ACCESSION: MSBNK-IPB_Halle-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
CH$LINK: COMPTOX DTXSID0020070

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
//