ACCESSION: MSBNK-RIKEN_ReSpect-PS097102
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 20

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

PK$SPLASH: splash10-003r-7900000000-28847bb8de8237a0d4cf
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0 3576.0 80
  56.0 5192.0 116
  74.0 5133.0 114
  81.0 7290.0 162
  82.0 44842.0 999
  83.0 1619.0 36
  84.0 3983.0 89
  99.0 3921.0 87
  100.0 22605.0 504
  127.0 8996.0 200
  128.0 42001.0 936
  145.0 1637.0 36
  146.0 2405.0 54
  162.0 4423.0 99
  163.0 10315.0 230
//