ACCESSION: MSBNK-Eawag-EQ01134409
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0229-9100000000-7d68a153a7cd5a6ac631
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.37
51.0229 C4H3+ 1 51.0229 -0.21
62.9452 PS+ 1 62.9453 -0.75
62.9631 CClO+ 2 62.9632 -1.69
63.0229 C5H3+ 1 63.0229 -0.23
64.0309 C5H4+ 1 64.0308 2.04
64.9787 H2O2P+ 2 64.9787 -0.13
65.0385 C5H5+ 1 65.0386 -0.62
68.9793 C3HS+ 1 68.9793 -0.17
72.9839 C3H2Cl+ 2 72.984 -0.11
74.0151 C6H2+ 1 74.0151 -0.36
75.0231 C6H3+ 1 75.0229 2.02
78.9402 OPS+ 2 78.9402 0.39
81.9872 C4H2S+ 1 81.9872 -0.2
82.945 CHCl2+ 2 82.945 -0.08
86.9997 C4H4Cl+ 2 86.9996 1.01
96.9508 H2O2PS+ 2 96.9508 0.58
98.9844 CH4ClO3+ 1 98.9843 0.88
98.9994 C5H4Cl+ 2 98.9996 -1.87
100.0077 C5H5Cl+ 2 100.0074 2.69
106.9452 C3HCl2+ 2 106.945 2.33
106.9951 C6H3S+ 1 106.995 0.51
108.0029 C6H4S+ 1 108.0028 0.61
108.9839 C6H2Cl+ 2 108.984 -0.43
109.0106 C6H5S+ 1 109.0106 -0.76
114.9947 C5H4ClO+ 2 114.9945 1.64
128.0029 C6H5ClO+ 1 128.0023 4.1
132.9607 C5H3Cl2+ 2 132.9606 0.4
141.9641 C5H3OPS+ 2 141.9637 3.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0151 34281.2 87
51.0229 103977.3 264
62.9452 10996.9 27
62.9631 24008.9 61
63.0229 211441.7 537
64.0309 34801.3 88
64.9787 283046.5 719
65.0385 127773.1 324
68.9793 50565.6 128
72.9839 392926.9 999
74.0151 366724.7 932
75.0231 81429.2 207
78.9402 89680.4 228
81.9872 18601.1 47
82.945 107850.7 274
86.9997 24624.4 62
96.9508 20901.8 53
98.9844 21777.2 55
98.9994 65912.8 167
100.0077 31730.2 80
106.9452 21239.8 54
106.9951 34621 88
108.0029 21664.1 55
108.9839 37360.5 94
109.0106 11619.3 29
114.9947 29384.4 74
128.0029 35810.8 91
132.9607 36448.2 92
141.9641 24388.2 62
//
