ACCESSION: MSBNK-Eawag-EQ01128303
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11283

CH$NAME: Morphothion
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-1-morpholin-4-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₆NO₄PS₂
CH$EXACT_MASS: 285.0258
CH$SMILES: COP(=S)(OC)SCC(=O)N1CCOCC1
CH$IUPAC: InChI=1S/C8H16NO4PS2/c1-11-14(15,12-2)16-7-8(10)9-3-5-13-6-4-9/h3-7H2,1-2H3
CH$LINK: CAS 144-41-2
CH$LINK: PUBCHEM CID:8952
CH$LINK: INCHIKEY NTHGWXIWFHGPLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8608

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.868 min

MS$FOCUSED_ION: BASE_PEAK 286.033
MS$FOCUSED_ION: PRECURSOR_M/Z 286.0331
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-0900000000-7726696ab7e1362ad74f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9944 CH4O2P+ 1 78.9943 0.93
  86.06 C4H8NO+ 1 86.06 -0.81
  88.0758 C4H10NO+ 1 88.0757 0.85
  124.9821 C2H6O2PS+ 1 124.9821 0.15
  132.0478 C5H10NOS+ 1 132.0478 0.59
  142.9926 C2H8O3PS+ 2 142.9926 -0.08
  144.0478 C6H10NOS+ 2 144.0478 0.21
  156.954 C2H6O2PS2+ 1 156.9541 -0.75
  157.0081 C3H10O3PS+ 1 157.0083 -1.37
  160.0426 C6H10NO2S+ 1 160.0427 -0.63
  170.9698 C3H8O2PS2+ 1 170.9698 0.32
  176.0198 C6H10NOS2+ 1 176.0198 -0.24
  198.9647 C4H8O3PS2+ 1 198.9647 0.06
  254.0069 C7H13NO3PS2+ 1 254.0069 0.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  78.9944 1008447.9 14
  86.06 776755.1 11
  88.0758 3270213.8 48
  124.9821 67353800 999
  132.0478 1316559.8 19
  142.9926 13338992 197
  144.0478 11584261 171
  156.954 8232455 122
  157.0081 2316774.5 34
  160.0426 4077261.2 60
  170.9698 52649260 780
  176.0198 1775844.1 26
  198.9647 16688721 247
  254.0069 1683331.6 24
//