ACCESSION: MSBNK-BAFG-CSL23111017319
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gdu-9100000000-b010095f506e424d4276
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37.0074 2 102
  38.0153 1.5 77
  39.0232 8.3 427
  41.0259 0.4 20
  41.0382 1.2 61
  42.0338 1.2 61
  44.0501 0.6 30
  44.9791 1.4 72
  49.0071 1.8 92
  50.0152 9.4 484
  51.023 19.4 999
  52.0304 1.4 72
  56.049 0.5 25
  61.0067 1.2 61
  62.015 2.5 128
  63.0224 7.1 365
  65.0385 16.8 865
  66.0461 0.6 30
  67.9704 0.7 36
  68.979 5.9 303
  70.9947 0.5 25
  74.0144 2.4 123
  75.0226 1.8 92
  76.0301 1.4 72
  77.0385 18.1 932
  78.046 3.5 180
  81.9861 0.8 41
  86.0144 0.5 25
  89.0381 7.2 370
  90.0451 0.8 41
  91.0538 18.7 962
  92.9775 0.4 20
  102.0457 2.1 108
  103.0538 0.7 36
  108.0018 0.6 30
  115.0536 13.3 684
  116.0606 0.6 30
  117.0695 0.5 25
  121.01 6.5 334
  134.0166 0.9 46
//