MassBank Record: MSBNK-BAFG-CSL2311108577
ACCESSION: MSBNK-BAFG-CSL2311108577
RECORD_TITLE: Bupropion; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9200000000-2c5d095cdda2ba299270
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
42.0422 0.5 15
57.0746 3.3 100
58.0708 1.6 48
73.0077 0.5 15
74.0178 7.2 219
74.0367 1.1 33
74.0553 0.7 21
75.0257 7.4 226
76.0329 0.9 27
76.0449 0.6 18
77.0411 32.7 999
78.0491 1.4 42
84.9894 1 30
89.0395 5.6 171
101.0372 0.5 15
102.0453 1.8 54
103.0534 6.3 192
104.0489 0.4 12
110.9973 0.6 18
128.0472 1.4 42
130.0643 6.9 210
//
system version 2.2.8-SNAPSHOT