ACCESSION: MSBNK-NAIST-KNA00572
RECORD_TITLE: L-Tyrosine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] L-Tyrosine (exact mass = 181.07389) and Glutathione disulfide (exact mass = 612.15196) and AMP (exact mass = 347.06308) 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: L-Tyrosine
CH$NAME: (S)-3-(p-Hydroxyphenyl)alanine
CH$NAME: (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid
CH$NAME: Tyrosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389
CH$SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: CAS
60-18-4
CH$LINK: CHEBI
17895
CH$LINK: KEGG
C00082
CH$LINK: KNAPSACK
C00001397
CH$LINK: NIKKAJI
J9.173A
CH$LINK: PUBCHEM 3382
CH$LINK: INCHIKEY
OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: COMPTOX
DTXSID1023730
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 9.356410 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 180.066559
PK$SPLASH: splash10-03e9-0839226000-4c2c88da711799101aae
PK$NUM_PEAK: 699
PK$PEAK: m/z int. rel.int.
100.003994 949.738770 1
100.956396 802.765625 1
101.780313 909.987427 1
102.799014 891.323486 1
102.832104 819.074585 1
103.070312 780.734741 1
103.414573 1027.024414 1
104.302228 755.075073 1
105.097469 747.431274 1
106.042404 1595.985107 2
106.141089 1002.399780 1
106.201441 721.849487 1
106.490273 846.719849 1
107.050135 1696.238281 2
110.991212 807.458618 1
111.259674 738.534302 1
111.939020 721.072510 1
112.325999 804.712524 1
112.983832 2638.590332 4
112.985421 39414.550781 54
112.987463 860.246216 1
113.955496 963.915527 1
114.484095 800.671021 1
114.951622 3215.917969 4
119.050263 7541.416992 10
119.694868 810.740479 1
122.402059 778.661377 1
127.051309 855.652710 1
127.214346 691.233704 1
128.035075 11178.141602 15
128.036991 1120.607666 2
128.284518 745.653320 1
128.728180 765.832764 1
130.650101 767.115723 1
130.670981 936.129761 1
133.533325 829.619751 1
134.046731 5734.029785 8
134.060807 1798.895386 2
134.260447 733.728394 1
135.030869 7197.432617 10
135.323941 821.312378 1
135.460260 749.396851 1
136.174374 776.043823 1
136.813690 846.462280 1
139.006578 6159.308594 8
139.354334 754.645508 1
142.946173 2198.151367 3
143.045999 14834.375000 20
144.049390 1113.726440 2
145.061395 1251.308472 2
145.798972 791.455566 1
145.890149 1588.216919 2
146.045414 1248.997681 2
146.714274 833.225952 1
146.965398 1242.413940 2
147.685005 734.436890 1
148.947309 882.717896 1
148.952117 4772.091797 7
149.947955 815.527954 1
150.041664 3875.515137 5
150.979747 749.298340 1
151.025672 3918.733887 5
153.066591 1232.696411 2
153.223780 823.191650 1
155.082003 1434.325317 2
159.824541 768.715088 1
160.006786 3292.985352 5
161.949258 826.893066 1
162.055610 1158.327148 2
162.502418 820.323242 1
162.838737 1527.169312 2
163.031670 783.388550 1
163.036783 845.363770 1
163.039536 17831.603516 25
163.042289 950.103027 1
163.903925 801.202393 1
164.042770 1320.377319 2
164.112258 837.752075 1
169.061380 1144.269775 2
169.228872 797.680542 1
169.497045 860.661865 1
169.802220 1070.188354 1
170.546677 879.296387 1
171.076844 1333.819092 2
174.917641 1425.190430 2
175.017774 897.831543 1
177.005682 902.782349 1
177.033270 1753.194214 2
179.045757 1251.054932 2
179.940332 1328.369019 2
179.982751 850.889404 1
180.024271 2403.592773 3
180.050743 1368.680908 2
180.055307 1901.932739 3
180.059415 9371.098633 13
180.063067 26069.683594 36
180.066719 723946.625000 999
180.069915 25558.412109 35
180.074024 8630.850586 12
180.077676 1459.263550 2
180.079046 1739.263794 2
180.082242 1336.465332 2
180.108726 3271.862793 5
180.192783 1039.625244 1
181.066055 1516.671631 2
181.069277 47117.253906 65
181.072039 2015.850952 3
181.449185 786.302124 1
182.070020 2514.576660 3
184.108354 1557.589233 2
184.365373 1464.710938 2
184.822149 844.630005 1
185.445121 727.334961 1
186.368917 822.466064 1
189.004755 874.010986 1
189.995381 2130.301758 3
191.018753 1803.348267 2
191.168477 799.928101 1
192.511337 696.741699 1
197.056374 3504.983398 5
198.087353 2010.393188 3
202.047772 14086.481445 19
203.048782 1491.794189 2
203.050969 869.825562 1
204.997812 2504.910645 3
205.482219 820.316284 1
209.890353 794.106567 1
210.087546 3162.089355 4
210.257941 896.096680 1
211.000652 2925.527344 4
213.998188 2106.680176 3
214.802452 799.833862 1
215.480324 722.754150 1
216.032373 3165.835938 4
216.035972 1737.607056 2
216.037772 3042.291504 4
216.042572 101029.734375 139
216.051571 748.509033 1
217.046161 6691.643066 9
218.034861 1394.067993 2
218.039727 30447.048828 42
218.042769 985.224976 1
219.042582 1723.665894 2
224.453494 865.986938 1
226.865368 962.661499 1
228.098275 2466.534668 3
229.932309 1928.243286 3
231.108005 764.201782 1
231.188343 860.475952 1
231.935298 1277.021362 2
232.008724 4567.220703 6
233.984860 838.298462 1
234.296228 819.280396 1
234.339598 1002.589722 1
236.000735 2067.162109 3
238.018491 1088.197998 2
238.024735 17274.169922 24
238.028204 851.126343 1
239.431726 841.367920 1
240.021482 6575.269531 9
242.077614 1598.175781 2
243.061181 8905.636719 12
245.742152 915.083008 1
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248.340501 749.605713 1
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248.990960 832.575195 1
251.995984 5769.184082 8
252.107119 1080.590942 1
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270.097271 911.258179 1
