ACCESSION: MSBNK-NAIST-KNA00284
RECORD_TITLE: DOPA; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, 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) 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
CH$LINK: COMPTOX
DTXSID9023209
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
//
