MassBank Record: KNA00175



 DOPA; LC-ESI-ITFT; MS2; m/z:198.08; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00175
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS2; m/z:198.08; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 3,4-Dihydroxy-L-phenylalanine CH$NAME: L-Dopa CH$NAME: 3-Hydroxy-L-tyrosine CH$NAME: L-beta-(3,4-Dihydroxyphenyl)alanine CH$NAME: Levodopa CH$NAME: Dihydroxy-L-phenylalanine CH$NAME: DOPA CH$COMPOUND_CLASS: Natural Product 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: CHEBI 15765 CH$LINK: KEGG C00355 CH$LINK: KNAPSACK C00001357 CH$LINK: NIKKAJI J9.225H CH$LINK: PUBCHEM 3648 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.499893 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 181.016403 MS$FOCUSED_ION: PRECURSOR_M/Z 198.08
PK$SPLASH: splash10-001i-0900000000-2c310034a1a871502b4c PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 135.179398 9382.853516 8 137.181961 662.583313 1 139.123596 14346.746094 12 152.121994 537871.312500 451 153.059097 696.279297 1 155.208755 781.298523 1 162.223328 889.860107 1 163.052231 10048.193359 8 181.016403 1190343.125000 999 //