ACCESSION: MSBNK-NAIST-KNA00264
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

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 5.740738 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 182.081039

PK$SPLASH: splash10-001i-0900000000-2c22b2a3192ae8d7d653
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  100.111848 209722.046875 6
  102.033553 174717.140625 5
  107.069996 32098.234375 1
  110.019746 150518.812500 5
  111.020036 47368.351563 1
  114.060180 22411.363281 1
  119.048810 49240.984375 1
  123.043741 213498.015625 6
  123.054827 18241.496094 1
  133.079206 26754.925781 1
  136.075607 1181952.250000 36
  136.078005 19038.216797 1
  137.078633 45827.871094 1
  137.132305 59027.125000 2
  141.958490 210794.765625 6
  147.044009 45410.042969 1
  149.002289 37530.003906 1
  149.023248 124153.320313 4
  151.096028 20079.841797 1
  155.142891 47426.050781 1
  158.002927 283753.531250 9
  158.096379 45116.886719 1
  163.132671 281376.281250 8
  165.047890 26638.115234 1
  165.050694 30004.050781 1
  165.054699 1917180.750000 58
  165.057903 28560.236328 1
  166.057775 148314.890625 4
  167.012526 57288.234375 2
  167.033727 23513.597656 1
  170.096285 87088.507813 3
  171.138130 54646.746094 2
  171.149125 1554306.375000 47
  171.152509 23548.308594 1
  172.152452 111576.242188 3
  172.977120 255173.718750 8
  173.078147 17046.289063 1
  174.127584 629187.250000 19
  175.089843 17946.326172 1
  175.130986 44911.585938 1
  179.064105 85161.929688 3
  181.370389 27209.509766 1
  181.835416 29435.232422 1
  181.952647 50470.871094 2
  181.999015 35098.160156 1
  182.037978 122510.242188 4
  182.047256 18666.892578 1
  182.052824 19903.128906 1
  182.054680 18300.187500 1
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  182.060248 24539.080078 1
  182.062104 22157.544922 1
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  182.066744 35341.679688 1
  182.068600 40683.980469 1
  182.069992 58460.914063 2
  182.073240 136328.125000 4
  182.076953 343904.687500 10
  182.077881 323398.187500 10
  182.081130 33099670.000000 999
  182.083450 330419.875000 10
  182.084842 499340.468750 15
  182.088091 153207.078125 5
  182.089947 49427.875000 1
  182.091804 67419.164063 2
  182.094589 45220.992188 1
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  182.102943 20139.992188 1
  182.104800 24354.435547 1
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  182.108513 27077.912109 1
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  182.796056 26644.863281 1
  182.984796 363842.375000 11
  183.078340 21446.253906 1
  183.080679 36064.945313 1
  183.083955 3214874.750000 97
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  184.086123 87053.531250 3
  185.113668 32108.484375 1
  186.183905 19722.527344 1
  187.125577 296693.031250 9
  190.028489 78647.921875 2
  194.116962 18444.365234 1
  195.122110 20165.878906 1
  199.179842 226309.578125 7
  208.190213 53846.480469 2
  214.002990 19344.798828 1
  220.111375 41480.703125 1
  233.173966 45320.484375 1
  277.199902 25360.109375 1
  279.157671 32376.027344 1
  282.220291 40756.546875 1
  322.256836 17869.597656 1
  344.204727 29240.126953 1
  363.153232 43098.359375 1
  391.282894 1099613.000000 33
  392.286254 175757.765625 5
  413.263556 33503.089844 1
  436.339497 113869.070313 3
  437.343196 27221.822266 1
  572.355860 344062.312500 10
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  574.360402 16647.857422 1
  577.965290 137267.203125 4
//