ACCESSION: MSBNK-Eawag-EA280304
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2803

CH$NAME: Bupropion
CH$NAME: 2-(tert-butylamino)-1-(3-chlorophenyl)-1-propanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO
CH$EXACT_MASS: 239.1077
CH$SMILES: c1(C(=O)C(NC(C)(C)C)C)cc(ccc1)Cl
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 34911-55-2
CH$LINK: CHEBI 3219
CH$LINK: HMDB HMDB01510
CH$LINK: KEGG D07591
CH$LINK: PUBCHEM CID:444
CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 431
CH$LINK: COMPTOX DTXSID7022706

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.1157
MS$FOCUSED_ION: PRECURSOR_M/Z 240.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0159-0900000000-7d6cad849706146ddab3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.06
  103.0545 C8H7+ 1 103.0542 2.94
  130.0653 C9H8N+ 1 130.0651 1.42
  131.073 C9H9N+ 1 131.073 0.22
  139.0309 C8H8Cl+ 1 139.0309 0.33
  166.042 C9H9ClN+ 2 166.0418 0.94
  167.0258 C9H8ClO+ 1 167.0258 0.19
  184.0524 C9H11ClNO+ 1 184.0524 0.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 487801.4 37
  103.0545 47288.1 3
  130.0653 112410.3 8
  131.073 3372557.7 262
  139.0309 1688092.6 131
  166.042 12857952 999
  167.0258 5435471.6 422
  184.0524 9381134.9 728
//