ACCESSION: MSBNK-Eawag-EQ01128308
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-01t9-9000000000-48085095ec9b4a7d6fa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.54
  58.9949 C2H3S+ 1 58.995 -1.56
  62.0185 C2H6S+ 1 62.0185 0.74
  62.9452 PS+ 1 62.9453 -1.11
  62.9995 CH4OP+ 1 62.9994 0.44
  78.9943 CH4O2P+ 1 78.9943 -0.23
  88.0757 C4H10NO+ 1 88.0757 0.24
  93.01 C2H6O2P+ 1 93.01 0.22
  124.982 C2H6O2PS+ 1 124.9821 -0.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0496 1191570.4 140
  58.9949 1575384.8 185
  62.0185 1125885.2 132
  62.9452 585465.9 68
  62.9995 4206474.5 495
  78.9943 8485224 999
  88.0757 686397.6 80
  93.01 2530653.5 297
  124.982 753371.4 88
//