MassBank Record: MSBNK-IPB_Halle-PB000471
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
//