ACCESSION: MSBNK-Eawag-EQ01138203
RECORD_TITLE: Methacrifos; 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 11382

CH$NAME: Methacrifos
CH$NAME: Methyl 3-((dimethoxyphosphinothioyl)oxy)methacrylate
CH$NAME: methyl 3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃O₅PS
CH$EXACT_MASS: 240.0221
CH$SMILES: CC(=COP(=S)(OC)OC)C(=O)OC
CH$IUPAC: InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3
CH$LINK: CAS 30864-28-9
CH$LINK: PUBCHEM CID:91598
CH$LINK: INCHIKEY NTAHCMPOMKHKEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82708

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267
AC$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 7.717 min

MS$FOCUSED_ION: BASE_PEAK 209.0029
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0294
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$SPLASH: splash10-00di-0900000000-3e1bba1d9e404a329148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.7
  62.0185 C2H6S+ 1 62.0185 0.44
  67.0178 C4H3O+ 1 67.0178 -0.92
  70.9948 C3H3S+ 1 70.995 -2.81
  78.9943 CH4O2P+ 1 78.9943 0.08
  93.0099 C2H6O2P+ 1 93.01 -0.87
  98.9898 C4H3OS+ 1 98.9899 -0.72
  99.044 C5H7O2+ 1 99.0441 -0.69
  103.0212 C4H7OS+ 1 103.0212 -0.13
  109.0048 C2H6O3P+ 1 109.0049 -0.93
  124.9819 C2H6O2PS+ 1 124.9821 -1.22
  127.0154 C2H8O4P+ 1 127.0155 -0.29
  131.0161 C5H7O2S+ 1 131.0161 -0.28
  142.9925 C2H8O3PS+ 1 142.9926 -0.78
  148.9815 C4H6O2PS+ 1 148.9821 -3.45
  157.0081 C3H10O3PS+ 1 157.0083 -1.2
  181.008 C5H10O3PS+ 1 181.0083 -1.28
  183.0239 C5H12O3PS+ 1 183.0239 -0.31
  209.003 C6H10O4PS+ 1 209.0032 -0.75
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0492 135095.8 1
  62.0185 185508.6 2
  67.0178 2164494.8 25
  70.9948 117345.6 1
  78.9943 1499666.4 17
  93.0099 2767796.8 33
  98.9898 5430359.5 64
  99.044 1379629.9 16
  103.0212 413211.6 4
  109.0048 2552031.2 30
  124.9819 83548120 999
  127.0154 4931828 58
  131.0161 3778015.2 45
  142.9925 19145620 228
  148.9815 864238 10
  157.0081 3428750.2 40
  181.008 4361104 52
  183.0239 348732.8 4
  209.003 8194018 97
//