MassBank Record: KNA00684



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

ACCESSION: KNA00684
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 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) 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$CHROMATOGRAPHY: RETENTION_TIME 5.468357 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 540.053894
PK$SPLASH: splash10-0006-0502193020-497bfad7ba247159ca00 PK$NUM_PEAK: 322 PK$PEAK: m/z int. rel.int. 107.050421 11756.136719 1 108.021876 12456.194336 1 109.027907 9722.280273 1 109.029627 146999.875000 16 109.031563 7156.536133 1 109.040813 36779.816406 4 115.003889 12924.208984 1 121.029416 31065.375000 3 122.033553 4865.864746 1 122.035590 9726.605469 1 122.037628 265479.562500 29 122.039920 12193.865234 1 123.040697 10116.721680 1 123.045080 40765.242188 4 133.009659 5859.468750 1 133.011978 17146.609375 2 133.014296 374250.187500 40 133.016905 15710.739258 2 134.017545 11211.724609 1 134.037186 41015.394531 4 134.047155 33720.734375 4 134.060937 15100.338867 2 135.037820 4768.936035 1 135.039302 8990.628906 1 135.039895 8271.180664 1 135.042860 20567.974609 2 135.045232 506999.906250 54 135.047604 21283.386719 2 135.050273 6506.767090 1 136.048501 31465.214844 3 150.056055 30772.988281 3 152.046464 5895.978516 1 152.071616 19815.625000 2 153.030618 10030.578125 1 158.925325 82687.531250 9 174.979931 14635.611328 2 176.935622 5030.393066 1 179.035118 108203.484375 12 180.038190 9169.537109 1 192.990906 22311.289063 2 196.013483 15326.967773 2 196.026446 6055.388184 1 196.028002 6421.435059 1 196.037854 5449.326172 1 196.043040 11882.738281 1 196.047708 21227.787109 2 196.052375 50770.238281 5 196.057043 144003.781250 15 196.061192 3895626.250000 418 196.065342 137336.906250 15 196.070010 45166.207031 5 196.074160 16798.503906 2 196.078309 10437.833008 1 196.083497 4836.720703 1 196.085572 6103.597656 1 196.094910 5808.167969 1 196.096985 6286.834473 1 196.108918 15590.765625 2 196.204423 7250.291016 1 197.058229 7493.668945 1 197.060319 9165.776367 1 197.064500 295126.500000 32 197.069204 8072.470215 1 198.064996 15644.013672 2 198.067103 13216.938477 1 211.000984 48984.214844 5 218.043122 17903.160156 2 232.037829 23750.279297 3 234.034630 6885.040039 1 242.066650 10477.867188 1 242.071631 11285.137695 1 242.078035 352089.000000 38 242.082305 9381.381836 1 242.083728 9764.372070 1 243.061605 64993.945313 7 243.080936 28729.242188 3 254.946176 7012.433594 1 259.056766 6306.098633 1 272.950630 8514.244141 1 272.957446 307821.031250 33 272.964262 8871.798828 1 273.960461 11936.594727 1 278.054598 18473.865234 2 279.038305 6297.456055 1 288.083480 181412.125000 19 289.086572 18451.466797 2 290.966890 6230.941406 1 294.029023 20851.162109 2 294.038549 5594.330566 1 305.073594 5845.538086 1 306.049428 16716.113281 2 320.064942 11070.850586 1 321.075595 4996.766602 1 328.035671 7635.701660 1 328.044651 249830.968750 27 328.054754 6430.164551 1 329.048253 18577.714844 2 330.082525 46044.457031 5 346.055630 181298.718750 19 347.058776 16432.662109 2 377.084128 19223.669922 2 391.114262 8322.068359 1 392.994482 6358.428223 1 393.093119 9720.893555 1 393.104899 20182.953125 2 393.118152 70727.148438 8 393.129933 2227184.750000 239 393.143187 53852.324219 6 393.154969 19472.615234 2 393.168225 6185.459473 1 393.265454 6369.642090 1 394.121442 9318.030273 1 394.124398 10358.445313 1 394.133268 412290.656250 44 394.146573 8854.082031 1 395.135997 15941.447266 2 404.999755 7260.534668 1 407.999044 12948.633789 1 408.011501 423657.125000 45 408.025515 9928.255859 1 409.014549 39724.835938 4 415.111254 28599.662109 3 426.007936 8805.878906 1 426.021226 320268.687500 34 426.036179 7708.777832 1 427.024762 29650.210938 3 439.133290 12759.330078 1 439.147199 539243.000000 58 439.161109 11459.664063 1 440.131198 126444.890625 14 440.150389 106861.648438 11 441.134262 23308.505859 3 441.151767 5726.673340 1 446.041165 5790.645020 1 447.050225 22518.564453 2 455.056632 15014.295898 2 489.941511 8873.702148 1 503.117651 5692.541504 1 504.941269 11043.430664 1 518.894282 5847.789063 1 522.497157 4844.089355 1 529.947752 8159.674316 1 531.169148 13426.094727 1 539.400254 10557.618164 1 539.836016 23404.144531 3 539.885783 7518.815918 1 539.895263 10230.169922 1 539.904744 10802.863281 1 539.914224 5235.908691 1 539.937927 7033.075684 1 539.947409 9553.828125 1 539.956891 6753.808594 1 539.971114 