ACCESSION: MSBNK-BAFG-CSL23111017334
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0uxr-9100000000-b3f8dae9d7eca6bcf484
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0075 2.3 113
  38.0152 1.8 89
  39.0232 9 445
  41.0261 0.6 29
  41.0387 1 49
  42.0338 1.8 89
  44.9791 1.8 89
  49.007 2.4 118
  50.0152 11.6 573
  51.0231 20.2 999
  52.0305 1.3 64
  56.0491 0.6 29
  61.0072 1.8 89
  62.0146 3.8 187
  63.0229 8 395
  65.0385 13.8 682
  66.0458 0.4 19
  67.9718 0.6 29
  68.9789 7.1 351
  73.0081 0.4 19
  74.0156 3.1 153
  75.0225 2.2 108
  76.0292 1 49
  77.0381 12.9 637
  78.0462 2 98
  81.9869 0.9 44
  89.0375 5.7 281
  91.0537 8.1 400
  92.9792 0.7 34
  102.0455 1.6 79
  103.0544 0.5 24
  105.044 0.6 29
  115.0531 7.3 361
  121.0101 3.7 182
  134.0167 0.7 34
//