ACCESSION: MSBNK-BAFG-CSL23111017328
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014l-9600000000-7119440fe25fd92de723
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0075 0.9 9
  39.0233 5.6 62
  41.0384 1.7 18
  42.0342 2.9 32
  44.0497 2.1 23
  44.9792 1.7 18
  50.0152 4.3 47
  51.0231 10 110
  52.0306 1.4 15
  62.0146 1.2 13
  63.0229 3.7 41
  65.0387 25.9 287
  66.0461 1.1 12
  68.9789 2.7 29
  75.0224 2.1 23
  76.0304 0.9 9
  77.0387 34.9 386
  78.0463 12.4 137
  89.0384 8 88
  90.0462 1.4 15
  91.0544 90.1 999
  102.0461 4.7 52
  103.0539 6.8 75
  108.0021 1.1 12
  109.0102 2.7 29
  115.0543 67.3 746
  116.0615 3.3 36
  117.0694 13.7 151
  121.0104 30.5 338
  122.018 4.9 54
  127.0534 1.7 18
  128.0619 1 11
  131.0486 1.4 15
  134.0174 3.4 37
  135.0258 2.6 28
//