ACCESSION: MSBNK-Athens_Univ-AU300906
RECORD_TITLE: Dimethoate; LC-ESI-QTOF; MS2; CE: Ramp 19.1-28.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3009
CH$NAME: Dimethoate
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12NO3PS2
CH$EXACT_MASS: 228.9996219
CH$SMILES: CNC(=O)CSP(=S)(OC)OC
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.1-28.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.179 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 230.0063
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-2900000000-8fdc6016ad32fb85d0db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
44.9796 CHS+ 1 44.9793 5.27
46.9945 CH3S+ 1 46.995 -10.34
58.9943 C2H3S+ 1 58.995 -11.58
61.0101 C2H5S+ 1 61.0106 -9.08
62.0178 C2H6S+ 1 62.0185 -11.46
76.021 C2H6NS+ 1 76.0215 -7.25
78.9939 CH4O2P+ 1 78.9943 -5.99
88.0214 C3H6NS+ 1 88.0215 -2.01
89.0243 C2[13]CH6NS+ 1 89.0254 -12.57
90.0174 C3H6N[34]S+ 1 90.0179 -5.06
92.0264 C2H7NOP+ 1 92.026 4.5
93.0101 C2H6O2P+ 1 93.01 1
104.0166 C3H6NOS+ 1 104.0165 1.02
110.967 CH4O2PS+ 1 110.9664 5.2
119.9938 C3H6NS2+ 2 119.9936 1.26
123.9977 C2H7NOPS+ 2 123.998 -2.41
124.9813 C2H6O2PS+ 2 124.9821 -5.89
125.9829 C[13]CH6O2PS+ 1 125.986 -24.1
126.9774 C2H6O2P[34]S+ 1 126.9784 -8.17
127.0159 C5H6NOP+ 1 127.0182 -17.95
128.9769 CH6O3PS+ 2 128.977 -0.25
140.9586 C2H6OPS2+ 3 140.9592 -4.49
142.9923 C2H8O3PS+ 3 142.9926 -2.04
143.995 C[13]CH8O3PS+ 1 143.9965 -10.59
144.988 C2H8O3P[34]S+ 1 144.989 -6.97
155.969 C2H7NOPS2+ 2 155.9701 -7.41
156.953 C2H6O2PS2+ 2 156.9541 -7.27
157.9547 C[13]CH6O2PS2+ 1 157.958 -21.34
158.9495 C2H6O2PS[34]S+ 1 158.9505 -5.96
170.9688 C3H8O2PS2+ 1 170.9698 -5.64
171.9709 C2[13]CH8O2PS2+ 1 171.9737 -15.95
172.965 C3H8O2PS[34]S+ 1 172.9661 -6.48
188.9797 C3H10O3PS2+ 1 188.9803 -3.25
197.98 C4H9NO2PS2+ 1 197.9807 -3.27
198.964 C4H8O3PS2+ 1 198.9647 -3.67
199.9673 C3[13]CH8O3PS2+ 1 199.9686 -6.28
200.9598 C4H8O3PS[34]S+ 1 200.961 -6.2
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
44.9796 4820 10
46.9945 8532 18
58.9943 5164 10
61.0101 14144 30
62.0178 9960 21
76.021 3792 8
78.9939 92608 196
88.0214 227836 483
89.0243 6928 14
90.0174 9116 19
92.0264 2376 5
93.0101 29892 63
104.0166 7284 15
110.967 4044 8
119.9938 8712 18
123.9977 19544 41
124.9813 470356 999
125.9829 10204 21
126.9774 15724 33
127.0159 4912 10
128.9769 10704 22
140.9586 2700 5
142.9923 324376 688
143.995 11276 23
144.988 18376 39
155.969 14168 30
156.953 92336 196
157.9547 2512 5
158.9495 6872 14
170.9688 223544 474
171.9709 11648 24
172.965 21120 44
188.9797 2584 5
197.98 18612 39
198.964 115512 245
199.9673 5820 12
200.9598 8796 18
//
