MassBank Record: MSBNK-Eawag-EQ01133702
ACCESSION: MSBNK-Eawag-EQ01133702
RECORD_TITLE: Chlormephos; LC-ESI-QFT; MS2; CE: 30%; 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 11337
CH$NAME: Chlormephos
CH$NAME: chloromethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12ClO2PS2
CH$EXACT_MASS: 233.9705
CH$SMILES: CCOP(=S)(OCC)SCCl
CH$IUPAC: InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
CH$LINK: CAS
24934-91-6
CH$LINK: CHEBI
38603
CH$LINK: KEGG
C18686
CH$LINK: PUBCHEM
CID:32739
CH$LINK: INCHIKEY
QGTYWWGEWOBMAK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
30345
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-261
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 9.801 min
MS$FOCUSED_ION: BASE_PEAK 132.9583
MS$FOCUSED_ION: PRECURSOR_M/Z 234.9778
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$SPLASH: splash10-006x-0900000000-e5439d05beaf69147487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
96.9507 H2O2PS+ 2 96.9508 -0.44
114.9613 CH4ClO2S+ 1 114.9615 -1.72
124.9824 C3H6ClOS+ 2 124.9822 0.96
142.9386 CH4O2PS2+ 2 142.9385 0.5
153.0137 C5H10ClOS+ 2 153.0135 1.25
170.9695 C3H8O2PS2+ 2 170.9698 -1.92
171.0242 C5H12ClO2S+ 1 171.0241 0.31
178.9153 CH5ClO2PS2+ 1 178.9152 0.98
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
96.9507 26544.8 196
114.9613 67422.5 498
124.9824 24153.2 178
142.9386 135008.5 999
153.0137 28787 213
170.9695 41471.6 306
171.0242 15559 115
178.9153 17664.7 130
//