MassBank Record: AU154008

Home Search Record Index Data Privacy Imprint


Amphetamine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU154008
RECORD_TITLE: Amphetamine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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 1540

CH$NAME: Amphetamine CH$NAME: AMPHETAMINE CH$NAME: 1-phenylpropan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H13N CH$EXACT_MASS: 135.1047994 CH$SMILES: CC(Cc1ccccc1)N CH$IUPAC: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 CH$LINK: CAS 300-62-9 CH$LINK: CHEBI 2679 CH$LINK: KEGG D07445 CH$LINK: PUBCHEM CID:3007 CH$LINK: INCHIKEY KWTSXDURSIMDCE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13852819 CH$LINK: COMPTOX DTXSID4022600
AC$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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.505 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 136.1114 MS$FOCUSED_ION: PRECURSOR_M/Z 136.1121 MS$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$SPLASH: splash10-014i-0900000000-536acc832bfad042e907 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0845 C9H11+ 1 119.0855 -8.34 136.1119 C9H14N+ 1 136.1121 -1.62 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 119.0845 1868 999 136.1119 688 367 //