ACCESSION: MSBNK-BGC_Munich-RP015301
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-056r-1900000000-46f86ddff84fa19ca173
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  48.9918 38 2
  55.018 56 3
  61.0028 78 4
  62.06 38 2
  63.0314 56 3
  64.0051 58 3
  69.0181 66 3
  72.0204 44 2
  73.0767 74 4
  79.0537 62 3
  80.0212 50 2
  83.085 6710 389
  84.0806 70 4
  87.0555 120 6
  87.0813 100 5
  93.0693 36 2
  95.0457 84 4
  95.0847 64 3
  97.064 136 7
  101.0595 36 2
  105.0427 120 6
  111.0799 2668 154
  112.0529 44 2
  112.0841 140 8
  113.0563 52 3
  119.992 50 2
  120.0788 58 3
  121.0278 60 3
  126.0422 60 3
  127.0051 42 2
  129.1027 60 3
  136.0757 98 5
  139.075 256 14
  146.0226 70 4
  155.1181 68 3
  157.085 15104 876
  158.0887 1070 62
  170.0691 44 2
  172.997 90 5
  175.0954 17210 999
  177.0989 222 12
//