MassBank Record: RP015312



 Suberic 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: RP015312
RECORD_TITLE: Suberic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 3.095 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 173.0825 MS$FOCUSED_ION: PRECURSOR_M/Z 173.0819 MS$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$SPLASH: splash10-03e9-7900000000-85eccdfcfdc07cea0aa1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 57.0347 2722 224 59.0142 160 13 67.0555 68 5 69.0351 50 4 81.0346 192 15 83.0504 9982 822 84.054 206 16 95.0499 46 3 109.0664 528 43 110.0706 100 8 111.0822 12130 999 112.0854 520 42 173.0829 1944 160 //