MassBank Record: MSBNK-BAFG-CSL2311108579
ACCESSION: MSBNK-BAFG-CSL2311108579
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Bupropion
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H18ClNO
CH$EXACT_MASS: 239.1077
CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
CH$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: INCHIKEY
SNPPWIUOZRMYNY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.717 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 240.115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-9100000000-2c82ca91782372cffa80
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
44.0569 0.9 47
57.073 2.4 127
58.07 1 53
63.0444 0.6 31
73.0108 0.7 37
74.0172 8.9 472
74.0417 0.9 47
75.0259 4.5 239
76.0351 0.7 37
77.0407 18.8 999
78.0488 0.8 42
84.984 1 53
89.0389 2.9 154
102.0461 1.4 74
103.0549 2.6 138
128.0482 0.5 26
130.0651 1.8 95
//
system version 2.2.8-SNAPSHOT