MassBank Record: RP015203



 Isovaleric acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP015203
RECORD_TITLE: Isovaleric acid; LC-ESI-QTOF; MS2; CE: 40; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-014i-9000000000-871b21c20bba686fb915 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 66.0425 38 999 //