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MassBank Record: PS060905

R-3-Amino-5-(methylthio)pentanoic acid hydrochloride, L-beta-homomethionine-HCl; LC-ESI-QQ; MS2

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

ACCESSION: PS060905
RECORD_TITLE: R-3-Amino-5-(methylthio)pentanoic acid hydrochloride, L-beta-homomethionine-HCl; 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 Peptech, BL842.
COMMENT: PRIMe compound in-house ID T0131
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$NAME: R-3-Amino-5-(methylthio)pentanoic acid hydrochloride
CH$NAME: L-beta-homomethionine-HCl
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Methionine
CH$FORMULA: C6H13NO2S
CH$EXACT_MASS: 163.24
CH$SMILES: CSCCC(CC(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
CH$LINK: CAS 75946-25-7
CH$LINK: PUBCHEM CID:5706673
CH$LINK: INCHIKEY QWVNCDVONVDGDV-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 164.17

PK$SPLASH: splash10-03di-9000000000-db4de8a3253193178952
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  34.0 1530.0 35
  35.0 1409.0 32
  42.0 1535.0 35
  43.0 3569.0 82
  45.0 2248.0 52
  55.0 4126.0 95
  56.0 18257.0 419
  57.0 1608.0 37
  60.0 18042.0 414
  61.0 43493.0 999
  72.0 1354.0 31
  85.0 1693.0 39
  86.0 1383.0 32
  87.0 1342.0 31
  103.0 1746.0 40
//

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