ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 11789
CH$LINK: COMPTOX DTXSID40863090

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
//