ACCESSION: MSBNK-BAFG-CSL23111017326
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-014i-2900000000-d209a6ea059c89a5f6ed
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0229 2 13
  41.0387 1.7 11
  42.0341 4.9 31
  44.0492 5.1 33
  44.9794 2.7 17
  45.0335 2 13
  65.0383 5.7 37
  70.0648 8.6 56
  77.0383 11.6 75
  78.0462 11.9 77
  84.0805 3 19
  88.0747 5.3 34
  89.0381 2 13
  91.0541 82.6 539
  102.0453 2.5 16
  103.0537 18.5 120
  104.0612 2.3 15
  105.0686 3.2 20
  109.0099 10.1 65
  110.0172 2.4 15
  115.0542 92.4 603
  116.0611 7 45
  117.0698 153 999
  118.0773 8.1 52
  121.01 16.8 109
  122.018 36.5 238
  124.0327 1.6 10
  127.0531 2.3 15
  128.0613 1.8 11
  128.1058 2.3 15
  131.0486 18.9 123
  134.0177 5 32
  135.0257 34.6 225
  137.0412 28.7 187
  145.0639 5.2 33
  149.041 4.5 29
  150.0488 6.7 43
//