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MassBank Record: PT106080

L-beta-homolysine-2HCl, (3S)-3,7-diaminoheptanoic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PT106080
RECORD_TITLE: L-beta-homolysine-2HCl, (3S)-3,7-diaminoheptanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-beta-homolysine-2HCl
CH$NAME: (3S)-3,7-diaminoheptanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Lysine
CH$FORMULA: C7H16N2O2
CH$EXACT_MASS: 160.217
CH$SMILES: C(CCN)CC(CC(=O)O)N
CH$IUPAC: InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)
CH$LINK: CAS 192003-02-4
CH$LINK: INCHIKEY PJDINCOFOROBQW-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.12897

PK$SPLASH: splash10-001i-9400000000-92f84698241be5fc584c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.0814 705.1 999
  144.1032 266.1 377
  161.129 73.81 105
//

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