ACCESSION: MSBNK-Eawag-EQ01138202
RECORD_TITLE: Methacrifos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0ab9-0890000000-34ef070344b6d2e004ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0177 C4H3O+ 1 67.0178 -2.28
  93.0099 C2H6O2P+ 1 93.01 -1.04
  98.9898 C4H3OS+ 1 98.9899 -1.26
  99.0439 C5H7O2+ 1 99.0441 -1.7
  109.0049 C2H6O3P+ 1 109.0049 -0.3
  124.9819 C2H6O2PS+ 1 124.9821 -1.15
  127.0153 C2H8O4P+ 1 127.0155 -1.67
  131.016 C5H7O2S+ 1 131.0161 -0.74
  142.9925 C2H8O3PS+ 1 142.9926 -0.68
  148.9821 C4H6O2PS+ 1 148.9821 0.03
  157.0083 C3H10O3PS+ 1 157.0083 0.06
  181.0081 C5H10O3PS+ 1 181.0083 -1.19
  209.0029 C6H10O4PS+ 1 209.0032 -1.33
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0177 672449.9 13
  93.0099 737223.4 14
  98.9898 2494279.5 49
  99.0439 876462.9 17
  109.0049 467675.3 9
  124.9819 29269930 582
  127.0153 859115 17
  131.016 3666437.8 72
  142.9925 6977438 138
  148.9821 150328.8 2
  157.0083 1223782.2 24
  181.0081 6375662.5 126
  209.0029 50180256 999
//