ACCESSION: MSBNK-Eawag-EQ01128304
RECORD_TITLE: Morphothion; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-9c1d75cd25e0e34ebd8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.9947 C2H3S+ 1 58.995 -4.34
  62.0184 C2H6S+ 1 62.0185 -1.91
  72.0445 C3H6NO+ 1 72.0444 1.47
  78.9944 CH4O2P+ 1 78.9943 0.25
  82.0651 C5H8N+ 1 82.0651 -0.01
  86.06 C4H8NO+ 1 86.06 -0.81
  88.0756 C4H10NO+ 1 88.0757 -0.88
  93.01 C2H6O2P+ 1 93.01 -0.11
  100.0757 C5H10NO+ 1 100.0757 0.07
  110.0604 C6H8NO+ 2 110.06 2.96
  124.982 C2H6O2PS+ 1 124.9821 -0.21
  132.0477 C5H10NOS+ 1 132.0478 -0.68
  142.0322 C6H8NOS+ 2 142.0321 0.93
  142.9927 C2H8O3PS+ 1 142.9926 0.34
  144.0479 C6H10NOS+ 2 144.0478 0.64
  156.9541 C2H6O2PS2+ 1 156.9541 -0.26
  157.0085 C3H10O3PS+ 1 157.0083 1.26
  160.0428 C6H10NO2S+ 1 160.0427 0.61
  170.9697 C3H8O2PS2+ 1 170.9698 -0.58
  176.0195 C6H10NOS2+ 1 176.0198 -1.89
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.9947 395356.9 3
  62.0184 971402.1 9
  72.0445 612699.8 5
  78.9944 6209756.5 59
  82.0651 1577323 15
  86.06 2251379 21
  88.0756 4935499.5 47
  93.01 2632343.2 25
  100.0757 817985.8 7
  110.0604 695980.6 6
  124.982 103951880 999
  132.0477 3543773.5 34
  142.0322 1432264.4 13
  142.9927 24587848 236
  144.0479 5828159 56
  156.9541 12114544 116
  157.0085 4017530.5 38
  160.0428 3214303.5 30
  170.9697 15595135 149
  176.0195 1225998.4 11
//