ACCESSION: MSBNK-NAIST-KNA00663
RECORD_TITLE: L-Tyrosine; LC-ESI-ITFT; MS2; m/z:529.95; NEG
DATE: 2016.01.19 (Created 2009.11.19, 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 5.748747 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 512.028259
MS$FOCUSED_ION: PRECURSOR_M/Z 529.95

PK$SPLASH: splash10-03di-0013090000-112cd9c2eea42dbc079b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  263.771545 10.397623 6
  280.916077 282.683228 174
  296.789764 7.461058 5
  315.018921 5.791012 4
  321.123413 19.123730 12
  322.053223 112.065948 69
  323.034729 21.668839 13
  336.981689 146.201797 90
  364.927917 59.898201 37
  366.096863 9.187527 6
  378.889404 17.261417 11
  394.921814 424.949738 261
  395.792603 8.032598 5
  397.859070 18.531822 11
  432.244873 9.173012 6
  462.591248 6.371881 4
  481.084106 4.111602 3
  512.028259 1624.014648 999
  513.096497 44.486965 27
  521.104004 4.096005 3
  530.082703 305.329437 188
  531.323669 6.913127 4
//