:10475

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

PK$SPLASH: splash10-0uei-0950000000-001fe11fe26a2d644897
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.700 14851.5 1
  72.600 14851.5 1
  79.000 64356.5 5
  82.900 14851.5 1
  95.100 29703.0 2
  97.300 19802.0 1
  111.000 321782.5 23
  119.200 153465.5 11
  125.100 128713.0 9
  127.200 19802.0 1
  137.200 64356.5 5
  139.100 12212883.5 885
  140.800 128713.0 9
  157.100 193069.5 14
  183.100 9772287.0 708
  201.400 13782192.0 999
//