MassBank Record: AU154002



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

ACCESSION: AU154002
RECORD_TITLE: Amphetamine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.426 min AC$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 136.1125 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$SPLASH: splash10-014i-0900000000-8cb9815fcd67a6b46f05 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.085 C9H11+ 1 119.0855 -4.26 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 119.085 964 999 //

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