ACCESSION: MSBNK-RIKEN_ReSpect-PT101550
RECORD_TITLE: L-DOPA, 3-(3,4-Dihydroxyphenyl)-L-alanine, L-3-Hydroxytyrosine, Levodopa, 3,4-Dihydroxy-L-phenylalanine, (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: L-DOPA
CH$NAME: 3-(3,4-Dihydroxyphenyl)-L-alanine
CH$NAME: L-3-Hydroxytyrosine
CH$NAME: Levodopa
CH$NAME: 3,4-Dihydroxy-L-phenylalanine
CH$NAME: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Phenylalanine
CH$FORMULA: C₉H₁₁NO₄
CH$EXACT_MASS: 197.19
CH$SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
CH$IUPAC: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
CH$LINK: CAS 59-92-7
CH$LINK: INCHIKEY WTDRDQBEARUVNC-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 198.0766

PK$SPLASH: splash10-0002-0900000000-df116b84981cf4a1371a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  152.0717 14.11 104
  181.0496 8.209 61
  198.0766 135.2 999
//