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MassBank Record: MSBNK-RIKEN-PR100837

DL-5-Hydroxylysine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100837
RECORD_TITLE: DL-5-Hydroxylysine; 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$NAME: DL-5-Hydroxylysine
CH$NAME: 5-Hydroxy-Lys
CH$NAME: 2,6-Diamino-5-hydroxycaproic acid
CH$NAME: 2,6-Diamino-5-hydroxyhexanoic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C6H14N2O3
CH$EXACT_MASS: 162.10044
CH$SMILES: NCC(O)CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
CH$LINK: CAS 1190-94-9
CH$LINK: CHEMSPIDER 1002
CH$LINK: PUBCHEM CID:1029
CH$LINK: INCHIKEY YSMODUONRAFBET-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 161.09264
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-19686967ee32b3e868fb
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  115.0874 26.8 111
  125.0718 13.79 57
  143.0823 33.25 138
  143.8905 41.62 173
  160.8430 36.64 152
  160.8926 98.87 411
  161.0926 240.6 999
//

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