MassBank Record: MSBNK-BAFG-CSL23111017323
ACCESSION: MSBNK-BAFG-CSL23111017323
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 40 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$NAME: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C15H21NO2S
CH$EXACT_MASS: 279.1293
CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2
CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3
CH$LINK: CAS
71868-10-5
CH$LINK: INCHIKEY
LWRBVKNFOYUCNP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 7.548 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1366
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: splash10-014i-1900000000-1328d4c5bef746ffd4aa
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
44.0496 4.5 10
70.0652 31 71
88.0759 125.5 290
91.0537 10.3 23
115.054 30.3 70
117.07 168.4 389
118.0774 37 85
122.0177 5.1 11
125.0411 9.3 21
128.1067 54.2 125
131.0486 16.9 39
135.0256 14.1 32
137.0419 113.7 263
145.0641 8 18
146.0721 37.2 86
149.0409 5.2 12
150.0495 35.4 81
165.0734 431.5 999
280.1357 18.2 42
//