ACCESSION: MSBNK-Athens_Univ-AU154007
RECORD_TITLE: Amphetamine; LC-ESI-QTOF; MS2; HILIC; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 6.481 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$FOCUSED_ION: BASE_PEAK 136.1116
MS$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$SPLASH: splash10-014r-0900000000-01350255aee00dfdc1b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.085 C9H11+ 1 119.0855 -4.11
  120.0878 C8[13]CH11+ 1 120.0894 -13.38
  136.1112 C9H14N+ 1 136.1121 -6.76
  137.1148 C8[13]CH14N+ 1 137.116 -8.9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  119.085 46600 999
  120.0878 6092 130
  136.1112 40932 877
  137.1148 3692 79
//