ACCESSION: MSBNK-Eawag-EQ01138206
RECORD_TITLE: Methacrifos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00b9-9800000000-902d303471746833c5b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0256 C3H4O+ 1 56.0257 -1.55
  59.0128 C2H3O2+ 1 59.0128 0.81
  59.049 C3H7O+ 1 59.0491 -2.37
  62.0184 C2H6S+ 1 62.0185 -0.49
  62.9994 CH4OP+ 1 62.9994 -1.01
  67.0178 C4H3O+ 1 67.0178 -1.15
  70.9949 C3H3S+ 1 70.995 -0.87
  78.9943 CH4O2P+ 1 78.9943 -0.69
  93.01 C2H6O2P+ 1 93.01 0.27
  94.9714 CH4OPS+ 1 94.9715 -0.97
  97.0049 CH6O3P+ 1 97.0049 0.25
  98.9899 C4H3OS+ 1 98.9899 -0.48
  99.044 C5H7O2+ 1 99.0441 -0.93
  103.0211 C4H7OS+ 1 103.0212 -1.02
  109.0049 C2H6O3P+ 1 109.0049 -0.37
  110.9665 CH4O2PS+ 1 110.9664 0.5
  124.982 C2H6O2PS+ 1 124.9821 -0.48
  127.0155 C2H8O4P+ 1 127.0155 -0.05
  128.977 CH6O3PS+ 1 128.977 -0.2
  131.016 C5H7O2S+ 1 131.0161 -0.74
  141.0309 C3H10O4P+ 1 141.0311 -1.6
  142.9927 C2H8O3PS+ 1 142.9926 0.29
  157.0082 C3H10O3PS+ 1 157.0083 -0.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0256 241063 10
  59.0128 160203.4 6
  59.049 891679.6 38
  62.0184 2744327.8 118
  62.9994 841335.1 36
  67.0178 1690454.4 72
  70.9949 2125395.8 91
  78.9943 23152994 999
  93.01 1950913.6 84
  94.9714 124175.3 5
  97.0049 357889.8 15
  98.9899 1923436.2 82
  99.044 158980.3 6
  103.0211 178861 7
  109.0049 3380951 145
  110.9665 928906 40
  124.982 16097242 694
  127.0155 6905668 297
  128.977 452368.1 19
  131.016 210393.7 9
  141.0309 250840.6 10
  142.9927 4265680 184
  157.0082 750827.8 32
//