ACCESSION: MSBNK-BGC_Munich-RP015202
RECORD_TITLE: Isovaleric 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 152

CH$NAME: Isovaleric acid
CH$NAME: 3-methylbutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.0681
CH$SMILES: CC(C)CC(O)=O
CH$IUPAC: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 503-74-2
CH$LINK: CHEBI 28484
CH$LINK: KEGG C08262
CH$LINK: LIPIDMAPS LMFA01020181
CH$LINK: PUBCHEM CID:10430
CH$LINK: INCHIKEY GWYFCOCPABKNJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10001
CH$LINK: COMPTOX DTXSID5029182

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$CHROMATOGRAPHY: RETENTION_TIME 3.275 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 85.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 103.0754
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$SPLASH: splash10-0nmi-9300000000-efcb74e7796ba9769f97
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.0646 42 582
  61.0393 72 999
  103.0756 44 610
//