ACCESSION: MSBNK-Eawag-EQ01138204
RECORD_TITLE: Methacrifos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-1900000000-dce8d541b50f44327b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0126 C2H3O2+ 1 59.0128 -2.81
  59.0489 C3H7O+ 1 59.0491 -4.37
  62.0185 C2H6S+ 1 62.0185 0.01
  67.0178 C4H3O+ 1 67.0178 -0.24
  70.9951 C3H3S+ 1 70.995 1.38
  78.9943 CH4O2P+ 1 78.9943 -0.5
  93.0099 C2H6O2P+ 1 93.01 -1.12
  98.9899 C4H3OS+ 1 98.9899 -0.56
  99.0441 C5H7O2+ 1 99.0441 0
  103.021 C4H7OS+ 1 103.0212 -2.5
  109.0048 C2H6O3P+ 1 109.0049 -0.65
  110.9663 CH4O2PS+ 1 110.9664 -1.42
  124.982 C2H6O2PS+ 1 124.9821 -0.79
  127.0154 C2H8O4P+ 1 127.0155 -0.23
  131.016 C5H7O2S+ 1 131.0161 -1.09
  142.9926 C2H8O3PS+ 1 142.9926 -0.46
  148.982 C4H6O2PS+ 1 148.9821 -0.38
  157.0082 C3H10O3PS+ 1 157.0083 -0.72
  209.0028 C6H10O4PS+ 1 209.0032 -1.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0126 123288 1
  59.0489 345980.6 5
  62.0185 1187721.9 17
  67.0178 1809894 26
  70.9951 655892.5 9
  78.9943 9170256 135
  93.0099 2801690 41
  98.9899 4014267.2 59
  99.0441 742277.4 10
  103.021 689274.4 10
  109.0048 4069537.2 60
  110.9663 420846.3 6
  124.982 67414152 999
  127.0154 8364821.5 123
  131.016 1633827 24
  142.9926 15738768 233
  148.982 649425.6 9
  157.0082 2995781.5 44
  209.0028 356266.4 5
//