ACCESSION: MSBNK-Athens_Univ-AU270303
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.558 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$FOCUSED_ION: BASE_PEAK 240.1152
MS$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$SPLASH: splash10-001i-0900000000-042910f72c57f8c01493
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0643 C9H8N+ 1 130.0651 -6.09
  131.0721 C9H9N+ 1 131.073 -6.28
  132.0561 C9H8O+ 2 132.057 -6.7
  132.0755 C8[13]CH9N+ 1 132.0769 -10.24
  139.0301 C8H8Cl+ 1 139.0309 -5.49
  140.033 C7[13]CH8Cl+ 1 140.0348 -12.71
  141.027 C8H8[37]Cl+ 1 141.0285 -10.4
  151.017 C11H3O+ 2 151.0178 -5.67
  166.0409 C9H9ClN+ 2 166.0418 -5.23
  167.0249 C9H8ClO+ 1 167.0258 -5.61
  167.0442 C8[13]CH9ClN+ 1 167.0457 -9.14
  168.0376 C9H9[37]ClN+ 1 168.0394 -10.71
  169.0219 C9H8[37]ClO+ 1 169.0234 -8.89
  169.0409 C9H10ClO+ 1 169.0415 -3.15
  184.0515 C9H11ClNO+ 1 184.0524 -4.75
  186.0483 C9H11[37]ClNO+ 1 186.05 -8.69
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  130.0643 424464 214
  131.0721 1975820 999
  132.0561 16172 8
  132.0755 126280 63
  139.0301 386544 195
  140.033 31040 15
  141.027 116928 59
  151.017 24324 12
  166.0409 673044 340
  167.0249 229264 115
  167.0442 39440 19
  168.0376 166272 84
  169.0219 61836 31
  169.0409 10600 5
  184.0515 89116 45
  186.0483 25888 13
//