MassBank Record: KNA00284



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

ACCESSION: KNA00284
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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 NAD+ (exact mass = 663.10912) and Cytidine (exact mass = 243.08552) 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.475342 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 244.092560
PK$SPLASH: splash10-0007-0970100000-0f747f49b6021ce91283 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 102.091007 54009.109375 1 112.029549 78272.375000 1 112.044557 44439.960938 1 112.046797 86055.648438 1 112.048589 225556.578125 3 112.050382 16555913.000000 198 112.051726 201198.156250 2 112.052174 229627.140625 3 112.053742 106673.906250 1 112.070996 79743.703125 1 113.034053 103705.976563 1 113.047219 48039.562500 1 113.053350 308708.343750 4 113.054485 48687.878906 1 123.043741 86458.078125 1 123.055085 2535783.000000 30 124.058233 43593.878906 1 135.043820 87288.664063 1 139.038624 316590.062500 4 152.070362 1976676.125000 24 158.096003 43338.191406 1 162.076016 1437566.500000 17 163.132671 47902.917969 1 171.149125 569249.750000 7 174.127584 348882.000000 4 179.063200 60504.058594 1 181.049704 1823821.625000 22 182.052360 76561.726563 1 182.984796 135994.359375 2 187.126060 66467.015625 1 194.117984 980602.062500 12 196.060913 436963.531250 5 197.270009 69710.414063 1 197.799125 65800.171875 1 197.930554 106977.773438 1 197.983688 68062.390625 1 198.027369 298978.968750 4 198.050004 49689.449219 1 198.051583 51520.812500 1 198.054216 54089.527344 1 198.056322 82424.359375 1 198.057375 47036.445313 1 198.058428 42437.425781 1 198.060534 61336.187500 1 198.062640 182800.968750 2 198.064746 110668.671875 1 198.065799 146749.203125 2 198.067905 358595.500000 4 198.071590 924979.437500 11 198.075803 77822056.000000 933 198.079489 778846.687500 9 198.080542 810037.812500 10 198.084228 358448.531250 4 198.086861 136008.625000 2 198.088967 132197.281250 2 198.092654 59678.457031 1 198.093707 69255.929688 1 198.094760 48380.652344 1 198.096340 58390.957031 1 198.100026 74005.273438 1 198.102660 44533.839844 1 198.124255 299059.281250 4 198.168509 61453.652344 1 198.221739 109794.304688 1 198.307163 42852.207031 1 198.353589 72527.046875 1 198.886544 65262.105469 1 199.073161 77137.726563 1 199.074753 66015.078125 1 199.078997 7333977.000000 88 199.082181 83156.507813 1 199.083242 79806.671875 1 199.179311 47662.500000 1 200.079676 382538.750000 5 210.075901 53772.515625 1 222.112313 95572.437500 1 224.127985 177034.546875 2 242.990493 67625.640625 1 243.713994 56990.433594 1 243.893756 105068.687500 1 243.966436 74073.539063 1 244.026187 276194.437500 3 244.044189 44626.406250 1 244.049950 45868.660156 1 244.058592 66505.398438 1 244.061472 49685.898438 1 244.062913 56442.722656 1 244.065793 75135.734375 1 244.067234 58480.054688 1 244.070115 42267.316406 1 244.071555 66424.226563 1 244.074436 176354.921875 2 244.077317 128669.820313 2 244.078758 136141.656250 2 244.081639 354256.062500 4 244.086681 887597.187500 11 244.092443 83332752.000000 999 244.098926 798980.000000 10 244.103969 324924.812500 4 244.107571 142007.359375 2 244.109732 131427.875000 2 244.114775 55572.882813 1 244.116936 64115.933594 1 244.118377 49465.531250 1 244.120538 65473.003906 1 244.124861 71649.523438 1 244.129184 42170.847656 1 244.158726 277785.781250 3 244.219269 61580.535156 1 244.292095 105229.585938 1 244.408972 45599.750000 1 244.472496 71894.320313 1 245.075763 251116.515625 3 245.090258 288439.562500 3 245.095331 7974723.000000 96 245.101854 72836.015625 1 245.201906 75254.453125 1 246.095661 467044.718750 6 332.561263 2865881.000000 34 333.062421 375669.875000 5 333.562411 58423.601563 1 391.282894 356144.500000 4 395.142987 789835.250000 9 395.150405 47582.730469 1 396.146347 114718.828125 1 414.231646 64534.542969 1 441.159953 1533499.625000 18 442.162777 136874.296875 2 487.145866 47951.792969 1 487.162114 138451.250000 2 487.178362 16665519.000000 200 487.190549 116193.984375 1 487.194611 112506.601563 1 487.208829 60559.542969 1 488.181230 2937618.750000 35 489.181068 200066.734375 2 542.064814 46896.429688 1 588.349282 102647.218750 1 634.366158 52090.886719 1 635.369295 44365.460938 1 664.090042 60386.023438 1 664.115903 10200422.000000 122 664.135299 82352.695313 1 664.144998 56592.644531 1 665.119170 1872166.750000 22 666.121465 220415.703125 3 762.649482 212884.328125 3 763.150980 161765.843750 2 861.184654 480490.187500 6 861.686096 113009.500000 1 862.187976 163026.234375 2 884.195569 42009.054688 1 907.201166 254506.718750 3 908.203272 78810.523438 1 959.713628 52071.027344 1 960.725266 48707.308594 1 982.728578 91721.312500 1 1094.200228 56450.980469 1 1094.706314 70798.000000 1 1095.205906 49559.785156 1 1327.228365 262267.562500 3 1328.233570 138124.125000 2 1329.230764 45415.339844 1 //