ACCESSION: MSBNK-Eawag-EA280312
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0900000000-e7f2cfdbabbd35a9b643
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.06
  77.0384 C6H5+ 1 77.0386 -1.77
  103.0543 C8H7+ 1 103.0542 0.61
  104.0623 C8H8+ 1 104.0621 2.1
  130.0652 C9H8N+ 1 130.0651 0.73
  131.0731 C9H9N+ 1 131.073 0.99
  132.057 C9H8O+ 2 132.057 0.18
  138.9944 C7H4ClO+ 1 138.9945 -0.71
  139.031 C8H8Cl+ 1 139.0309 0.83
  151.0184 C8H6ClN+ 2 151.0183 0.34
  158.071 C9H8N3+ 1 158.0713 -1.67
  166.0419 C9H9ClN+ 2 166.0418 0.28
  167.0258 C9H8ClO+ 1 167.0258 0.13
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 471044.3 48
  77.0384 26615.3 2
  103.0543 1280931.2 130
  104.0623 43288 4
  130.0652 1262921.9 129
  131.0731 9774811.8 999
  132.057 133133.1 13
  138.9944 222766.7 22
  139.031 3395685.9 347
  151.0184 207597.2 21
  158.071 35334.1 3
  166.0419 1278839.5 130
  167.0258 456324.9 46
//