MassBank Record: MSBNK-Keio_Univ-KO002159
ACCESSION: MSBNK-Keio_Univ-KO002159
RECORD_TITLE: 6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A053
CH$NAME: 6-Aminohexanoate
CH$NAME: Epsilcapramine
CH$NAME: 6-Aminohexanoic acid
CH$NAME: 6-Aminocaproic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H13NO2
CH$EXACT_MASS: 131.09463
CH$SMILES: NCCCCCC(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
CH$LINK: CAS
60-32-2
CH$LINK: CHEBI
32396
CH$LINK: KEGG
C02378
CH$LINK: NIKKAJI
J1.398F
CH$LINK: PUBCHEM
SID:5420
CH$LINK: INCHIKEY
SLXKOJJOQWFEFD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0020070
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02ta-9400000000-f654b53d07a97f719e19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
40.900 103960.5 3
43.000 59406.0 2
49.900 39604.0 1
55.300 440594.5 14
59.100 282178.5 9
59.800 24752.5 1
63.700 19802.0 1
67.000 524753.0 17
68.100 925743.5 30
69.100 28019830.0 909
69.900 173267.5 6
71.200 737624.5 24
72.100 564357.0 18
73.100 4920797.0 160
73.900 49505.0 2
77.000 138614.0 4
79.100 11920804.0 387
80.200 24752.5 1
81.000 49505.0 2
81.400 19802.0 1
83.100 69307.0 2
84.200 480198.5 16
84.900 272277.5 9
86.100 678218.5 22
87.200 1257427.0 41
87.700 39604.0 1
89.900 64356.5 2
96.100 9490108.5 308
97.100 10698030.5 347
100.200 158416.0 5
110.900 14851.5 1
112.800 29703.0 1
114.200 30797060.5 999
115.300 5138619.0 167
132.100 3618815.5 117
//
system version 2.2.6-SNAPSHOT