MassBank Record: MSBNK-IPB_Halle-PB000472
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
//