MassBank Record: SM837901



 Dimethoate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 2973
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //