ACCESSION: MSBNK-NAIST-KNA00575
RECORD_TITLE: L-Tyrosine; LC-ESI-ITFT; MS2; m/z:611.14; 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

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 9.371002 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 306.105103
MS$FOCUSED_ION: PRECURSOR_M/Z 611.14

PK$SPLASH: splash10-0a59-0039210000-21b4bd9870bf4965a6d1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  175.255768 5.149877 5
  176.967010 6.772216 6
  178.790100 15.222732 14
  182.154755 6.779094 6
  210.113251 64.774811 59
  236.192993 5.643795 5
  254.147522 143.126724 130
  272.131592 470.132629 428
  288.100403 64.808647 59
  304.147156 166.589111 152
  306.105103 1097.494507 999
  338.106445 542.790283 494
  353.045959 5.087845 5
  464.228516 22.525126 21
  482.206116 555.265320 505
  495.000244 5.100543 5
  543.195374 6.779320 6
  575.187256 5.648621 5
  593.170959 255.734650 233
//