ACCESSION: MSBNK-NAIST-KNA00684
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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 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
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$CHROMATOGRAPHY: RETENTION_TIME 5.468357 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
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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
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881.153258 17514.443359 2
882.177086 29874.869141 3
882.682237 20493.253906 2
883.177905 5488.224121 1
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980.713982 12618.794922 1
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1003.723434 13231.364258 1
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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
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1082.119310 6806.282715 1
1092.189631 9192.075195 1
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1102.255975 166040.843750 18
1102.753946 9022.591797 1
1103.259179 61607.070313 7
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1110.159362 8368.200195 1
1115.194111 14369.719727 2
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1205.164564 7058.063477 1
1213.730944 5495.432129 1
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1300.335578 8932.625977 1
1325.217625 83446.367188 9
1326.220787 44916.648438 5
1327.215954 12997.708008 1
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1345.350181 40691.214844 4
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1347.347518 8846.898438 1
1391.359770 6982.957520 1
1434.305492 7370.212891 1
//
