ACCESSION: MSBNK-Eawag-EA276104
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2761
CH$NAME: Dimethoate
CH$NAME: 2-(dimethoxyphosphinothioylthio)-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12NO3PS2
CH$EXACT_MASS: 228.9996
CH$SMILES: P(SCC(NC)=O)(OC)(OC)=S
CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS
60-51-5
CH$LINK: CHEBI
34714
CH$LINK: KEGG
C14326
CH$LINK: PUBCHEM
CID:3082
CH$LINK: INCHIKEY
MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2973
CH$LINK: COMPTOX
DTXSID7020479
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.007
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00dl-0900000000-f6c06fce6a9152c46a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 1.57
61.0106 C2H5S+ 1 61.0106 -0.29
62.0184 C2H6S+ 1 62.0185 -0.53
76.0215 C2H6NS+ 1 76.0215 -0.35
78.9944 CH4O2P+ 1 78.9943 0.22
86.006 C3H4NS+ 1 86.0059 1.55
88.0216 C3H6NS+ 1 88.0215 0.04
93.0099 C2H6O2P+ 1 93.01 -0.78
104.0165 C3H6NOS+ 1 104.0165 0.47
109.005 C2H6O3P+ 1 109.0049 0.67
110.9665 CH4O2PS+ 1 110.9664 0.6
119.9937 C3H6NS2+ 1 119.9936 0.85
123.9982 C2H7NOPS+ 1 123.998 1.15
124.9821 C2H6O2PS+ 1 124.9821 0.05
127.0156 C2H8O4P+ 1 127.0155 1.32
128.977 CH6O3PS+ 1 128.977 0.17
140.9591 C2H6OPS2+ 1 140.9592 -0.64
142.9926 C2H8O3PS+ 1 142.9926 0.08
155.9702 C2H7NOPS2+ 1 155.9701 0.39
156.9541 C2H6O2PS2+ 1 156.9541 -0.22
158.9692 C2H8O2PS2+ 1 158.9698 -3.8
169.9881 C5H3N2O3P+ 1 169.9876 3
170.9698 C3H8O2PS2+ 1 170.9698 -0.14
197.9809 C4H9NO2PS2+ 1 197.9807 1.09
198.9647 C4H8O3PS2+ 1 198.9647 -0.05
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
58.9951 52286.1 1
61.0106 454467.7 15
62.0184 102326.4 3
76.0215 72848.3 2
78.9944 1033380.4 36
86.006 112443.2 3
88.0216 5188114.2 182
93.0099 374278.5 13
104.0165 232566.4 8
109.005 164737.6 5
110.9665 571439 20
119.9937 528843.9 18
123.9982 749922.8 26
124.9821 28413326.3 999
127.0156 372205.2 13
128.977 340967.8 11
140.9591 165593.8 5
142.9926 23297888.8 819
155.9702 609610.1 21
156.9541 4106230 144
158.9692 56681.6 1
169.9881 38515.4 1
170.9698 13573146.7 477
197.9809 506157.7 17
198.9647 2168861.5 76
//