ACCESSION: MSBNK-BGC_Munich-RP015402
RECORD_TITLE: 4-Methylvaleric 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 154

CH$NAME: 4-Methylvaleric acid
CH$NAME: 4-methylpentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.0837
CH$SMILES: CC(C)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
CH$LINK: CAS 646-07-1
CH$LINK: CHEBI 74903
CH$LINK: LIPIDMAPS LMFA01020076
CH$LINK: PUBCHEM CID:12587
CH$LINK: INCHIKEY FGKJLKRYENPLQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12067
CH$LINK: COMPTOX DTXSID8060951

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$CHROMATOGRAPHY: RETENTION_TIME 3.871 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 81.0692
MS$FOCUSED_ION: PRECURSOR_M/Z 117.091
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$SPLASH: splash10-001i-9000000000-38ab740b75f1ee9f2c50
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  61.0285 40 28
  73.0642 506 365
  77.0478 40 28
  80.0588 50 36
  81.0692 1384 999
  83.0488 220 158
  97.0639 168 121
//