ACCESSION: MSBNK-Athens_Univ-AU270302
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.567 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$SPLASH: splash10-0159-0900000000-d5502a5764a475e99c2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0643 C9H8N+ 1 130.0651 -6.55
  131.0721 C9H9N+ 1 131.073 -6.43
  132.0753 C8[13]CH9N+ 1 132.0769 -11.91
  139.03 C8H8Cl+ 1 139.0309 -6.22
  140.0329 C7[13]CH8Cl+ 1 140.0348 -13.96
  141.0269 C8H8[37]Cl+ 1 141.0285 -11.53
  166.0409 C9H9ClN+ 2 166.0418 -5.73
  167.0249 C9H8ClO+ 1 167.0258 -5.68
  167.0444 C8[13]CH9ClN+ 1 167.0457 -7.73
  168.0376 C9H9[37]ClN+ 1 168.0394 -10.92
  169.0219 C9H8[37]ClO+ 1 169.0234 -8.84
  169.0407 C9H10ClO+ 1 169.0415 -4.27
  184.0516 C9H11ClNO+ 1 184.0524 -4.16
  185.0547 C8[13]CH11ClNO+ 1 185.0563 -8.6
  186.0488 C9H11[37]ClNO+ 1 186.05 -6.29
  240.1141 C13H19ClNO+ 1 240.115 -3.51
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  130.0643 64848 38
  131.0721 516736 305
  132.0753 37116 21
  139.03 134064 79
  140.0329 12536 7
  141.0269 37128 21
  166.0409 1386708 820
  167.0249 521236 308
  167.0444 63692 37
  168.0376 339548 200
  169.0219 132860 78
  169.0407 14660 8
  184.0516 1689124 999
  185.0547 126572 74
  186.0488 392296 232
  240.1141 17252 10
//