ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_FB57
RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-980
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 202.1798
MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 157736
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$SPLASH: splash10-00mo-9100000000-048af7155181c1a18138
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0346 C2H4N+ 1 42.0338 18.32
  55.018 C3H3O+ 1 55.0178 3.46
  63.0802 C3H11O+ 1 63.0804 -3.73
  65.0395 C5H5+ 1 65.0386 13.6
  67.0533 C5H7+ 1 67.0542 -13.86
  75.0226 C6H3+ 1 75.0229 -4.9
  77.0384 C6H5+ 1 77.0386 -2.73
  79.0536 C6H7+ 1 79.0542 -8.06
  90.0459 C7H6+ 1 90.0464 -5.12
  91.0548 C7H7+ 1 91.0542 6.65
  94.0423 C6H6O+ 1 94.0413 10.87
  95.049 C6H7O+ 1 95.0491 -1.9
  103.0547 C8H7+ 1 103.0542 4.16
  106.065 C7H8N+ 2 106.0651 -1.35
  107.0487 C7H7O+ 1 107.0491 -3.84
  117.0561 C8H7N+ 2 117.0573 -10.62
  118.0627 C5H10O3+ 2 118.0624 2.55
  123.041 C7H7O2+ 1 123.0441 -24.74
  136.0787 C8H10NO+ 1 136.0757 21.75
  181.0702 C9H11NO3+ 1 181.0733 -17.56
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.0346 218.1 35
  55.018 63.1 10
  63.0802 7.1 1
  65.0395 3157.3 517
  67.0533 82 13
  75.0226 131.3 21
  77.0384 5268.4 863
  79.0536 395.8 64
  90.0459 50 8
  91.0548 6095.3 999
  94.0423 168 27
  95.049 969.4 158
  103.0547 55.8 9
  106.065 178.2 29
  107.0487 1570.5 257
  117.0561 189.8 31
  118.0627 422.6 69
  123.041 90.8 14
  136.0787 80.6 13
  181.0702 35 5
//