ACCESSION: MSBNK-Eawag-EQ01138207
RECORD_TITLE: Methacrifos; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9200000000-797116cf1b2613b87664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.79
  56.0258 C3H4O+ 1 56.0257 2.26
  59.0491 C3H7O+ 1 59.0491 -1.21
  62.0184 C2H6S+ 1 62.0185 -0.92
  62.9993 CH4OP+ 1 62.9994 -1.37
  64.9786 H2O2P+ 1 64.9787 -1.45
  67.0177 C4H3O+ 1 67.0178 -1.6
  70.995 C3H3S+ 1 70.995 -0.44
  78.9943 CH4O2P+ 1 78.9943 -0.59
  93.01 C2H6O2P+ 1 93.01 0.11
  98.9898 C4H3OS+ 1 98.9899 -0.87
  109.0049 C2H6O3P+ 1 109.0049 0.19
  110.9662 CH4O2PS+ 1 110.9664 -1.56
  124.9819 C2H6O2PS+ 1 124.9821 -0.97
  127.0155 C2H8O4P+ 1 127.0155 0.01
  142.9926 C2H8O3PS+ 1 142.9926 -0.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0385 138442.7 11
  56.0258 198915.4 17
  59.0491 493841.2 42
  62.0184 1205259.5 104
  62.9993 940010.1 81
  64.9786 209438 18
  67.0177 969567.8 83
  70.995 1952306.8 168
  78.9943 11556048 999
  93.01 1106166.8 95
  98.9898 529032.6 45
  109.0049 859117.4 74
  110.9662 420786.1 36
  124.9819 1426715.2 123
  127.0155 1408613.6 121
  142.9926 463210.6 40
//