MassBank Record: KNA00173



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

ACCESSION: KNA00173
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 Guanine (exact mass = 151.04941) and Guanosine (exact mass = 283.09167) 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$CHROMATOGRAPHY: RETENTION_TIME 5.489702 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 152.056686
PK$SPLASH: splash10-0f6t-0911000000-796795c7db2b08bebd65 PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 110.034570 41309.742188 1 119.034826 55626.945313 1 123.043741 56237.593750 1 128.045383 63057.332031 1 135.030186 75840.890625 1 135.044117 81923.367188 1 136.034240 85269.492188 1 136.054621 57454.585938 1 136.056420 98557.046875 1 136.059418 198973.390625 3 136.060017 191814.125000 2 136.061516 16314216.000000 206 136.063614 252534.281250 3 136.064514 157242.062500 2 136.066313 83510.015625 1 136.067212 61499.589844 1 136.069011 42035.867188 1 136.089100 95828.117188 1 137.045596 105615.664063 1 137.058627 140296.000000 2 137.064992 753502.500000 10 139.038624 308885.343750 4 149.023935 43859.617188 1 151.514362 62012.496094 1 151.874319 76734.289063 1 151.958847 118990.531250 2 151.996005 75701.500000 1 152.024325 422746.031250 5 152.031052 42401.492188 1 152.033885 51463.207031 1 152.034947 77445.320313 1 152.038842 110687.054688 1 152.039905 97583.687500 1 152.042029 41412.531250 1 152.044154 144822.187500 2 152.046279 149372.796875 2 152.048404 239585.343750 3 152.050528 432266.875000 5 152.051945 177641.218750 2 152.054070 1022321.875000 13 152.054778 917216.312500 12 152.056549 79086272.000000 999 152.059028 1131560.500000 14 152.060091 755524.187500 10 152.062216 401309.843750 5 152.063278 250941.062500 3 152.064341 145231.328125 2 152.065404 220915.062500 3 152.067175 306660.281250 4 152.069654 107268.109375 1 152.070717 41573.460938 1 152.072842 68616.343750 1 152.074259 113875.140625 1 152.078155 57783.117188 1 152.079218 54183.187500 1 152.082052 51145.535156 1 152.086303 43218.402344 1 152.089137 418726.218750 5 152.117838 70716.070313 1 152.154700 125043.718750 2 152.239107 88216.164063 1 152.601651 65376.816406 1 153.040204 983531.562500 12 153.053436 1068951.375000 14 153.055582 52743.835938 1 153.056655 66722.531250 1 153.059516 4129385.000000 52 153.061662 54939.289063 1 153.062735 39872.105469 1 153.072751 49340.316406 1 158.002552 60415.140625 1 163.132671 44766.503906 1 167.056156 118325.125000 1 171.149125 573305.875000 7 172.976690 49514.449219 1 174.127584 342933.093750 4 181.049244 1459745.250000 18 182.052360 50535.375000 1 182.081130 66450.882813 1 182.984796 187189.953125 2 187.126544 51066.769531 1 193.068373 79986.835938 1 194.117984 945054.187500 12 195.121081 48329.328125 1 196.060913 341471.343750 4 197.270009 60678.160156 1 197.804905 54937.386719 1 197.930028 92531.914063 1 197.985793 58324.378906 1 198.027369 342011.687500 4 198.037370 47414.035156 1 198.043687 55342.859375 1 198.048951 95113.835938 1 198.051057 79651.101563 1 198.054216 46723.968750 1 198.057375 114842.007813 1 198.058428 97725.562500 1 198.060534 123480.343750 2 198.063693 200102.640625 3 198.066852 387031.281250 5 198.068958 158860.734375 2 198.071590 867483.562500 11 198.075803 75150976.000000 949 198.079489 942905.625000 12 198.081068 609453.937500 8 198.084228 352044.843750 4 198.085808 228119.453125 3 198.087387 127823.062500 2 198.088967 183597.093750 2 198.090547 115904.281250 1 198.092127 90487.734375 1 198.093707 88551.187500 1 198.095287 100704.273438 1 198.100026 61351.050781 1 198.102133 83915.101563 1 198.107926 54337.226563 1 198.108980 42961.175781 1 198.124255 342848.031250 4 198.166401 62380.339844 1 198.221739 92637.179688 1 198.347257 73546.093750 1 198.886544 58793.511719 1 199.072100 54589.566406 1 199.074753 78420.984375 1 199.078997 6963372.000000 88 199.082181 88631.703125 1 199.083773 54240.656250 1 199.179311 48871.304688 1 200.079676 400091.000000 5 210.075326 268255.093750 3 222.111688 74483.421875 1 224.127351 136686.656250 2 268.102546 49474.636719 1 269.086994 40845.320313 1 284.016287 74140.570313 1 284.077775 42329.398438 1 284.083202 73958.343750 1 284.092246 206048.171875 3 284.099482 18977848.000000 240 284.104909 233775.484375 3 284.107622 144220.406250 2 284.113050 77186.539063 1 284.116668 46814.550781 1 284.181808 73061.570313 1 285.095216 80100.351563 1 285.101581 1499269.125000 19 286.105336 47000.933594 1 287.110725 515994.531250 7 287.114400 60417.539063 1 303.098233 64451.394531 1 303.106207 6417181.500000 81 303.112188 63608.285156 1 304.102420 95609.992188 1 304.108430 320705.031250 4 306.201714 54845.921875 1 307.083094 3441325.000000 43 307.583792 252490.625000 3 308.079586 146949.031250 2 308.581700 40225.375000 1 314.090170 42142.593750 1 330.057635 107933.328125 1 348.069074 1169676.625000 15 349.072120 48111.507813 1 349.115240 95976.890625 1 349.125097 9307370.000000 118 349.132490 92529.335938 1 349.136187 54122.113281 1 350.121578 67900.281250 1 350.127766 859348.125000 11 391.282894 356096.500000 4 392.284786 81614.281250 1 395.142987 386367.281250 5 396.146347 63481.300781 1 419.151054 42655.988281 1 420.135037 44081.484375 1 435.147156 2840908.500000 36 436.150183 209851.843750 3 454.153607 96640.242188 1 466.153760 113541.031250 1 481.167718 3234682.250000 41 482.168074 360448.406250 5 483.171552 42668.808594 1 499.116803 137736.093750 2 567.189834 629628.437500 8 568.191334 99815.390625 1 586.193379 56421.632813 1 588.349282 86413.570313 1 613.157071 1211504.375000 15 614.159174 141931.734375 2 631.161253 65659.140625 1 764.207335 52836.988281 1 764.255221 76007.335938 1 896.251120 83101.476563 1 //