ACCESSION: EA280313
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 0.23
  77.0386 1 C6H5+ 77.0386 0.43
  103.0543 1 C8H7+ 103.0542 0.71
  104.0621 1 C8H8+ 104.0621 0.56
  130.0653 1 C9H8N+ 130.0651 1.03
  131.073 1 C9H9N+ 131.073 0.6
  132.057 1 C9H8O+ 132.057 0.26
  138.9946 1 C7H4ClO+ 138.9945 0.44
  139.0057 1 C9HNO+ 139.0053 3.42
  139.031 1 C8H8Cl+ 139.0309 0.47
  148.0757 1 C9H10NO+ 148.0757 0.27
  151.0184 1 C8H6ClN+ 151.0183 0.28
  158.0713 1 C9H8N3+ 158.0713 0.29
  166.0419 1 C9H9ClN+ 166.0418 0.46
  167.0259 1 C9H8ClO+ 167.0258 0.43
  184.0529 1 C9H11ClNO+ 184.0524 3.05
PK$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
