ACCESSION: MSBNK-BGC_Munich-RP015401
RECORD_TITLE: 4-Methylvaleric acid; LC-ESI-QTOF; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$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$SPLASH: splash10-001i-9200000000-09a7414ba45392fc6a8f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0487 920 80
  68.049 44 3
  73.0643 438 38
  74.0601 50 4
  79.0535 290 25
  81.0693 11382 999
  97.0647 492 43
  99.0909 54 4
  101.0587 998 87
  117.0904 2354 206
//