ACCESSION: MSBNK-Athens_Univ-AU154001
RECORD_TITLE: Amphetamine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.385 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$FOCUSED_ION: BASE_PEAK 136.1126
MS$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$SPLASH: splash10-014r-0900000000-8c26eef755113726e527
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0859 C9H11+ 1 119.0855 3.44
  120.0892 C8[13]CH11+ 1 120.0894 -1.66
  136.1124 C9H14N+ 1 136.1121 2.5
  137.1161 C8[13]CH14N+ 1 137.116 1.12
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  119.0859 32236 999
  120.0892 3980 123
  136.1124 24932 772
  137.1161 2700 83
//