ACCESSION: MSBNK-IPB_Halle-PB000413
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00rf-6900000000-cfd732390ff643f7c6d8
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.019 36.726 2
  65.039 44.097 3
  67.055 27.622 1
  77.039 500.879 49
  81.071 57.420 4
  91.054 10000.000 999
  92.057 146.946 13
  93.070 138.509 12
  94.063 54.622 4
  95.050 4451.871 444
  96.054 53.201 4
  103.056 360.949 35
  105.046 37.836 2
  107.050 520.374 51
  108.081 73.140 6
  109.066 345.540 33
  117.058 27.977 1
  118.067 418.902 40
  119.052 6940.857 693
  120.053 115.550 10
  121.066 139.264 12
  123.045 6345.789 633
  124.048 90.060 8
  136.076 5449.988 543
  137.073 146.946 13
  147.045 594.136 58
  165.055 78.691 6
  166.988 64.037 5
//