MassBank Record: MSBNK-Eawag-EA280302
ACCESSION: MSBNK-Eawag-EA280302
RECORD_TITLE: Bupropion; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-0006-0490000000-55448af4d9a8ce866a88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.073 C9H9N+ 1 131.073 0.68
166.0419 C9H9ClN+ 2 166.0418 0.4
167.0258 C9H8ClO+ 1 167.0258 -0.23
184.0524 C9H11ClNO+ 1 184.0524 0.45
240.1153 C13H19ClNO+ 1 240.115 1.51
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
131.073 71338.5 2
166.0419 906886.3 34
167.0258 440308.7 16
184.0524 10440520.3 400
240.1153 26021467.6 999
//
system version 2.2.8-SNAPSHOT