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MassBank Record: KO002159

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: 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
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  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
//

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