ACCESSION: MSBNK-Antwerp_Univ-METOX_P103501_F638
RECORD_TITLE: TYRAMINE; 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 1035

CH$NAME: TYRAMINE
CH$NAME: 4-(2-aminoethyl)phenol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.0841
CH$SMILES: NCCC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
CH$LINK: CAS 51-67-2
CH$LINK: CHEBI 15760
CH$LINK: KEGG C00483
CH$LINK: PUBCHEM CID:5610
CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5408
CH$LINK: COMPTOX DTXSID2043874

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.287 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1901482
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$SPLASH: splash10-00di-4900000000-b701a55e45e2faf75632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0219 C4H3+ 1 51.0229 -20.69
  65.037 C5H5+ 1 65.0386 -23.82
  77.0377 C6H5+ 1 77.0386 -11.77
  79.0542 C6H7+ 1 79.0542 -0.58
  81.0328 C5H5O+ 1 81.0335 -8.99
  91.0522 C7H7+ 1 91.0542 -21.93
  93.0681 C7H9+ 1 93.0699 -18.92
  103.0521 C8H7+ 1 103.0542 -20.93
  121.062 C8H9O+ 1 121.0648 -22.86
  122.098 C8H12N+ 1 122.0964 13.25
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.0219 1331.3 9
  65.037 1231.6 8
  77.0377 30929.3 211
  79.0542 358.7 2
  81.0328 154.4 1
  91.0522 23947.2 163
  93.0681 23667.1 161
  103.0521 26434.2 180
  121.062 146277.5 999
  122.098 254.6 1
//