MassBank Record: KNA00576



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

ACCESSION: KNA00576
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; 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
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$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N
AC$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 0.1%formate-water / 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 1 138.980092 13652.759766 4 139.007027 6460.337402 2 140.046398 3056.156250 1 143.046144 34356.664063 9 149.946027 2457.687256 1 150.010224 4684.875977 1 150.029665 1952.321655 1 150.032789 3934.725586 1 150.033831 4169.166016 1 150.035220 3694.735352 1 150.036609 9920.286133 3 150.039387 26790.359375 7 150.042164 951016.062500 248 150.044942 30526.863281 8 150.047720 9810.898438 3 150.049457 4030.194824 1 150.051193 3311.560059 1 150.055707 31352.904297 8 150.074115 4681.484863 1 150.980251 27424.277344 7 151.026177 2580.307861 1 151.039152 12527.754883 3 151.045465 40667.972656 11 152.071616 20844.478516 5 153.066748 4325.962891 1 155.082528 2039.532349 1 160.007336 4763.040527 1 164.071531 2258.918213 1 166.036971 2610.136475 1 166.975061 4028.290527 1 177.033487 3119.082764 1 179.031497 2660.663086 1 179.035118 136881.406250 36 179.038739 3220.040283 1 180.038190 6403.127930 2 182.031736 2149.655518 1 186.018759 12911.674805 3 188.015779 2077.880127 1 191.019518 2033.412476 1 192.990906 16737.087891 4 195.822305 3039.668457 1 195.917600 7246.819336 2 195.997412 2159.532227 1 196.013483 17127.402344 4 196.019187 2698.447021 1 196.023335 2943.473877 1 196.026446 2706.414795 1 196.030594 2529.349854 1 196.032669 3638.951172 1 196.035780 5799.840820 2 196.036817 5377.266602 1 196.039929 4277.789063 1 196.042522 4928.567383 1 196.045115 4609.091309 1 196.047189 14002.030273 4 196.048745 14195.606445 4 196.050819 15458.105469 4 196.052894 35522.613281 9 196.054968 20260.929688 5 196.057043 87100.656250 23 196.061192 3587644.000000 936 196.065342 102764.781250 27 196.069491 34930.929688 9 196.072085 14286.144531 4 196.074160 15244.277344 4 196.076234 7325.532715 2 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10234.985352 3 259.056766 14986.644531 4 264.048921 3081.175293 1 267.073216 2182.933350 1 272.088771 82747.828125 22 273.092113 5953.449219 2 275.017262 5052.687988 1 280.860416 3178.123779 1 281.837608 2567.651367 1 282.002162 5472.102539 1 282.063012 5166.172363 1 282.066592 4729.941406 1 282.070172 12187.397461 3 282.073752 5559.205078 1 282.077333 29564.587891 8 282.084493 1429787.375000 373 282.091654 34629.214844 9 282.098815 11075.953125 3 282.103291 5044.230469 1 282.107767 5009.490234 1 282.110453 2648.625244 1 282.166860 5357.706543 1 282.331703 2350.022705 1 283.081584 16289.041016 4 283.087883 131233.921875 34 283.094182 3310.545410 1 284.087589 5439.851563 1 284.091208 2843.398682 1 288.065005 3288.087646 1 294.029023 16853.376953 4 294.038549 12126.013672 3 298.870761 1949.208374 1 301.083267 2953.534180 1 301.091163 152348.625000 40 301.099060 3790.564941 1 302.088604 3222.268799 1 302.094556 13043.660156 3 304.060343 28180.367188 7 306.068648 5155.842285 1 306.076742 270015.375000 70 306.084835 6150.409180 2 307.072645 1944.674927 1 307.079762 20822.619141 5 308.072396 6346.995117 2 310.053591 4688.344727 1 312.030005 2677.090332 1 318.061114 8411.903320 2 328.036793 2498.249023 1 328.044651 180739.859375 47 328.053631 3353.789795 1 328.089557 7602.868164 2 329.042614 2141.832275 1 329.048253 13230.048828 3 330.060999 1949.697876 1 336.076142 2762.270508 1 338.048474 7565.140625 2 338.952127 2289.222656 1 341.952384 3190.188965 1 345.079837 2055.836670 1 345.718976 6152.887695 2 345.906081 2324.389648 1 345.943763 13174.355469 3 345.965646 2027.555542 1 345.976588 2195.466553 1 345.983883 2395.453857 1 345.988746 3154.945068 1 345.996042 4049.330566 1 345.999690 3367.143555 1 346.004554 3613.295410 1 346.009418 4419.915527 1 346.017930 4202.917969 1 346.022794 11899.779297 3 346.026442 12576.243164 3 346.031307 11637.596680 3 346.036171 27746.943359 7 346.045901 71828.414063 19 346.055630 3828292.000000 999 346.065360 81004.921875 21 346.071442 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