ACCESSION: MSBNK-BGC_Munich-RP015303
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-014i-9000000000-d05f608ef6283dd0d04e
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0381 106 39
  65.0383 74 27
  67.0537 244 91
  69.0695 2654 999
  73.028 72 27
  77.0379 122 45
  79.0535 78 29
  83.0858 426 160
  87.0556 82 30
  87.0803 144 54
  88.0751 124 46
  91.0543 164 61
//