ACCESSION: MSBNK-IPB_Halle-PB000414
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 252
COMMENT: CONFIDENCE confident structure

CH$NAME: Tyrosine
CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.07389
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N
CH$LINK: KEGG C00082
CH$LINK: PUBCHEM CID:1153
CH$LINK: COMPTOX DTXSID50859040

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-a6ce35121db3a9efce0a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  43.019 35.425 2
  51.025 44.123 3
  55.020 29.036 1
  65.039 538.335 52
  67.055 115.922 10
  77.039 2008.477 199
  78.043 37.133 2
  79.055 95.648 8
  81.070 91.220 8
  91.054 10000.000 999
  92.057 177.916 16
  93.062 77.429 6
  94.044 108.521 9
  95.050 3722.482 371
  96.054 53.359 4
  103.056 178.391 16
  105.046 119.718 10
  107.049 1315.030 130
  108.070 63.987 5
  109.066 165.391 15
  117.060 92.042 8
  118.066 196.989 18
  119.052 1530.143 152
  120.057 60.919 5
  123.043 632.275 62
  136.076 303.391 29
//