ACCESSION: MSBNK-Eawag-EQ01138205
RECORD_TITLE: Methacrifos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-00fr-4900000000-198ef8700855b26318e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.43
56.0255 C3H4O+ 1 56.0257 -2.23
59.0127 C2H3O2+ 1 59.0128 -1.71
59.0491 C3H7O+ 1 59.0491 -0.3
62.0184 C2H6S+ 1 62.0185 -0.49
62.9994 CH4OP+ 1 62.9994 -0.16
67.0178 C4H3O+ 1 67.0178 -1.15
70.995 C3H3S+ 1 70.995 -0.34
78.9943 CH4O2P+ 1 78.9943 -0.5
93.01 C2H6O2P+ 1 93.01 -0.38
94.9712 CH4OPS+ 1 94.9715 -3.3
97.005 CH6O3P+ 1 97.0049 0.64
98.9899 C4H3OS+ 1 98.9899 0.21
99.044 C5H7O2+ 1 99.0441 -0.31
103.0211 C4H7OS+ 1 103.0212 -0.65
109.0049 C2H6O3P+ 1 109.0049 -0.51
110.9661 CH4O2PS+ 1 110.9664 -2.45
124.982 C2H6O2PS+ 1 124.9821 -0.61
127.0154 C2H8O4P+ 1 127.0155 -0.35
128.9768 CH6O3PS+ 1 128.977 -1.74
131.0162 C5H7O2S+ 1 131.0161 0.77
141.0308 C3H10O4P+ 1 141.0311 -2.04
142.9926 C2H8O3PS+ 1 142.9926 -0.14
148.9819 C4H6O2PS+ 1 148.9821 -1.3
157.0084 C3H10O3PS+ 1 157.0083 0.55
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
53.0386 180418.9 4
56.0255 112900.9 3
59.0127 105290.4 2
59.0491 414673.1 11
62.0184 2544743.5 69
62.9994 202325.7 5
67.0178 1615353.5 44
70.995 1410977.1 38
78.9943 18180700 497
93.01 1861128 50
94.9712 157816.7 4
97.005 182120.1 4
98.9899 2726783.8 74
99.044 355028.5 9
103.0211 325928.8 8
109.0049 4216548 115
110.9661 700782.4 19
124.982 36474940 999
127.0154 7963922 218
128.9768 255078 6
131.0162 560261.5 15
141.0308 293835.7 8
142.9926 9336080 255
148.9819 325412.8 8
157.0084 1609126.6 44
//
