ACCESSION: MSBNK-Eawag-EQ01134005
RECORD_TITLE: Coumaphos; 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 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 75 % (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$SPLASH: splash10-004i-1970000000-210961fd32b85a1d2f63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 0.94
96.9507 H2O2PS+ 2 96.9508 -0.44
102.0467 C8H6+ 1 102.0464 2.47
103.0541 C8H7+ 1 103.0542 -0.84
109.0049 C3H6ClO2+ 2 109.0051 -1.58
114.9614 H4O3PS+ 2 114.9613 0.54
115.0542 C9H7+ 1 115.0542 -0.42
119.0492 C8H7O+ 1 119.0491 0.42
131.0491 C9H7O+ 1 131.0491 -0.11
132.0571 C9H8O+ 1 132.057 1.06
135.0264 C8H7S+ 1 135.0263 0.77
147.0264 C9H7S+ 1 147.0263 1
147.0436 C9H7O2+ 1 147.0441 -3.13
148.0339 C9H8S+ 1 148.0341 -1.57
148.0517 C9H8O2+ 1 148.0519 -1.14
155.0264 C8H8ClO+ 2 155.0258 3.62
159.0439 C10H7O2+ 1 159.0441 -1.01
162.0134 C9H6OS+ 1 162.0134 -0.07
163.0212 C9H7OS+ 1 163.0212 -0.25
164.029 C9H8OS+ 1 164.029 -0.51
165.0099 C8H6O2P+ 2 165.01 -0.32
171.0035 C8H8ClS+ 2 171.003 2.97
175.0387 C10H7O3+ 1 175.039 -1.37
182.0126 C8H7O3P+ 2 182.0127 -0.82
191.0164 C10H7O2S+ 1 191.0161 1.25
192.0237 C10H8O2S+ 1 192.024 -1.13
193.0053 ClH15O5PS+ 3 193.0061 -4.29
194.0129 C10H7ClO2+ 2 194.0129 -0.28
196.9826 C9H6ClOS+ 2 196.9822 1.8
197.9901 C9H7ClOS+ 2 197.9901 0.02
209.0005 C10H6ClO3+ 2 209 2.42
211.0157 C10H8ClO3+ 2 211.0156 0.03
224.977 C9H6O3PS+ 2 224.977 0.05
225.9849 C10H7ClO2S+ 2 225.985 -0.38
226.9928 C10H8ClO2S+ 2 226.9928 -0.03
256.977 C10H7ClO4P+ 1 256.9765 1.84
270.9377 C10H5ClO3PS+ 1 270.938 -1
272.9707 C10H7ClO5P+ 1 272.9714 -2.74
288.9493 C10H7ClO4PS+ 1 288.9486 2.58
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
91.0543 1092542.5 50
96.9507 6608757.5 302
102.0467 336967 15
103.0541 1511032.6 69
109.0049 427691.1 19
114.9614 2314479.2 106
115.0542 5873563 269
119.0492 514018.5 23
131.0491 4932958 225
132.0571 2472825.8 113
135.0264 2073696.5 94
147.0264 5320324 243
147.0436 959174.9 43
148.0339 1048276.2 48
148.0517 1388109.9 63
155.0264 866358.1 39
159.0439 864081.2 39
162.0134 307453.5 14
163.0212 2589706 118
164.029 3974159.8 182
165.0099 1031383.1 47
171.0035 1090020.9 49
175.0387 449544.2 20
182.0126 912223.5 41
191.0164 1601937 73
192.0237 402261.1 18
193.0053 267412.9 12
194.0129 5046477 231
196.9826 917749.1 42
197.9901 260027 11
209.0005 261362.9 11
211.0157 7601743 348
224.977 1086080 49
225.9849 9601856 439
226.9928 21810862 999
256.977 1483509.6 67
270.9377 327315.8 14
272.9707 426324.9 19
288.9493 1555411.1 71
//
