ACCESSION: MSBNK-Eawag-EQ01134404
RECORD_TITLE: Dichlofenthion; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03fr-1920000000-59da49820ab90eade54c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.37
96.9508 H2O2PS+ 2 96.9508 -0.05
98.9841 CH4ClO3+ 1 98.9843 -2.66
99.0001 C5H4Cl+ 1 98.9996 4.53
110.9666 C2H4ClOS+ 2 110.9666 -0.06
114.9613 H4O3PS+ 2 114.9613 -0.12
126.9945 C6H4ClO+ 2 126.9945 -0.25
128.0024 C6H5ClO+ 2 128.0023 0.17
128.9773 C2H6ClO2S+ 2 128.9772 0.84
142.9724 C6H4ClS+ 1 142.9717 4.75
143.9795 C6H5ClS+ 2 143.9795 -0.04
145.9684 C6H4Cl2+ 2 145.9685 -0.17
158.9663 C5H4O2PS+ 2 158.9664 -0.68
160.9557 C6H3Cl2O+ 2 160.9555 0.94
161.9633 C6H4Cl2O+ 2 161.9634 -0.18
162.9712 C6H5Cl2O+ 2 162.9712 -0.17
176.9327 C6H3Cl2S+ 2 176.9327 -0.27
178.9484 C6H5Cl2S+ 2 178.9484 0.03
204.9276 C7H3Cl2OS+ 2 204.9276 0.12
206.9607 C7H5Cl2O3+ 1 206.961 -1.76
222.8938 C6H2Cl2OPS+ 1 222.8936 0.89
222.9382 C7H5Cl2O2S+ 2 222.9382 -0.12
224.9273 C6H4Cl2O3P+ 1 224.927 1.46
240.9041 C6H4Cl2O2PS+ 1 240.9041 -0.26
258.9145 C6H6Cl2O3PS+ 1 258.9147 -0.7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
59.0492 15899.6 25
96.9508 530525 840
98.9841 32799.4 51
99.0001 16570.6 26
110.9666 32917.2 52
114.9613 548889.7 869
126.9945 88797.5 140
128.0024 122545.5 194
128.9773 34764.3 55
142.9724 73247 116
143.9795 226481.3 358
145.9684 79638.9 126
158.9663 89640.1 142
160.9557 131811.8 208
161.9633 46049.1 72
162.9712 630518.4 999
176.9327 454117.5 719
178.9484 599842.4 950
204.9276 21482.3 34
206.9607 43952.1 69
222.8938 32510.8 51
222.9382 213510.6 338
224.9273 106360.4 168
240.9041 87428 138
258.9145 344834.5 546
//
