MassBank Record: RP015803



 3-Methyladipic 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: RP015803
RECORD_TITLE: 3-Methyladipic 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 158

CH$NAME: 3-Methyladipic acid CH$NAME: 3-methylhexanedioic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H12O4 CH$EXACT_MASS: 160.0736 CH$SMILES: CC(CCC(O)=O)CC(O)=O CH$IUPAC: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11) CH$LINK: CAS 623-82-5 CH$LINK: CHEBI 68503 CH$LINK: LIPIDMAPS LMFA01170095 CH$LINK: PUBCHEM CID:12292 CH$LINK: INCHIKEY SYEOWUNSTUDKGM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11789
AC$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 2.711 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 69.0688 MS$FOCUSED_ION: PRECURSOR_M/Z 161.0808 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: splash10-0a4j-9000000000-1a0359712ee6596ba32d PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 55.0177 164 999 59.0494 86 523 95.0485 40 243 97.0284 42 255 97.0642 146 889 //