ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_F638
RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.10
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1036

CH$NAME: TYROSINE
CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.0739
CH$SMILES: N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: CAS 60-18-4
CH$LINK: CHEBI 58315
CH$LINK: KEGG C00082
CH$LINK: PUBCHEM CID:6057
CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: CHEMSPIDER 5833
CH$LINK: COMPTOX DTXSID1023730

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 245855
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00ri-2900000000-b801c2902370eabefa17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.037 C5H5+ 1 65.0386 -24.84
  75.0805 C4H11O+ 1 75.0804 1.36
  77.0404 C6H5+ 1 77.0386 23.31
  91.0544 C7H7+ 1 91.0542 1.37
  95.0494 C6H7O+ 1 95.0491 3.12
  102.089 C5H12NO+ 1 102.0913 -22.46
  103.0519 C8H7+ 1 103.0542 -22.47
  107.0484 C7H7O+ 1 107.0491 -6.52
  109.064 C7H9O+ 1 109.0648 -6.99
  117.0574 C8H7N+ 2 117.0573 1.06
  119.0488 C8H7O+ 1 119.0491 -2.62
  121.0628 C8H9O+ 1 121.0648 -16.63
  123.0442 C7H7O2+ 1 123.0441 0.96
  136.075 C8H10NO+ 1 136.0757 -5.33
  147.0414 C9H7O2+ 1 147.0441 -17.88
  165.0552 C9H9O3+ 1 165.0546 3.7
  182.0819 C9H12NO3+ 1 182.0812 3.89
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.037 251.4 24
  75.0805 29.5 2
  77.0404 459.8 43
  91.0544 3877.4 370
  95.0494 2467.1 235
  102.089 113.2 10
  103.0519 61.3 5
  107.0484 802.7 76
  109.064 300.4 28
  117.0574 55.5 5
  119.0488 4190 400
  121.0628 207 19
  123.0442 5353.1 511
  136.075 10447.8 999
  147.0414 1810.9 173
  165.0552 2724.3 260
  182.0819 1091.3 104
//