ACCESSION: MSBNK-BAFG-CSL23111017329
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016u-9300000000-5f0c0b734ea63cf931ff
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  37.0074 1.1 19
  38.0152 1.1 19
  39.0232 7.8 134
  41.0386 1.2 20
  42.0339 2.2 38
  44.0494 1.4 24
  44.9795 1.9 32
  45.0331 0.7 12
  49.0074 1.3 22
  50.0153 6.2 107
  51.023 14.8 255
  52.0309 1.5 25
  56.049 0.7 12
  61.0067 0.7 12
  62.0146 1.4 24
  63.0229 5 86
  65.0386 28.7 496
  66.0457 1.1 19
  68.9791 4.7 81
  70.0645 0.7 12
  74.0148 1.3 22
  75.0229 2.1 36
  76.0302 1.5 25
  77.0386 32.5 561
  78.0461 8.3 143
  79.0541 0.7 12
  81.9863 0.8 13
  89.0381 9 155
  90.0455 1.3 22
  91.0542 57.8 999
  102.046 4.7 81
  103.0538 3.2 55
  105.0447 0.6 10
  108.0023 0.6 10
  109.0105 1.4 24
  115.0541 41.7 720
  116.0618 1.6 27
  117.0696 4.3 74
  121.0099 21.4 369
  122.0168 2.1 36
  127.0541 0.9 15
  134.0176 2.5 43
  135.0251 0.7 12
//