MassBank Record: PB000471



 Aminocaproic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000471
RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 266
COMMENT: CONFIDENCE: confident structure

CH$NAME: Aminocaproic acid CH$NAME: 6-aminohexanoic acid CH$COMPOUND_CLASS: Natural Product; amino acid CH$FORMULA: C6H13NO2 CH$EXACT_MASS: 131.09463 CH$SMILES: C(CCC(=O)O)CCN CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N CH$LINK: KEGG C02378 CH$LINK: PUBCHEM CID:564
AC$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-9000000000-4b1019dc1efb41cf5840 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 39.024 430.318 42 41.040 2875.518 286 43.020 139.258 12 43.055 166.472 15 45.034 97.800 8 55.056 3182.524 317 67.056 907.835 89 68.051 398.427 38 69.071 10000.000 999 70.067 230.679 22 71.050 289.146 27 72.082 123.525 11 73.066 2308.706 229 77.039 753.481 74 79.055 4015.095 400 81.059 168.810 15 86.097 180.291 17 95.050 187.095 17 96.083 714.574 70 97.067 480.918 47 114.093 241.522 23 //