17108.269531 2 539.978226 11524.020508 1 539.992450 31635.751953 3 540.013787 68370.992188 7 540.035126 209188.390625 22 540.054094 9304220.000000 999 540.075435 189527.796875 20 540.094406 65710.132813 7 540.113378 25140.033203 3 540.132351 15971.867188 2 540.146581 5275.212402 1 540.151324 6141.631348 1 540.156068 8574.154297 1 540.165555 9894.692383 1 540.175043 6879.411621 1 540.189275 5727.945801 1 540.198763 7525.488281 1 540.208251 10253.875977 1 540.217740 8925.122070 1 540.227229 6084.198242 1 540.246208 5768.892090 1 540.272305 24185.105469 3 540.303150 4892.086426 1 540.554753 22194.822266 2 540.709124 9681.291016 1 540.996669 5857.483887 1 541.015688 10706.010742 1 541.037086 35729.031250 4 541.056107 1624460.625000 174 541.077508 31138.232422 3 541.096531 11316.786133 1 541.117934 4699.661133 1 542.039453 6587.799316 1 542.058527 296365.625000 32 542.079987 6114.544922 1 543.061345 23713.689453 3 558.064941 70722.453125 8 559.067567 9768.984375 1 562.036325 14729.226563 2 564.012626 6699.999512 1 572.079861 9197.538086 1 592.964460 4730.549316 1 593.972375 6411.187500 1 601.078015 33406.410156 4 601.579481 9532.862305 1 601.981106 8981.096680 1 602.078783 5948.923340 1 636.216319 6669.753906 1 644.117407 6743.676270 1 661.803088 6134.131836 1 661.989689 5144.308594 1 662.018652 8483.631836 1 662.047616 21626.492188 2 662.076582 63825.250000 7 662.102332 3118884.000000 335 662.128082 56709.824219 6 662.157054 19873.917969 2 662.169931 5666.373535 1 662.182808 7793.110840 1 662.398557 6974.501953 1 662.604744 77396.781250 8 663.078695 15551.650391 2 663.104503 708190.875000 76 663.133539 12684.553711 1 663.162576 5093.670410 1 663.608057 4869.957520 1 664.105718 84530.382813 9 665.109202 12914.708008 1 674.075159 16035.218750 2 682.232765 74651.335938 8 683.237139 16194.988281 2 702.010998 4863.517090 1 737.123615 72727.117188 8 738.126614 15626.492188 2 760.637697 179929.093750 19 761.137331 95695.109375 10 761.641430 34390.671875 4 762.142054 7471.791016 1 781.042549 5965.169922 1 783.647133 52368.566406 6 784.128127 5447.919922 1 784.148869 25771.255859 3 784.651088 9800.403320 1 791.043300 7133.033691 1 794.213762 5323.133789 1 796.124348 37285.820313 4 797.126871 7385.718750 1 859.048716 7103.079102 1 859.091530 13341.195313 1 859.129589 44098.878906 5 859.172409 2404240.500000 258 859.210474 38216.488281 4 859.253301 13569.546875 1 859.672214 13629.777344 1 860.134326 22269.763672 2 860.172455 831636.250000 89 860.215353 13409.955078 1 861.179023 129011.625000 14 862.177792 22909.011719 2 879.303030 12795.261719 1 881.153258 17514.443359 2 882.177086 29874.869141 3 882.682237 20493.253906 2 883.177905 5488.224121 1 905.186211 491716.000000 53 905.222229 8584.872070 1 905.690658 7909.258301 1 906.190373 113711.000000 12 907.196207 20380.255859 2 925.320123 9242.484375 1 932.632736 5973.602051 1 957.707954 6834.405762 1 980.713982 12618.794922 1 981.213187 5955.200684 1 993.658441 50995.121094 5 994.161642 37899.406250 4 994.659297 14429.988281 2 1003.723434 13231.364258 1 1004.228288 8013.238770 1 1027.228734 5292.910645 1 1027.732752 5152.098633 1 1056.242969 217904.718750 23 1057.242453 79915.132813 9 1058.243356 20688.949219 2 1059.245681 5622.275879 1 1079.253298 6891.275391 1 1079.749167 7731.463379 1 1080.252087 6223.110352 1 1081.117931 23767.630859 3 1082.119310 6806.282715 1 1092.189631 9192.075195 1 1092.694444 8946.429688 1 1093.192778 5627.138184 1 1102.255975 166040.843750 18 1102.753946 9022.591797 1 1103.259179 61607.070313 7 1104.263753 19125.492188 2 1110.159362 8368.200195 1 1115.194111 14369.719727 2 1115.700877 5499.197266 1 1125.766433 5458.685547 1 1148.270826 66926.046875 7 1149.278626 20857.636719 2 1150.287753 8528.684570 1 1177.784871 8844.397461 1 1190.727706 6677.416504 1 1201.292841 6508.823730 1 1203.159344 26573.726563 3 1204.169223 18400.492188 2 1205.164564 7058.063477 1 1213.730944 5495.432129 1 1214.234399 6087.083984 1 1223.803247 4974.343750 1 1224.296796 7255.748047 1 1253.307369 8734.814453 1 1254.313907 6021.527344 1 1265.985290 5789.036621 1 1299.326240 15357.311523 2 1300.335578 8932.625977 1 1325.217625 83446.367188 9 1326.220787 44916.648438 5 1327.215954 12997.708008 1 1328.221387 4724.987793 1 1335.780236 4973.713867 1 1345.350181 40691.214844 4 1346.348294 18902.150391 2 1347.198031 8882.062500 1 1347.347518 8846.898438 1 1391.359770 6982.957520 1 1434.305492 7370.212891 1 //