MassBank Record: KNA00577



 DOPA; LC-ESI-ITFT; MS2; m/z:196.06; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00577
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS2; m/z:196.06; NEG
DATE: 2016.01.19 (2009.11.18, 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.492935 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 179.002243 MS$FOCUSED_ION: PRECURSOR_M/Z 196.06
PK$SPLASH: splash10-004i-0900000000-c8095a31ed4b3dbbc646 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 72.027634 519.724121 27 81.011444 19.803352 1 91.113022 20.949923 1 107.103424 56.099869 3 109.124542 489.926392 25 122.010696 341.538147 18 123.102570 292.360535 15 124.178650 154.212234 8 125.033691 13.247167 1 134.106293 1640.938965 85 135.055786 8422.126953 436 150.138519 167.860138 9 152.056534 8099.336914 419 179.002243 19311.572266 999 //