ACCESSION: MSBNK-RIKEN-PR100222
RECORD_TITLE: 6-Aminohexanoic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 6-Aminohexanoic acid
CH$NAME: EACA
CH$NAME: 6-Aca
CH$NAME: 6-Ahx
CH$NAME: ACS
CH$NAME: 6-Aminohexanoate
CH$NAME: epsilon-Amino-n-caproic acid
CH$NAME: Epsilcapramine
CH$NAME: 6-Aminocaproic acid
CH$NAME: Acepramine
CH$NAME: Caprolisin
CH$NAME: Epsilcapramin
CH$NAME: Hemocaprol
CH$NAME: epsilon-Leucin
CH$NAME: Respramin
CH$COMPOUND_CLASS: Amino acids
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: CHEMSPIDER 548
CH$LINK: KEGG C02378
CH$LINK: LIPIDMAPS LMFA01100035
CH$LINK: PUBCHEM CID:564
CH$LINK: INCHIKEY SLXKOJJOQWFEFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020070

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 132.10242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02t9-8900000000-bf129c99e91c701b7637
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0708 1063 859
  73.0656 183.3 148
  79.0552 436.6 353
  96.0819 308.5 249
  97.0662 158.3 128
  114.0916 1236 999
  115.0771 169 137
  115.9660 155.2 125
  132.1024 626.7 507
//