ACCESSION: MSBNK-BGC_Munich-RP015302
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 153

CH$NAME: Suberic acid
CH$NAME: Octanedioic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₄O₄
CH$EXACT_MASS: 174.0892
CH$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$LINK: CHEBI 9300
CH$LINK: KEGG C08278
CH$LINK: LIPIDMAPS LMFA01170001
CH$LINK: PUBCHEM CID:10457
CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10025
CH$LINK: COMPTOX DTXSID8021644

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.087 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 85.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-001i-9000000000-02fc6c85c1d41e4cf0cd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0537 970 31
  68.058 38 1
  79.0541 250 8
  83.0849 30844 999
  87.0803 790 25
  89.0805 46 1
  95.0492 96 3
  95.0851 154 4
  97.065 98 3
  107.0483 50 1
  111.0797 1362 44
  121.0645 52 1
  129.0903 78 2
  139.0765 76 2
  157.0859 168 5
  175.0965 406 13
//