ACCESSION: MSBNK-Athens_Univ-AU270305
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.573 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$FOCUSED_ION: BASE_PEAK 240.115
MS$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$SPLASH: splash10-001i-0900000000-a7032da2f05d560e3a2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0486 C9H6N+ 1 128.0495 -7.14
  130.0644 C9H8N+ 1 130.0651 -5.56
  131.0714 C9H9N+ 1 131.073 -11.89
  132.0748 C8[13]CH9N+ 1 132.0769 -15.43
  138.9935 C7H4ClO+ 1 138.9945 -7.3
  139.0299 C8H8Cl+ 1 139.0309 -6.89
  141.0268 C8H8[37]Cl+ 1 141.0285 -12.15
  151.0172 C8H6ClN+ 2 151.0183 -7.24
  153.0144 C8H6[37]ClN+ 1 153.0159 -9.76
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  128.0486 10460 5
  130.0644 1798708 999
  131.0714 428928 238
  132.0748 31564 17
  138.9935 11636 6
  139.0299 35636 19
  141.0268 11744 6
  151.0172 53864 29
  153.0144 15508 8
//