ACCESSION: MSBNK-BAFG-CSL23111017333
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gdl-9200000000-af5b5c451983b99da9be
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0074 1.8 53
  38.0151 1.4 41
  39.0232 8.4 251
  41.0391 1.6 47
  42.0338 1.7 50
  44.0496 1.2 35
  44.9789 2.1 62
  49.0069 1.5 44
  50.0153 8 239
  51.0229 17.9 535
  52.0303 2 59
  56.0491 0.7 20
  61.0069 1.1 32
  62.0149 2 59
  63.0227 7.4 221
  65.0387 24.4 729
  66.0463 0.6 17
  67.9709 0.4 11
  68.979 4.6 137
  70.9936 0.4 11
  74.0145 1.7 50
  75.0224 2.5 74
  76.0302 1.5 44
  77.0385 26.8 801
  78.046 4.9 146
  81.9854 0.6 17
  89.0381 8.5 254
  90.0461 0.9 26
  91.0539 33.4 999
  92.9789 0.6 17
  102.0452 3 89
  103.0534 1.1 32
  108.0016 0.8 23
  109.0102 0.6 17
  115.0538 24.7 738
  116.062 1 29
  117.0688 1.5 44
  121.0096 11.1 332
  122.0181 0.9 26
  127.0536 0.4 11
  128.0597 0.4 11
  134.0168 1.6 47
//