ACCESSION: MSBNK-BGC_Munich-RP023903
RECORD_TITLE: Perlargonic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 239

CH$NAME: Perlargonic acid
CH$NAME: nonanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.1307
CH$SMILES: CCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
CH$LINK: CHEBI 29019
CH$LINK: PUBCHEM CID:8158
CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7866
CH$LINK: COMPTOX DTXSID3021641

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$CHROMATOGRAPHY: RETENTION_TIME 5.185 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 159.1372
MS$FOCUSED_ION: PRECURSOR_M/Z 159.138
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$SPLASH: splash10-0a4i-9000000000-8ddcc5d65e84f9048b88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0048 48 88
  55.054 540 999
  57.0701 264 488
  59.0492 166 307
  65.0381 96 177
  69.033 36 66
  71.0492 188 347
  73.0651 44 81
  74.0359 46 85
  75.0441 148 273
  77.038 76 140
//