MassBank Record: RP015802



 3-Methyladipic 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: RP015802
RECORD_TITLE: 3-Methyladipic acid; LC-ESI-QTOF; MS2; CE: 20; 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 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 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: splash10-0002-9300000000-8e5c49a124fb257660ff PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 67.0538 212 48 71.0486 68 15 71.0849 48 10 80.0588 36 8 81.0076 72 16 81.0696 330 75 97.0644 4390 999 98.0678 336 76 105.0457 64 14 107.001 48 10 107.0483 52 11 115.0754 1124 255 125.059 368 83 126.0641 46 10 143.0691 502 114 //