ACCESSION: MSBNK-Eawag-EQ01134408
RECORD_TITLE: Dichlofenthion; 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 11344
CH$NAME: Dichlofenthion
CH$NAME: (2,4-dichlorophenoxy)-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H13Cl2O3PS
CH$EXACT_MASS: 313.9700
CH$SMILES: CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl
CH$IUPAC: InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
CH$LINK: CAS
97-17-6
CH$LINK: CHEBI
81730
CH$LINK: KEGG
C18398
CH$LINK: PUBCHEM
CID:7328
CH$LINK: INCHIKEY
WGOWCPGHOCIHBW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7051
AC$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 50-342
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 13.510 min
MS$FOCUSED_ION: BASE_PEAK 314.9773
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9773
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$SPLASH: splash10-024i-9400000000-b06e439c99461f31f632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.24
51.0229 C4H3+ 1 51.0229 -0.44
62.9452 PS+ 1 62.9453 -1.29
62.9631 CClO+ 2 62.9632 -1.5
63.0229 C5H3+ 1 63.0229 -0.72
64.0308 C5H4+ 1 64.0308 0.61
64.9787 H2O2P+ 2 64.9787 -0.6
65.0385 C5H5+ 1 65.0386 -1.2
68.9794 C3HS+ 1 68.9793 1.27
72.9839 C3H2Cl+ 2 72.984 -0.21
74.0151 C6H2+ 1 74.0151 -0.57
75.0228 C6H3+ 1 75.0229 -1.74
78.9402 OPS+ 2 78.9402 -0.57
81.9873 C4H2S+ 1 81.9872 2.13
82.945 CHCl2+ 2 82.945 0.38
86.9997 C4H4Cl+ 2 86.9996 0.57
96.9507 H2O2PS+ 2 96.9508 -0.91
98.9843 CH4ClO3+ 1 98.9843 -0.81
98.9995 C5H4Cl+ 2 98.9996 -0.86
100.0076 C5H5Cl+ 2 100.0074 1.39
106.9453 C3HCl2+ 2 106.945 2.83
106.995 C6H3S+ 1 106.995 -0.21
108.0027 C6H4S+ 1 108.0028 -1.09
108.9838 C5H2OP+ 2 108.9838 0.49
109.011 C6H5S+ 1 109.0106 3.09
110.9671 C2H4ClOS+ 1 110.9666 4.55
114.9612 H4O3PS+ 2 114.9613 -1.52
114.9945 C5H4ClO+ 2 114.9945 -0.22
128.0023 C6H5ClO+ 2 128.0023 -0.43
132.9606 C5H3Cl2+ 2 132.9606 -0.41
141.9639 C5H3OPS+ 2 141.9637 1.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 25851.2 71
51.0229 116402.2 323
62.9452 17506 48
62.9631 13201.2 36
63.0229 132475.4 367
64.0308 34317.6 95
64.9787 360014 999
65.0385 115878.4 321
68.9794 28063.7 77
72.9839 345018.3 957
74.0151 212427.4 589
75.0228 46724.1 129
78.9402 181660.9 504
81.9873 12589.7 34
82.945 101358.4 281
86.9997 80056.6 222
96.9507 111400.2 309
98.9843 29583.6 82
98.9995 194433 539
100.0076 91935.4 255
106.9453 14487.7 40
106.995 42999.8 119
108.0027 68235 189
108.9838 118031.1 327
109.011 29647.2 82
110.9671 8622.5 23
114.9612 83539.9 231
114.9945 113656.2 315
128.0023 181764.2 504
132.9606 187680.7 520
141.9639 88158 244
//
