ACCESSION: MSBNK-NAIST-KNA00576
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; 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
COMMENT: [Spectral] 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) and Glutathione disulfide (exact mass = 612.15196) and Guanosine (exact mass = 283.09167) and AMP (exact mass = 347.06308) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$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 MS
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$CHROMATOGRAPHY: RETENTION_TIME 5.478793 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 346.055267
PK$SPLASH: splash10-0002-0729111000-9a2cd1c2347fa062b079
PK$NUM_PEAK: 490
PK$PEAK: m/z int. rel.int.
106.042685 1918.872192 1
107.036611 21509.599609 6
107.050421 9779.497070 3
108.020604 6688.161133 2
108.021876 9517.774414 2
109.028122 3345.848877 1
109.029627 106121.632813 28
109.031348 3569.668213 1
110.033008 5042.726074 1
112.985735 3149.255127 1
121.029668 29367.376953 8
122.033553 3418.161133 1
122.035590 7188.720215 2
122.037628 236573.687500 62
122.039666 8002.126953 2
122.041704 2746.002441 1
123.040697 11447.003906 3
123.045338 37782.371094 10
123.047143 2156.435303 1
124.048352 2107.858154 1
126.031090 32177.796875 8
128.035194 15671.874023 4
133.011108 2435.925293 1
133.013427 4776.395996 1
133.015746 158728.359375 41
133.018064 5097.917969 1
134.019011 5567.020508 1
134.037479 42324.683594 11
134.039239 2459.982178 1
134.042757 4908.293457 1
134.045103 5284.576172 1
134.047448 199994.765625 52
134.049501 7621.515625 2
134.052140 2077.960205 1
134.061231 17225.253906 4
135.017958 2550.437988 1
135.039006 6387.146484 2
135.040488 7890.113281 2
135.042860 13684.593750 4
135.045232 472847.093750 123
135.047604 16637.001953 4
135.049976 11805.878906 3
135.051459 2644.608154 1
135.052941 1921.917114 1
135.072514 2497.565430 1
136.048501 35222.062500 9
137.024195 2290.243164 1
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196.061192 3587644.000000 936
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//