ACCESSION: MSBNK-BGC_Munich-RP023901
RECORD_TITLE: Perlargonic acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.185 min
AC$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$SPLASH: splash10-052r-9500000000-1d814a69f8f26a9c7ae2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  47.0855 58 2
  57.0693 1310 63
  59.049 316 15
  67.054 946 45
  69.0693 2724 131
  71.0486 604 29
  71.085 5768 278
  73.0288 52 2
  73.0649 446 21
  75.0436 2122 102
  79.0548 42 2
  81.0696 1762 84
  83.0492 2192 105
  83.085 924 44
  85.0646 262 12
  85.1004 318 15
  87.044 1026 49
  89.0594 20718 999
  89.9975 46 2
  93.0692 100 4
  95.0862 90 4
  97.0643 760 36
  97.1013 420 20
  98.0686 158 7
  99.0812 46 2
  101.0596 900 43
  103.0749 6290 303
  107.0694 130 6
  111.0813 110 5
  111.1177 100 4
  114.0203 68 3
  115.0188 36 1
  117.0907 650 31
  121.086 70 3
  136.1125 52 2
  139.1121 84 4
  148.0515 96 4
  149.1185 44 2
  154.1298 54 2
  159.1372 18928 912
  161.1411 182 8
  172.003 40 1
  175.0124 46 2
//