MassBank Record: MSBNK-Athens_Univ-AU510503
ACCESSION: MSBNK-Athens_Univ-AU510503
RECORD_TITLE: Tyramine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5105
CH$NAME: Tyramine
CH$NAME: 4-(2-aminoethyl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H11NO
CH$EXACT_MASS: 137.0840640
CH$SMILES: NCCc(c1)ccc(O)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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.578 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 121.0653
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00di-0900000000-e98b6b992e1a01839bb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0647 C8H9O+ 1 121.0648 -0.68
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
121.0647 2072 999
//