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MassBank Record: KO002161

6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002161
RECORD_TITLE: 6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05ox-9000000000-f6e6dd1b173059338d41
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.000 123762.5 36
  41.300 3405944.0 999
  43.100 366337.0 107
  44.000 297030.0 87
  45.000 158416.0 46
  53.000 99010.0 29
  55.200 2925745.5 858
  56.300 24752.5 7
  65.300 39604.0 12
  67.100 544555.0 160
  68.000 297030.0 87
  69.200 2009903.0 590
  70.000 133663.5 39
  71.800 44554.5 13
  73.000 737624.5 216
  76.900 1608912.5 472
  79.000 1153466.5 338
  80.200 89109.0 26
  81.200 84158.5 25
  85.100 59406.0 17
  94.400 29703.0 9
  95.100 94059.5 28
  96.200 133663.5 39
  97.400 54455.5 16
  115.300 14851.5 4
//

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