ACCESSION: MSBNK-Eawag-EQ01134008
RECORD_TITLE: Coumaphos; LC-ESI-QFT; MS2; CE: 150%; 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 11340
CH$NAME: Coumaphos
CH$NAME: 3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H16ClO5PS
CH$EXACT_MASS: 362.0145
CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
CH$LINK: CAS
56-72-4
CH$LINK: CHEBI
3903
CH$LINK: KEGG
C11025
CH$LINK: PUBCHEM
CID:2871
CH$LINK: INCHIKEY
BXNANOICGRISHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2768
AC$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 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-391
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 10.877 min
MS$FOCUSED_ION: BASE_PEAK 363.0214
MS$FOCUSED_ION: PRECURSOR_M/Z 363.0217
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$SPLASH: splash10-0fr7-9600000000-7fa43dcc6149807cdaec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.81
53.0386 C4H5+ 1 53.0386 0.73
55.0178 C3H3O+ 1 55.0178 -0.94
63.0232 C5H3+ 1 63.0229 3.94
64.9786 H2O2P+ 2 64.9787 -0.72
65.0385 C5H5+ 1 65.0386 -0.73
68.9793 C3HS+ 1 68.9793 -1.28
68.9971 C3HO2+ 1 68.9971 -0.57
70.9948 C3H3S+ 1 70.995 -2.23
75.0228 C6H3+ 1 75.0229 -1.23
76.0309 C6H4+ 1 76.0308 1.33
77.0385 C6H5+ 1 77.0386 -0.53
78.0464 C6H6+ 1 78.0464 -0.15
78.9402 OPS+ 2 78.9402 -0.28
89.0385 C7H5+ 1 89.0386 -0.6
90.0462 C7H6+ 1 90.0464 -1.88
91.0542 C7H7+ 1 91.0542 -0.48
94.0417 C6H6O+ 1 94.0413 4.53
95.0492 C6H7O+ 1 95.0491 0.32
96.9507 H2O2PS+ 2 96.9508 -1.15
101.0388 C8H5+ 1 101.0386 2.17
102.0464 C8H6+ 1 102.0464 -0.44
103.0541 C8H7+ 1 103.0542 -0.84
108.003 C6H4S+ 1 108.0028 1.53
113.0388 C9H5+ 1 113.0386 1.85
114.0467 C9H6+ 1 114.0464 2.5
114.9611 H4O3PS+ 2 114.9613 -1.91
115.0541 C9H7+ 1 115.0542 -0.68
118.0417 C8H6O+ 1 118.0413 3.32
119.0493 C8H7O+ 1 119.0491 1.7
120.0575 C8H8O+ 1 120.057 4.18
121.0104 C7H5S+ 1 121.0106 -1.92
125.0153 C7H6Cl+ 2 125.0153 0.76
129.0445 ClH15O3P+ 1 129.0442 2.15
131.049 C9H7O+ 1 131.0491 -1.15
134.0185 C8H6S+ 1 134.0185 0.2
135.0263 C8H7S+ 1 135.0263 0.2
145.011 C9H5S+ 1 145.0106 2.77
147.044 C9H7O2+ 1 147.0441 -0.54
163.0213 C9H7OS+ 1 163.0212 0.69
165.0098 C8H6O2P+ 2 165.01 -1.15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.0229 1698885.2 163
53.0386 578458.8 55
55.0178 278053.5 26
63.0232 576263.7 55
64.9786 4280762.5 412
65.0385 4961358.5 478
68.9793 1236309.8 119
68.9971 439083.4 42
70.9948 249799.8 24
75.0228 1676288.6 161
76.0309 527011.2 50
77.0385 4944162.5 476
78.0464 432376.8 41
78.9402 2894767.5 279
89.0385 2365576.2 227
90.0462 1277743.8 123
91.0542 10365094 999
94.0417 227945.3 21
95.0492 1223131 117
96.9507 4030620.8 388
101.0388 402490.9 38
102.0464 5227674.5 503
103.0541 4582945.5 441
108.003 277672.6 26
113.0388 361528.5 34
114.0467 222675.1 21
114.9611 1384539.8 133
115.0541 3067811.2 295
118.0417 356869.9 34
119.0493 1377783.4 132
120.0575 252213.2 24
121.0104 719014.2 69
125.0153 319920.4 30
129.0445 310669.9 29
131.049 3466456.5 334
134.0185 1712716.8 165
135.0263 1210798.5 116
145.011 283043.2 27
147.044 2963542.5 285
163.0213 1031516.4 99
165.0098 829444.9 79
//
