MassBank Record: RP023903



 Perlargonic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 7866
AC$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 //