MassBank Record: RP023901



 Perlargonic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 7866
AC$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 //