ACCESSION: MSBNK-Eawag-EQ01128301
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-000b-0980000000-214b9861ba14db95bcf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0756 C4H10NO+ 1 88.0757 -0.54
  144.0478 C6H10NOS+ 2 144.0478 0.32
  170.9695 C3H8O2PS2+ 1 170.9698 -1.47
  198.9647 C4H8O3PS2+ 1 198.9647 -0.17
  254.0075 C7H13NO3PS2+ 1 254.0069 2.53
  286.0331 C8H17NO4PS2+ 1 286.0331 0.06
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  88.0756 644018.5 6
  144.0478 5020094 47
  170.9695 2553419.8 24
  198.9647 106029432 999
  254.0075 1946953.5 18
  286.0331 105094696 990
//