ACCESSION: MSBNK-Antwerp_Univ-METOX_P103501_EF88
RECORD_TITLE: TYRAMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0652
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1757530
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$SPLASH: splash10-004l-9400000000-679c39fb3f4a257cd5b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -7.31
  51.0228 C4H3+ 1 51.0229 -2.48
  53.0378 C4H5+ 1 53.0386 -15.3
  55.0185 C3H3O+ 1 55.0178 11.64
  65.0379 C5H5+ 1 65.0386 -10.91
  66.0469 C5H6+ 1 66.0464 7.14
  77.0377 C6H5+ 1 77.0386 -10.73
  78.0453 C6H6+ 1 78.0464 -13.68
  91.0526 C7H7+ 1 91.0542 -17.56
  93.068 C7H9+ 1 93.0699 -20.6
  94.0404 C6H6O+ 1 94.0413 -9.5
  95.0474 C6H7O+ 1 95.0491 -17.91
  102.0442 C8H6+ 1 102.0464 -21.54
  103.0526 C8H7+ 1 103.0542 -15.37
  119.0474 C8H7O+ 1 119.0491 -14.88
  121.0625 C8H9O+ 1 121.0648 -18.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0383 587.9 6
  51.0228 8297.9 88
  53.0378 863.9 9
  55.0185 1632.2 17
  65.0379 4415.6 47
  66.0469 342.5 3
  77.0377 93719.6 999
  78.0453 1317.7 14
  91.0526 34397.2 366
  93.068 21689.5 231
  94.0404 2190.9 23
  95.0474 346.4 3
  102.0442 1731.2 18
  103.0526 37130.9 395
  119.0474 324.6 3
  121.0625 36880.4 393
//