MassBank Record: PB000472



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

ACCESSION: PB000472
RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ar3-9000000000-37f51bccc6d2db70f2eb PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 39.024 2686.853 267 41.040 9738.876 972 43.020 449.993 43 43.055 501.748 49 45.035 771.945 76 51.025 191.558 18 53.042 776.314 76 55.057 10000.000 999 56.051 203.656 19 57.035 140.476 13 58.043 103.509 9 59.050 131.066 12 62.930 88.386 7 65.040 165.009 15 67.057 1190.348 118 68.051 552.158 54 69.071 4098.669 408 70.067 199.288 18 71.050 185.845 17 72.081 92.082 8 73.066 1683.694 167 77.039 3314.962 330 79.055 2266.770 225 80.052 189.206 17 81.058 250.706 24 95.051 633.150 62 96.083 152.574 14 105.046 171.394 16 //