ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_EF88
RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-974
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.1802
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 215620
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$SPLASH: splash10-0006-9600000000-4669d795ef357f072ae3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0342 C2H5O+ 1 45.0335 14.85
  51.0236 C4H3+ 1 51.0229 12.68
  59.0478 C3H7O+ 1 59.0491 -22.86
  72.0782 CH12O3+ 1 72.0781 1.39
  77.0392 C6H5+ 1 77.0386 8.08
  83.0863 C6H11+ 1 83.0855 9.77
  91.056 C7H7+ 1 91.0542 19.57
  92.0689 C3H10NO2+ 1 92.0706 -18.7
  93.0697 C7H9+ 1 93.0699 -2.08
  94.0627 C3H10O3+ 1 94.0624 3.13
  95.0501 C6H7O+ 1 95.0491 9.93
  107.0491 C7H7O+ 1 107.0491 -0.6
  108.0796 C7H10N+ 2 108.0808 -10.69
  109.0656 C7H9O+ 1 109.0648 7.45
  114.0348 C8H4N+ 1 114.0338 8.44
  117.0575 C8H7N+ 2 117.0573 1.3
  119.0497 C8H7O+ 1 119.0491 4.56
  121.0626 C8H9O+ 1 121.0648 -18.19
  123.0436 C7H7O2+ 1 123.0441 -4.01
  124.0503 C7H8O2+ 1 124.0519 -13.13
  135.0686 C8H9NO+ 1 135.0679 5.07
  136.0764 C8H10NO+ 1 136.0757 5.44
  147.0461 C9H7O2+ 1 147.0441 13.85
  165.0544 C9H9O3+ 1 165.0546 -1.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.0342 94 8
  51.0236 20.2 1
  59.0478 26.3 2
  72.0782 12.1 1
  77.0392 2076.1 187
  83.0863 89.8 8
  91.056 11055.7 999
  92.0689 60.2 5
  93.0697 212.7 19
  94.0627 304.4 27
  95.0501 3371.3 304
  107.0491 747.3 67
  108.0796 131.8 11
  109.0656 174 15
  114.0348 29.2 2
  117.0575 117.1 10
  119.0497 3988.3 360
  121.0626 115 10
  123.0436 3125.9 282
  124.0503 15.2 1
  135.0686 25.3 2
  136.0764 3394.8 306
  147.0461 611.2 55
  165.0544 221.5 20
//