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MassBank Record: KO002160

6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002160
RECORD_TITLE: 6-Aminohexanoic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-014i-9000000000-e57b77ac2660e8633c45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  30.300 24752.5 1
  38.900 29703.0 2
  41.100 2306933.0 132
  43.200 301980.5 17
  44.100 287129.0 16
  44.800 79208.0 5
  52.800 29703.0 2
  55.200 2702973.0 155
  57.300 74257.5 4
  59.000 183168.5 11
  67.200 1440595.5 83
  68.000 534654.0 31
  69.200 17396057.0 999
  69.900 306931.0 18
  71.100 420792.5 24
  72.000 277228.0 16
  73.200 3831687.0 220
  76.900 1519803.5 87
  79.000 7054462.5 405
  80.000 59406.0 3
  81.300 198020.0 11
  84.000 282178.5 16
  85.200 64356.5 4
  86.200 227723.0 13
  87.300 658416.5 38
  94.300 49505.0 3
  95.000 287129.0 16
  96.100 1198021.0 69
  97.300 757426.5 43
  99.900 24752.5 1
  114.400 495050.0 28
  115.300 222772.5 13
//

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