ACCESSION: MSBNK-Eawag-EQ01128306
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-6900000000-5460cfaefb5810c53c30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.52
  58.0651 C3H8N+ 1 58.0651 -0.28
  58.9951 C2H3S+ 1 58.995 0.89
  62.0184 C2H6S+ 1 62.0185 -0.8
  62.9994 CH4OP+ 1 62.9994 -0.95
  70.0651 C4H8N+ 1 70.0651 -0.58
  72.0445 C3H6NO+ 1 72.0444 1.57
  78.9943 CH4O2P+ 1 78.9943 0.06
  82.065 C5H8N+ 1 82.0651 -1.78
  86.0598 C4H8NO+ 1 86.06 -2.4
  88.0756 C4H10NO+ 1 88.0757 -0.71
  93.01 C2H6O2P+ 1 93.01 0.05
  100.0758 C5H10NO+ 1 100.0757 1.13
  124.9821 C2H6O2PS+ 1 124.9821 0.22
  132.0481 C5H10NOS+ 1 132.0478 2.44
  142.032 C6H8NOS+ 1 142.0321 -0.57
  142.9927 C2H8O3PS+ 1 142.9926 0.45
  156.9543 C2H6O2PS2+ 1 156.9541 1.29
  157.0085 C3H10O3PS+ 1 157.0083 1.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 681775.7 13
  58.0651 841044.9 16
  58.9951 1519220.1 30
  62.0184 3837769.2 77
  62.9994 1176363.6 23
  70.0651 1609949 32
  72.0445 615303.8 12
  78.9943 24276220 488
  82.065 1356980.4 27
  86.0598 2778695.5 55
  88.0756 3978124.8 80
  93.01 9364229 188
  100.0758 1039753.5 20
  124.9821 49667300 999
  132.0481 1657655.9 33
  142.032 481397.3 9
  142.9927 12470390 250
  156.9543 1979835.2 39
  157.0085 1805768.6 36
//