ACCESSION: MSBNK-NAIST-KNA00173
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 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
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$CHROMATOGRAPHY: RETENTION_TIME 5.489702 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
//