ACCESSION: MSBNK-Athens_Univ-AU270306
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; CE: Ramp 19.4-29.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.4-29.2 eV
AC$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 5.595 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$FOCUSED_ION: BASE_PEAK 240.1153
MS$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$SPLASH: splash10-00lr-0900000000-c2c7498524b13c6a3833
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0695 C4H9+ 1 57.0699 -6.13
  58.0728 C3[13]CH9+ 1 58.0738 -17.38
  103.0549 C8H7+ 1 103.0542 6.61
  130.0648 C9H8N+ 1 130.0651 -2.7
  131.073 C9H9N+ 1 131.073 0.55
  132.0565 C9H8O+ 2 132.057 -3.44
  132.0761 C8[13]CH9N+ 1 132.0769 -5.66
  139.0306 C8H8Cl+ 1 139.0309 -2.23
  140.034 C7[13]CH8Cl+ 1 140.0348 -5.96
  141.0274 C8H8[37]Cl+ 1 141.0285 -7.62
  151.0173 C11H3O+ 2 151.0178 -3.66
  166.0412 C9H9ClN+ 2 166.0418 -3.46
  167.0253 C9H8ClO+ 1 167.0258 -3.17
  167.0441 C8[13]CH9ClN+ 1 167.0457 -9.61
  168.0379 C9H9[37]ClN+ 1 168.0394 -8.93
  169.0223 C9H8[37]ClO+ 1 169.0234 -6.4
  169.0409 C9H10ClO+ 1 169.0415 -3.32
  184.0518 C9H11ClNO+ 1 184.0524 -2.98
  185.0549 C8[13]CH11ClNO+ 1 185.0563 -7.43
  186.049 C9H11[37]ClNO+ 1 186.05 -5.45
  240.1145 C13H19ClNO+ 1 240.115 -1.98
  242.1126 C13H19[37]ClNO+ 1 242.1126 0.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0695 194688 310
  58.0728 7504 11
  103.0549 16988 27
  130.0648 88280 140
  131.073 626576 999
  132.0565 5016 7
  132.0761 47320 75
  139.0306 152136 242
  140.034 11076 17
  141.0274 40928 65
  151.0173 5560 8
  166.0412 511484 815
  167.0253 195560 311
  167.0441 30228 48
  168.0379 135704 216
  169.0223 53420 85
  169.0409 5280 8
  184.0518 474084 755
  185.0549 43904 69
  186.049 126200 201
  240.1145 11384 18
  242.1126 3632 5
//