ACCESSION: MSBNK-RIKEN-PR100092
RECORD_TITLE: DOPA; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 3,4-Dihydroxy-L-phenylalanine
CH$NAME: L-DOPA
CH$NAME: L-3-Hydroxytyrosine
CH$NAME: Levodopa
CH$NAME: 3-(3,4-Dihydroxyphenyl)-L-alanine
CH$NAME: DOPA
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₉H₁₁NO₄
CH$EXACT_MASS: 197.06881
CH$SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
CH$LINK: CAS 59-92-7
CH$LINK: CHEMSPIDER 5824
CH$LINK: KEGG C00355
CH$LINK: KNAPSACK C00001357
CH$LINK: PUBCHEM CID:6047
CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID9023209

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 198.0766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6t-0900000000-1c1c39a8880442ea18df
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.0549 1.886 105
  139.0439 4.324 240
  152.0725 10.64 592
  181.0503 2.121 118
  197.9391 2.087 116
  197.9795 1.679 93
  198.0766 17.97 999
//