ACCESSION: MSBNK-Athens_Univ-AU510901
RECORD_TITLE: Phenylethylamine; LC-ESI-QTOF; MS2; CE: 10 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 5109

CH$NAME: Phenylethylamine
CH$NAME: Phenethylamine
CH$NAME: 2-phenylethanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁N
CH$EXACT_MASS: 121.0891494
CH$SMILES: c1ccc(cc1)CCN
CH$IUPAC: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
CH$LINK: CAS 64-04-0
CH$LINK: CHEBI 18397
CH$LINK: KEGG C05332
CH$LINK: PUBCHEM CID:1001
CH$LINK: INCHIKEY BHHGXPLMPWCGHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13856352
CH$LINK: COMPTOX DTXSID5058773

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 3.816 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$FOCUSED_ION: BASE_PEAK 144.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964
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$SPLASH: splash10-00di-0900000000-95c5a1366bba1014e2aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0714 C8H9+ 1 105.0699 14.67
  122.0965 C8H12N+ 1 122.0964 0.56
  123.0998 C7[13]CH12N+ 1 123.1003 -4.38
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  105.0714 816 45
  122.0965 18112 999
  123.0998 1848 101
//