MassBank Record: MSBNK-Keio_Univ-KO000104
ACCESSION: MSBNK-Keio_Univ-KO000104
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: 6-Aminocaproic acid
CH$NAME: Epsilcapramine
CH$NAME: 6-Aminohexanoic 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-1900000000-a5934cb182440e097505
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
58.300 2232675.5 106
82.100 267327.0 13
84.300 54455.5 3
85.200 19802.0 1
85.900 39604.0 2
88.300 1544556.0 73
112.400 79208.0 4
127.900 1886140.5 89
129.300 138614.0 7
130.000 21128734.0 999
//
system version 2.2.6-SNAPSHOT