ACCESSION: EA280307
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; 90%; R=7500; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 0.93
  77.0387 1 C6H5+ 77.0386 0.95
  103.0544 1 C8H7+ 103.0542 1.49
  104.0622 1 C8H8+ 104.0621 1.81
  130.0653 1 C9H8N+ 130.0651 1.49
  131.0731 1 C9H9N+ 131.073 1.22
  132.0571 1 C9H8O+ 132.057 0.86
  138.9948 1 C7H4ClO+ 138.9945 2.31
  139.005 1 C9HNO+ 139.0053 -1.76
  139.0311 1 C8H8Cl+ 139.0309 1.26
  151.0186 1 C8H6ClN+ 151.0183 1.87
  166.0419 1 C9H9ClN+ 166.0418 0.58
  167.0257 1 C9H8ClO+ 167.0258 -0.47
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 564906.3 60
  77.0387 151941.8 16
  103.0544 3123361.6 334
  104.0622 144153.4 15
  130.0653 5496078.7 588
  131.0731 9323286.7 999
  132.0571 148832 15
  138.9948 325144.4 34
  139.005 115989.4 12
  139.0311 2222089.8 238
  151.0186 484181.6 51
  166.0419 226965.6 24
  167.0257 68187.9 7
