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MassBank Record: MSBNK-RIKEN_ReSpect-PT110550

(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid, 3-Chloro-L-tyrosine hydrochloride, Tyr(3-Cl) ; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT110550
RECORD_TITLE: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid, 3-Chloro-L-tyrosine hydrochloride, Tyr(3-Cl) ; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
CH$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: INCHIKEY ACWBBAGYTKWBCD-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 216.04272

PK$SPLASH: splash10-00di-0900000000-354e1f85ecfd24c7ac67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  106.0662 60.62 123
  125.0168 103.4 209
  129.0109 69.91 142
  134.061 139.7 283
  135.0687 234.8 475
  153.0109 104.5 212
  157.0058 137.1 278
  170.038 493.4 999
  181.0066 52.65 107
  199.0165 116.6 236
  216.0427 68.24 138
//

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