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MassBank Record: MSBNK-RIKEN_ReSpect-PS105501

3-Chloro-L-tyrosine hydrochloride, Tyr(3-Cl) ; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS105501
RECORD_TITLE: 3-Chloro-L-tyrosine hydrochloride, Tyr(3-Cl) ; 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, C5897.
COMMENT: PRIMe compound in-house ID N0113
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$NAME: 3-Chloro-L-tyrosine hydrochloride
CH$NAME: Tyr(3-Cl)
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Tyrosine
CH$FORMULA: C9H10ClNO3
CH$EXACT_MASS: 215.636
CH$SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
CH$IUPAC: InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)
CH$LINK: CAS 7423-93-0
CH$LINK: PUBCHEM CID:110992
CH$LINK: INCHIKEY ACWBBAGYTKWBCD-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 216.21

PK$SPLASH: splash10-014i-0090000000-5b1604c026edd80731f0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  170.0 11331.0 75
  199.0 6732.0 45
  215.0 15121.0 100
  216.0 150603.0 999
  217.0 5054.0 34
//

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