ACCESSION: MSBNK-Eawag-EQ01134407
RECORD_TITLE: Dichlofenthion; 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 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 120 % (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$SPLASH: splash10-03fs-6900000000-8c6fc7b2fd3bb4bcc035
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.19
62.9453 PS+ 1 62.9453 0.95
63.0229 C5H3+ 1 63.0229 0.07
64.0307 C5H4+ 1 64.0308 -0.7
64.9786 H2O2P+ 2 64.9787 -0.95
65.0386 C5H5+ 1 65.0386 -0.27
74.0149 C6H2+ 1 74.0151 -2.42
78.9402 OPS+ 2 78.9402 0.2
82.9451 CHCl2+ 2 82.945 1.58
86.963 C2O2P+ 2 86.963 -0.37
86.9995 C4H4Cl+ 2 86.9996 -0.66
92.0255 C6H4O+ 1 92.0257 -2.32
96.9507 H2O2PS+ 2 96.9508 -0.44
98.9846 CH4ClO3+ 1 98.9843 2.89
98.9996 C5H4Cl+ 2 98.9996 -0.32
100.0075 C5H5Cl+ 2 100.0074 0.25
106.9953 C6H3S+ 1 106.995 2.93
108.0028 C6H4S+ 1 108.0028 0.11
108.9839 C6H2Cl+ 2 108.984 -0.71
109.0105 C6H5S+ 1 109.0106 -1.46
114.9612 H4O3PS+ 2 114.9613 -0.92
114.9945 C5H4ClO+ 2 114.9945 -0.55
125.9869 C6H3ClO+ 2 125.9867 1.55
126.9945 C6H4ClO+ 2 126.9945 -0.01
128.0023 C6H5ClO+ 2 128.0023 -0.43
130.9719 C5H4ClS+ 2 130.9717 1.62
132.9606 C5H3Cl2+ 2 132.9606 -0.52
141.9638 C5H3OPS+ 2 141.9637 1.17
142.9894 C6H4ClO2+ 2 142.9894 0.07
145.9684 C6H4Cl2+ 2 145.9685 -0.28
161.9637 C6H4Cl2O+ 2 161.9634 2.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0229 46425.5 102
62.9453 22770.6 50
63.0229 46666.9 102
64.0307 9028.1 19
64.9786 243134.2 536
65.0386 27220.6 60
74.0149 42297.9 93
78.9402 151651.2 334
82.9451 30845.7 68
86.963 10699 23
86.9995 75107.6 165
92.0255 13001.7 28
96.9507 209237.7 461
98.9846 51659.6 113
98.9996 349173.3 770
100.0075 60009.3 132
106.9953 9187.5 20
108.0028 91184.1 201
108.9839 108161.6 238
109.0105 41166.6 90
114.9612 223774 493
114.9945 322091.9 710
125.9869 7544.1 16
126.9945 16632.8 36
128.0023 452725.5 999
130.9719 32831.7 72
132.9606 303282.2 669
141.9638 152816.4 337
142.9894 24931 55
145.9684 70129.7 154
161.9637 49823.7 109
//