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272.084030 1041.777710 1
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272.434561 946.655029 1
273.090756 3416.419922 5
275.016751 1085.324219 1
276.053676 1168.129150 2
278.013784 1810.661499 2
279.990416 6583.267578 9
280.858993 916.404663 1
280.998660 4625.903320 6
282.083954 9964.473633 14
283.067543 960.781250 1
283.087340 1330.768921 2
286.161835 734.814941 1
287.998868 2870.491699 4
288.065364 2472.226563 3
292.078798 1320.654175 2
294.055108 1665.381470 2
294.058919 2282.843262 3
294.069399 2267.762695 3
296.035185 2937.838867 4
300.014573 5454.539063 8
301.062911 732.293823 1
302.049301 957.837769 1
303.023603 5367.085938 7
303.049516 4922.878418 7
304.013643 1117.133301 2
304.052704 1057.058472 1
304.059716 19267.876953 27
304.972316 735.234253 1
305.012568 1229.021484 2
305.020620 1142.072754 2
305.045783 1067.293457 1
305.063902 1683.156494 2
305.938563 12629.647461 17
306.008334 7894.976074 11
306.049804 1428.756348 2
306.059920 2418.846191 3
306.068013 3924.916016 5
306.076106 172783.875000 238
306.083188 4456.858887 6
306.092294 1215.788940 2
306.941919 2391.011230 3
307.000854 2720.628418 4
307.012034 1007.272827 1
307.072006 1014.993286 1
307.079123 16134.216797 22
307.083189 1205.451172 2
307.934904 7923.687012 11
308.071753 5220.568848 7
308.079926 1642.628662 2
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310.035405 754.834351 1
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310.406003 745.408081 1
310.562080 959.162720 1
310.626198 806.642334 1
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314.101478 920.082642 1
315.351505 818.712280 1
315.928918 2771.483398 4
316.003197 1019.311890 1
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318.059369 2307.206543 3
319.957188 2298.996094 3
320.001525 1367.645996 2
320.017749 871.305054 1
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323.318116 765.174805 1
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324.955381 1584.659668 2
325.762573 826.518066 1
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325.995976 1137.619995 2
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327.957526 1904.695679 3
328.057415 4271.009766 6
330.042159 1181.015747 2
330.068215 1154.477783 2
331.070881 9772.833008 13
331.952395 2557.100098 4
332.024394 2752.959473 4
337.980809 1850.014771 3
338.047733 11435.946289 16
339.960483 3326.002441 5
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346.045120 3239.142578 4
346.048768 1720.803345 2
346.054849 108692.007813 150
346.063363 3056.965332 4
346.074310 1212.641113 2
347.051882 1287.950928 2
347.057990 10665.083008 15
347.978408 705.089600 1
348.058138 1025.525146 1
355.589390 792.493896 1
357.979246 951.505615 1
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359.994192 4156.393555 6
361.019713 1057.069702 1
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361.123414 2323.822754 3
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361.149346 6270.359863 9
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362.142049 50067.847656 69
363.142774 1793.590454 2
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377.134402 1034.778320 1
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382.671372 861.312866 1
383.101681 3161.172852 4
383.110182 4235.328613 6
383.114432 3699.615723 5
383.121516 198283.093750 274
383.131433 4411.918945 6
383.144185 1079.259888 1
383.961637 786.016235 1
384.118045 1229.463623 2
384.125157 30836.044922 43
384.136536 875.917236 1
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385.097050 20673.923828 29
385.128463 1809.577515 2
386.099868 1716.098145 2
393.978575 1070.221680 1
394.976263 1377.704590 2
395.072679 1044.911987 1
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397.116074 2032.217407 3
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399.113593 993.266479 1
399.979687 1249.521729 2
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475.072287 956.220215 1
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611.120090 9429.933594 13
611.128653 6329.924316 9
611.142925 543082.187500 749
611.162906 8881.171875 12
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611.211436 1414.046143 2
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612.146053 100568.210938 139
612.163222 1347.327026 2
612.177530 6312.157715 9
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622.860538 842.917114 1
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627.123156 1742.322632 2
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631.100064 1822.499390 3
633.123787 35953.312500 50
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635.099802 2999.095703 4
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656.061323 1485.146484 2
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658.059656 2460.984863 3
660.006263 2180.429688 3
662.157845 2484.126465 3
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666.067039 2807.912109 4
671.070552 1019.720459 1
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687.015674 1509.102295 2
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688.047680 2316.425293 3
690.331093 2121.201660 3
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//
