ACCESSION: MSBNK-Athens_Univ-AU270301
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.584 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$FOCUSED_ION: BASE_PEAK 240.1149
MS$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$SPLASH: splash10-000x-0970000000-86c1ea2a7e3a0623e965
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.072 C9H9N+ 1 131.073 -7.46
  166.0407 C9H9ClN+ 2 166.0418 -6.48
  167.0245 C9H8ClO+ 1 167.0258 -7.92
  168.0374 C9H9[37]ClN+ 1 168.0394 -12.08
  184.0516 C9H11ClNO+ 1 184.0524 -4
  185.0546 C8[13]CH11ClNO+ 1 185.0563 -8.84
  186.0486 C9H11[37]ClNO+ 1 186.05 -7.33
  240.1147 C13H19ClNO+ 1 240.115 -1.3
  241.1178 C12[13]CH19ClNO+ 1 241.1189 -4.59
  242.1118 C13H19[37]ClNO+ 1 242.1126 -3.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  131.072 19168 8
  166.0407 103500 45
  167.0245 45640 20
  168.0374 27600 12
  184.0516 2271244 999
  185.0546 179240 78
  186.0486 634984 279
  240.1147 1912180 841
  241.1178 230096 101
  242.1118 490780 215
//