MassBank Record: RP015301



 Suberic 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: RP015301
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 153

CH$NAME: Suberic acid CH$NAME: Octanedioic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C8H14O4 CH$EXACT_MASS: 174.0892 CH$SMILES: OC(=O)CCCCCCC(O)=O CH$IUPAC: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 505-48-6 CH$LINK: CHEBI 9300 CH$LINK: KEGG C08278 CH$LINK: LIPIDMAPS LMFA01170001 CH$LINK: PUBCHEM CID:10457 CH$LINK: INCHIKEY TYFQFVWCELRYAO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10025
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$CHROMATOGRAPHY: RETENTION_TIME 3.087 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 85.0582 MS$FOCUSED_ION: PRECURSOR_M/Z 175.0965 MS$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$SPLASH: splash10-056r-1900000000-46f86ddff84fa19ca173 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 48.9918 38 2 55.018 56 3 61.0028 78 4 62.06 38 2 63.0314 56 3 64.0051 58 3 69.0181 66 3 72.0204 44 2 73.0767 74 4 79.0537 62 3 80.0212 50 2 83.085 6710 389 84.0806 70 4 87.0555 120 6 87.0813 100 5 93.0693 36 2 95.0457 84 4 95.0847 64 3 97.064 136 7 101.0595 36 2 105.0427 120 6 111.0799 2668 154 112.0529 44 2 112.0841 140 8 113.0563 52 3 119.992 50 2 120.0788 58 3 121.0278 60 3 126.0422 60 3 127.0051 42 2 129.1027 60 3 136.0757 98 5 139.075 256 14 146.0226 70 4 155.1181 68 3 157.085 15104 876 158.0887 1070 62 170.0691 44 2 172.997 90 5 175.0954 17210 999 177.0989 222 12 //