ACCESSION: MSBNK-Eawag-EA280313
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-001i-0900000000-4daf0e10db1e5f2750bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.23
  77.0386 C6H5+ 1 77.0386 0.43
  103.0543 C8H7+ 1 103.0542 0.71
  104.0621 C8H8+ 1 104.0621 0.56
  130.0653 C9H8N+ 1 130.0651 1.03
  131.073 C9H9N+ 1 131.073 0.6
  132.057 C9H8O+ 2 132.057 0.26
  138.9946 C7H4ClO+ 1 138.9945 0.44
  139.0057 C9HNO+ 1 139.0053 3.42
  139.031 C8H8Cl+ 1 139.0309 0.47
  148.0757 C9H10NO+ 1 148.0757 0.27
  151.0184 C8H6ClN+ 2 151.0183 0.28
  158.0713 C9H8N3+ 1 158.0713 0.29
  166.0419 C9H9ClN+ 2 166.0418 0.46
  167.0259 C9H8ClO+ 1 167.0258 0.43
  184.0529 C9H11ClNO+ 1 184.0524 3.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 331271 51
  77.0386 79588.1 12
  103.0543 2155491.8 337
  104.0621 76281.8 11
  130.0653 3558957.6 556
  131.073 6388738.4 999
  132.057 80633.8 12
  138.9946 208764.7 32
  139.0057 82844 12
  139.031 1375949.9 215
  148.0757 10817.9 1
  151.0184 311773.4 48
  158.0713 23616.8 3
  166.0419 180548.8 28
  167.0259 47986.3 7
  184.0529 15388.8 2
//