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MassBank Record: PS060902

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: PS060902
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 20

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

PK$SPLASH: splash10-0udi-4900000000-e8582581aa56215f4ef1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  30.0 8385.0 33
  55.0 9376.0 37
  56.0 70004.0 277
  60.0 12049.0 48
  61.0 30680.0 122
  87.0 22256.0 88
  99.0 9817.0 39
  103.0 19676.0 78
  104.0 252105.0 999
  116.0 11547.0 46
  147.0 17072.0 68
  163.0 15188.0 60
  164.0 45849.0 182
//

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