ACCESSION: MSBNK-Antwerp_Univ-METOX_P103502_FB57
RECORD_TITLE: TYRAMINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0657
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1149405
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$SPLASH: splash10-0fb9-9000000000-0b71362f842dda0cb426
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  40.0314 C3H4+ 1 40.0308 15.92
  41.0388 C3H5+ 1 41.0386 6.62
  43.0186 C2H3O+ 1 43.0178 16.7
  50.0145 C4H2+ 1 50.0151 -11.09
  51.0232 C4H3+ 1 51.0229 4.48
  52.0295 C4H4+ 1 52.0308 -24.67
  53.0378 C4H5+ 1 53.0386 -15.52
  55.0175 C3H3O+ 1 55.0178 -6.92
  63.0227 C5H3+ 1 63.0229 -2.94
  65.0383 C5H5+ 1 65.0386 -3.53
  66.0457 C5H6+ 1 66.0464 -11.31
  74.0144 C6H2+ 1 74.0151 -9.77
  76.0296 C6H4+ 1 76.0308 -15.13
  77.038 C6H5+ 1 77.0386 -7.04
  78.0451 C6H6+ 1 78.0464 -16.8
  91.0535 C7H7+ 1 91.0542 -8.5
  94.0413 C6H6O+ 1 94.0413 -0.24
  102.0448 C8H6+ 1 102.0464 -15.83
  103.0522 C8H7+ 1 103.0542 -19.2
  121.0624 C8H9O+ 1 121.0648 -19.88
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  40.0314 408.5 6
  41.0388 2520.9 39
  43.0186 801.7 12
  50.0145 1673.3 25
  51.0232 52605.7 816
  52.0295 835.3 12
  53.0378 1017.1 15
  55.0175 1054.1 16
  63.0227 1043.1 16
  65.0383 14199.5 220
  66.0457 1907.4 29
  74.0144 585.2 9
  76.0296 594.3 9
  77.038 64373.1 999
  78.0451 2057.3 31
  91.0535 10400.9 161
  94.0413 3059.1 47
  102.0448 1093.1 16
  103.0522 2350.3 36
  121.0624 109.9 1
//