MassBank Record: PB000470



 Aminocaproic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000470
RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02ta-9400000000-538c560b9cc23892e021 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 41.040 218.653 20 55.056 251.182 24 67.056 243.456 23 68.051 359.949 34 69.071 10000.000 999 71.050 160.305 15 72.081 102.567 9 73.066 1648.691 163 79.055 3729.911 371 84.082 132.046 12 86.098 210.724 20 96.083 2621.296 261 97.067 3068.259 305 114.093 8824.193 881 115.077 757.205 74 132.103 1430.343 142 //