ACCESSION: MSBNK-IPB_Halle-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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
//