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MassBank Record: KO000104

6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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