MassBank Record: RP015303



 Suberic 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: RP015303
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.087 min AC$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$SPLASH: splash10-014i-9000000000-d05f608ef6283dd0d04e PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 53.0381 106 39 65.0383 74 27 67.0537 244 91 69.0695 2654 999 73.028 72 27 77.0379 122 45 79.0535 78 29 83.0858 426 160 87.0556 82 30 87.0803 144 54 88.0751 124 46 91.0543 164 61 //