ACCESSION: MSBNK-RIKEN_ReSpect-PS097104
RECORD_TITLE: 5-Hydroxy-Lys, 2,6-Diamino-5-hydroxyhexanoic acid , 2,6-Diamino-5-hydroxycaproic acid, DL-5-Hydroxylysine hydrochloride; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, H0377.
COMMENT: PRIMe compound in-house ID N0029
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 5-Hydroxy-Lys
CH$NAME: 2,6-Diamino-5-hydroxyhexanoic acid
CH$NAME: 2,6-Diamino-5-hydroxycaproic acid
CH$NAME: DL-5-Hydroxylysine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Lysine
CH$FORMULA: C₆H₁₄N₂O₃
CH$EXACT_MASS: 162.189
CH$SMILES: C(CC(C(=O)O)N)C(CN)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$LINK: PUBCHEM CID:1029
CH$LINK: INCHIKEY YSMODUONRAFBET-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 163.21

PK$SPLASH: splash10-0a4i-9000000000-8cc60d4f77095b7d3017
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  30.0 1589.0 33
  42.0 1725.0 36
  54.0 9190.0 192
  55.0 47813.0 999
  56.0 24642.0 515
  74.0 2460.0 51
  82.0 23153.0 484
  100.0 2189.0 46
//