ACCESSION: MSBNK-Eawag-EQ01134406
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-03fv-2900000000-4f2f218fb91a3ae06951
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9453 PS+ 1 62.9453 0.64
64.9786 H2O2P+ 2 64.9787 -0.95
72.9841 C3H2Cl+ 2 72.984 1.67
78.9402 OPS+ 2 78.9402 0.2
96.9508 H2O2PS+ 2 96.9508 -0.05
98.9844 CH4ClO3+ 1 98.9843 0.73
98.9996 C5H4Cl+ 2 98.9996 -0.32
108.0026 C6H4S+ 1 108.0028 -2.29
108.9837 C5H2OP+ 2 108.9838 -0.28
110.9666 C2H4ClOS+ 2 110.9666 0.01
114.9613 H4O3PS+ 2 114.9613 -0.26
114.9945 C5H4ClO+ 2 114.9945 -0.15
126.9946 C6H4ClO+ 2 126.9945 0.71
128.0024 C6H5ClO+ 2 128.0023 0.05
130.9715 C4H4OPS+ 2 130.9715 0.06
132.9606 C5H3Cl2+ 2 132.9606 -0.41
141.9638 C5H3OPS+ 2 141.9637 0.95
142.9719 C6H4ClS+ 2 142.9717 1.23
142.9896 C6H4ClO2+ 2 142.9894 1.25
143.9795 C6H5ClS+ 2 143.9795 -0.25
145.9684 C6H4Cl2+ 2 145.9685 -0.07
158.9666 C6H4ClOS+ 2 158.9666 0.22
160.9556 C6H3Cl2O+ 2 160.9555 0.09
161.9634 C6H4Cl2O+ 2 161.9634 0.1
162.9712 C6H5Cl2O+ 2 162.9712 0.3
176.9327 C6H3Cl2S+ 2 176.9327 -0.19
178.9485 C6H5Cl2S+ 2 178.9484 0.62
206.9607 C7H5Cl2O3+ 1 206.961 -1.46
222.8936 C6H2Cl2OPS+ 1 222.8936 0.14
222.9381 C7H5Cl2O2S+ 2 222.9382 -0.19
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
62.9453 30938 68
64.9786 76667.1 169
72.9841 12620.5 27
78.9402 58184.4 128
96.9508 407373.2 900
98.9844 38858.2 85
98.9996 254893.9 563
108.0026 62316.9 137
108.9837 20115.6 44
110.9666 24217.3 53
114.9613 392290.4 867
114.9945 360967.1 798
126.9946 129059.9 285
128.0024 451730 999
130.9715 60563.3 133
132.9606 168741.5 373
141.9638 110123.7 243
142.9719 58395.2 129
142.9896 237038.3 524
143.9795 229960.2 508
145.9684 117220.8 259
158.9666 22296.3 49
160.9556 129095.2 285
161.9634 81594.4 180
162.9712 78788.5 174
176.9327 97934.8 216
178.9485 33957.1 75
206.9607 11323.4 25
222.8936 24132.4 53
222.9381 19968.8 44
//
