MassBank Record: RP023902



 Perlargonic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP023902
RECORD_TITLE: Perlargonic acid; LC-ESI-QTOF; MS2; CE: 20; 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$LINK: CHEMSPIDER 7866
AC$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 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: splash10-014r-9000000000-c20710fd372dd10bdee1 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 59.0488 500 125 65.0381 50 12 67.054 840 210 69.0695 3596 903 71.0489 1182 296 71.0853 932 234 73.029 242 60 75.0439 1950 489 81.0696 1482 372 83.0486 546 137 87.0439 138 34 88.0764 38 9 89.0594 3978 999 93.0694 278 69 95.0855 266 66 97.1002 112 28 103.0744 624 156 159.1394 44 11 //