ACCESSION: MSBNK-IPB_Halle-PB000469
RECORD_TITLE: Aminocaproic acid; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03e9-2900000000-5a4b7c29f57f4a21bbf1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.051 69.926 5
  69.071 1393.012 138
  73.066 298.676 28
  79.055 547.193 53
  96.083 847.508 83
  97.067 1490.204 148
  114.093 10000.000 999
  115.077 1352.537 134
  132.103 7473.020 746
//