ACCESSION: MSBNK-Athens_Univ-AU270304
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2703

CH$NAME: Bupropion
CH$NAME: 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO
CH$EXACT_MASS: 239.1076919
CH$SMILES: CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
CH$LINK: CAS 34841-39-9
CH$LINK: CHEBI 3219
CH$LINK: KEGG C06860
CH$LINK: PUBCHEM CID:444
CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 431
CH$LINK: COMPTOX DTXSID7022706

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.591 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$FOCUSED_ION: BASE_PEAK 240.1148
MS$FOCUSED_ION: PRECURSOR_M/Z 240.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-1d622cb4c4cf1c94481d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0642 C9H8N+ 1 130.0651 -6.74
  131.0719 C9H9N+ 1 131.073 -8.29
  132.0556 C9H8O+ 2 132.057 -10.57
  132.0753 C8[13]CH9N+ 1 132.0769 -11.43
  138.9931 C7H4ClO+ 1 138.9945 -10.27
  139.0299 C8H8Cl+ 1 139.0309 -7.18
  140.0332 C7[13]CH8Cl+ 1 140.0348 -11.51
  140.9902 C7H4[37]ClO+ 1 140.9921 -13.25
  141.0268 C8H8[37]Cl+ 1 141.0285 -11.86
  151.017 C8H6ClN+ 2 151.0183 -9.01
  153.0142 C8H6[37]ClN+ 1 153.0159 -11.17
  166.0405 C9H9ClN+ 2 166.0418 -7.8
  167.0244 C9H8ClO+ 1 167.0258 -8.76
  168.0373 C9H9[37]ClN+ 1 168.0394 -12.58
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  130.0642 1191908 864
  131.0719 1378020 999
  132.0556 15896 11
  132.0753 82268 59
  138.9931 22472 16
  139.0299 180784 131
  140.0332 16744 12
  140.9902 7068 5
  141.0268 53984 39
  151.017 45836 33
  153.0142 13540 9
  166.0405 55940 40
  167.0244 19964 14
  168.0373 16656 12
//