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MassBank Record: MSBNK-NAIST-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)

ACCESSION: MSBNK-NAIST-KNA00175
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS2; m/z:198.08; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID9023209

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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