ACCESSION: MSBNK-CASMI_2016-SM837901
RECORD_TITLE: Dimethoate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8379
CH$NAME: Dimethoate
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12NO3PS2
CH$EXACT_MASS: 228.99962
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.076 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.0066
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
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 2.3.1
PK$SPLASH: splash10-006y-1900000000-040c38c1fc22b2f6b3fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9952 C2H3S+ 1 58.995 2.73
61.0108 C2H5S+ 1 61.0106 2.13
62.0186 C2H6S+ 1 62.0185 1.7
76.0217 C2H6NS+ 1 76.0215 2.48
78.9944 CH4O2P+ 1 78.9943 0.25
86.0059 C3H4NS+ 1 86.0059 0.18
88.0215 C3H6NS+ 1 88.0215 0.02
93.01 C2H6O2P+ 1 93.01 -0.2
104.0164 C3H6NOS+ 1 104.0165 -0.64
110.9661 CH4O2PS+ 1 110.9664 -2.69
119.9936 C3H6NS2+ 1 119.9936 0.05
123.9981 C2H7NOPS+ 1 123.998 0.69
124.9821 C2H6O2PS+ 1 124.9821 -0.01
126.0105 C5H5NOP+ 1 126.0103 1.76
127.0155 C2H8O4P+ 1 127.0155 0.27
128.0075 CH8N2OS2+ 1 128.0073 2.2
128.977 CH6O3PS+ 1 128.977 0.06
140.9591 C2H6OPS2+ 1 140.9592 -0.92
142.9926 C2H8O3PS+ 1 142.9926 -0.03
143.9994 H7N3O2PS+ 2 143.9991 2.25
144.9968 H7N3O2S2+ 1 144.9974 -4.18
155.9701 C2H7NOPS2+ 1 155.9701 0.12
156.9542 C2H6O2PS2+ 1 156.9541 0.28
157.0083 C3H10O3PS+ 1 157.0083 0.14
158.9699 C2H8O2PS2+ 1 158.9698 0.8
170.9698 C3H8O2PS2+ 1 170.9698 -0.17
188.9803 C3H10O3PS2+ 1 188.9803 -0.34
197.9807 C4H9NO2PS2+ 1 197.9807 0.2
198.9647 C4H8O3PS2+ 1 198.9647 0.1
202.9961 C4H12O3PS2+ 1 202.996 0.33
230.007 C5H13NO3PS2+ 1 230.0069 0.64
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
58.9952 351310.3 6
61.0108 1145031.5 21
62.0186 589532 10
76.0217 149567 2
78.9944 4278623 79
86.0059 93428.3 1
88.0215 25487352 474
93.01 1500748.5 27
104.0164 412854.3 7
110.9661 331327.3 6
119.9936 1080090.9 20
123.9981 972312.4 18
124.9821 21577262 401
126.0105 147685.7 2
127.0155 352695.8 6
128.0075 758004.3 14
128.977 849173.6 15
140.9591 201976 3
142.9926 53677452 999
143.9994 138025.4 2
144.9968 77144.3 1
155.9701 784464.9 14
156.9542 5532062 102
157.0083 1318280.2 24
158.9699 836865.4 15
170.9698 30860000 574
188.9803 407526.5 7
197.9807 2826798.2 52
198.9647 46635544 867
202.9961 65998.9 1
230.007 2171168.5 40
//
