ACCESSION: MSBNK-NAIST-KNA00169
RECORD_TITLE: L-Tyrosine; 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] L-Tyrosine (exact mass = 181.07389) and Inosine (exact mass = 268.08077) 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: 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 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 5.719568 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 182.081085
PK$SPLASH: splash10-001i-0920000000-153a5a12d0ce3a65dba6
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
100.111848 120445.000000 4
102.033553 127409.867188 4
102.054582 196959.578125 6
110.019746 110374.781250 3
111.019815 18966.138672 1
119.048810 22626.390625 1
123.043741 175847.234375 6
128.106709 21996.855469 1
134.080891 69997.875000 2
136.061816 110518.148438 3
136.072908 17190.681641 1
136.075607 1047520.500000 33
136.078005 18980.681641 1
137.042869 44551.984375 1
137.045596 3808495.000000 119
137.048020 64417.492188 2
137.078633 59610.867188 2
137.132002 54177.347656 2
138.042535 16352.382813 1
138.048969 138970.296875 4
141.958490 170899.812500 5
147.043672 40299.339844 1
149.002289 30085.613281 1
149.023248 98929.601563 3
151.096028 16374.906250 1
152.053362 20327.339844 1
152.056549 1087268.500000 34
152.059382 18794.193359 1
153.040561 31504.546875 1
153.059874 23587.861328 1
155.142891 56869.507813 2
158.002552 268242.250000 8
158.096379 50805.378906 2
163.132671 254519.703125 8
165.051094 20527.007813 1
165.054699 1675023.875000 53
165.057903 25525.738281 1
166.057775 112530.640625 4
167.012526 50780.527344 2
170.096285 57510.796875 2
171.138130 39038.710938 1
171.145319 18381.843750 1
171.149125 1553690.750000 49
171.152509 21165.457031 1
172.152452 100202.195313 3
172.976690 257824.500000 8
173.078577 24377.455078 1
174.127584 703076.000000 22
175.130986 46703.519531 1
179.064105 106282.132813 3
181.370389 26668.775391 1
181.842363 29651.039063 1
181.952647 41858.605469 1
182.001334 29479.474609 1
182.031947 25200.115234 1
182.035194 16813.421875 1
182.038442 126311.882813 4
182.043545 27060.562500 1
182.048184 16316.447266 1
182.056536 25028.291016 1
182.057464 29021.187500 1
182.061176 16809.914063 1
182.063032 34253.332031 1
182.065816 21972.564453 1
182.068600 63216.058594 2
182.069992 61422.210938 2
182.073704 93985.000000 3
182.075097 39785.312500 1
182.076953 394054.406250 12
182.081130 31864394.000000 999
182.084842 492504.000000 15
182.087627 88938.312500 3
182.088555 74625.484375 2
182.091804 47007.730469 1
182.092732 67773.226563 2
182.094589 39514.042969 1
182.095517 24678.332031 1
182.097373 20079.013672 1
182.099230 30757.632813 1
182.101087 21129.935547 1
182.103872 23615.597656 1
182.105728 22762.240234 1
182.113155 20160.806641 1
182.118262 20244.205078 1
182.123832 126448.046875 4
182.160513 30966.140625 1
182.209283 47169.539063 1
182.320367 34379.968750 1
182.796056 24106.488281 1
182.984328 391471.656250 12
183.077872 35866.707031 1
183.080211 38618.707031 1
183.083955 3050417.750000 96
183.087698 42412.117188 1
184.084236 95443.632813 3
184.086595 88817.679688 3
185.113668 24133.027344 1
186.184385 16881.458984 1
187.125577 269030.718750 8
190.028489 68953.671875 2
194.116962 24112.359375 1
196.007514 18550.226563 1
198.075803 768375.000000 24
199.078467 23883.960938 1
199.179842 232383.000000 7
214.002990 26816.828125 1
220.111375 25348.728516 1
223.062608 19275.558594 1
226.158371 16683.667969 1
233.173966 49604.105469 2
269.011973 22860.804688 1
269.075322 17110.392578 1
269.080324 76399.664063 2
269.087828 7361087.500000 231
269.094498 87159.656250 3
269.099501 20004.337891 1
269.164550 24751.343750 1
270.084420 39422.972656 1
270.091127 704937.125000 22
271.090774 16599.783203 1
277.199902 21074.220703 1
279.157671 21769.529297 1
282.220291 47230.859375 1
284.090437 43761.179688 1
284.098577 4521358.500000 142
284.105813 53153.980469 2
285.095216 30391.353516 1
285.101581 292806.218750 9
285.105218 23213.802734 1
291.068463 23460.402344 1
299.180662 23850.416016 1
307.082078 65637.117188 2
307.583792 21156.398438 1
344.204727 19459.810547 1
348.067847 20786.652344 1
391.282894 1079546.750000 34
392.286254 161636.734375 5
413.263556 22882.080078 1
428.032786 26113.480469 1
436.339497 48384.316406 2
437.343196 17019.070313 1
450.160152 1521329.125000 48
451.163066 202980.609375 6
465.168690 26998.980469 1
466.153760 16247.037109 1
537.166135 312915.406250 10
538.169313 43288.542969 1
552.178084 119133.453125 4
572.355860 164634.734375 5
573.358114 45987.855469 1
//
