ACCESSION: MSBNK-NAIST-KNA00577
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS2; m/z:196.06; NEG
DATE: 2016.01.19 (Created 2009.11.18, 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 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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//