ACCESSION: MSBNK-Eawag-EQ01134007
RECORD_TITLE: Coumaphos; 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 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 120 % (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$SPLASH: splash10-0frw-4900000000-59b8d22183c090ea16c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.23
53.0385 C4H5+ 1 53.0386 -1.21
64.9786 H2O2P+ 2 64.9787 -0.95
65.0385 C5H5+ 1 65.0386 -1.44
68.9794 C3HS+ 1 68.9793 0.6
68.9973 C3HO2+ 1 68.9971 3.08
75.0229 C6H3+ 1 75.0229 -0.52
77.0386 C6H5+ 1 77.0386 0.17
78.9401 OPS+ 2 78.9402 -1.15
90.0465 C7H6+ 1 90.0464 1.08
91.0542 C7H7+ 1 91.0542 -0.15
95.0491 C6H7O+ 1 95.0491 -0.48
96.9507 H2O2PS+ 2 96.9508 -0.28
101.0387 C8H5+ 1 101.0386 1.71
102.0464 C8H6+ 1 102.0464 -0.07
103.0542 C8H7+ 1 103.0542 0.12
114.0463 C9H6+ 1 114.0464 -0.91
114.9612 H4O3PS+ 2 114.9613 -1.38
115.0542 C9H7+ 1 115.0542 -0.02
118.0414 C8H6O+ 1 118.0413 0.48
119.0491 C8H7O+ 1 119.0491 -0.03
120.0568 C8H8O+ 1 120.057 -1.79
121.0105 C7H5S+ 1 121.0106 -0.85
125.0155 C7H6Cl+ 2 125.0153 2.04
130.0411 C9H6O+ 1 130.0413 -1.64
131.0492 C9H7O+ 1 131.0491 0.13
132.0566 C9H8O+ 1 132.057 -2.99
134.0184 C8H6S+ 1 134.0185 -0.6
135.0262 C8H7S+ 1 135.0263 -0.36
137.0156 C8H6Cl+ 2 137.0153 2.17
138.0232 C8H7Cl+ 2 138.0231 1.06
145.0104 C9H5S+ 1 145.0106 -1.44
147.0267 C9H7S+ 1 147.0263 2.45
147.0441 C9H7O2+ 1 147.0441 0.6
148.0517 C9H8O2+ 1 148.0519 -1.14
159.044 C10H7O2+ 1 159.0441 -0.24
162.0135 C9H6OS+ 1 162.0134 0.49
163.0211 C9H7OS+ 1 163.0212 -0.71
164.0294 C9H8OS+ 1 164.029 2.37
166.0182 C9H7ClO+ 2 166.018 1.02
182.0125 C8H7O3P+ 2 182.0127 -1.15
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
51.0229 192832.7 18
53.0385 380856.4 36
64.9786 2127056.8 203
65.0385 1835732.5 175
68.9794 1153415.1 110
68.9973 345286.1 33
75.0229 525602.9 50
77.0386 3028449.2 289
78.9401 1802159.1 172
90.0465 733773.9 70
91.0542 10447984 999
95.0491 822674.6 78
96.9507 7050795.5 674
101.0387 329669.8 31
102.0464 4800597.5 459
103.0542 5602626.5 535
114.0463 545754.5 52
114.9612 2530737.2 241
115.0542 6645823 635
118.0414 518632.4 49
119.0491 2730491.2 261
120.0568 842773.5 80
121.0105 1084055.1 103
125.0155 557889 53
130.0411 381630.7 36
131.0492 8480988 810
132.0566 822468.5 78
134.0184 2252867 215
135.0262 2701558.2 258
137.0156 462884.4 44
138.0232 199747.7 19
145.0104 316345.1 30
147.0267 1996682.4 190
147.0441 4203051 401
148.0517 1159115.9 110
159.044 709707.9 67
162.0135 397044.8 37
163.0211 3986619 381
164.0294 859674.8 82
166.0182 515034.3 49
182.0125 1229229.9 117
//
