ACCESSION: MSBNK-RIKEN_ReSpect-PT203390
RECORD_TITLE: Decanedioic acid, 1,8-Octanedicarboxylic acid, Sebacic acid, decanedioic acid, 1,10-Decanedioic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Decanedioic acid
CH$NAME: 1,8-Octanedicarboxylic acid
CH$NAME: Sebacic acid
CH$NAME: decanedioic acid
CH$NAME: 1,10-Decanedioic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Sebacic acid
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.25
CH$SMILES: C(CCCCC(=O)O)CCCC(=O)O
CH$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: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 201.1127

PK$SPLASH: splash10-0f80-0950000000-e264d8b786405e562fd4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  111.0821 105.3 65
  139.1134 1625.0 999
  183.1038 845.0 519
  201.1127 1530.0 941
//