ACCESSION: MSBNK-CASMI_2016-SM847101
RECORD_TITLE: Thiamethoxam; 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 8471

CH$NAME: Thiamethoxam
CH$NAME: (NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀ClN₅O₃S
CH$EXACT_MASS: 291.01929
CH$SMILES: CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
CH$LINK: CAS 153719-23-4
CH$LINK: CHEBI 39186
CH$LINK: KEGG C18513
CH$LINK: PUBCHEM CID:5821911
CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N
CH$LINK: CHEMSPIDER 4712649

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 3.729 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 174.054
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
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$SPLASH: splash10-01q9-0960000000-746796cf9eea25f7c980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0449 C2H5N2+ 1 57.0447 3.58
  67.0418 C4H5N+ 1 67.0417 1.56
  69.0448 C3H5N2+ 1 69.0447 1.14
  70.0527 C3H6N2+ 1 70.0525 2.62
  70.9951 C3H3S+ 1 70.995 1.06
  72.0683 C3H8N2+ 1 72.0682 1.97
  81.0448 C4H5N2+ 1 81.0447 1.29
  87.9949 C3H3ClN+ 1 87.9949 0
  96.0556 C4H6N3+ 1 96.0556 -0.2
  98.0059 C4H4NS+ 1 98.0059 0.03
  99.0012 C3H3N2S+ 1 99.0011 0.35
  99.0554 C4H7N2O+ 2 99.0553 1
  100.0632 C4H8N2O+ 2 100.0631 0.61
  108.0556 C5H6N3+ 1 108.0556 0.06
  110.0713 C5H8N3+ 1 110.0713 0.28
  112.0215 C5H6NS+ 1 112.0215 -0.39
  113.0168 C4H5N2S+ 1 113.0168 0.32
  122.0713 C6H8N3+ 1 122.0713 0.18
  123.0791 C6H9N3+ 1 123.0791 0
  125.0168 C5H5N2S+ 1 125.0168 0.34
  126.0246 C5H6N2S+ 1 126.0246 0.16
  131.9669 C4H3ClNS+ 2 131.9669 0.06
  138.012 C5H4N3S+ 1 138.012 -0.42
  139.0324 C6H7N2S+ 1 139.0324 -0.02
  140.0277 C5H6N3S+ 1 140.0277 -0.27
  144.0642 C4H8N4O2+ 2 144.0642 0.11
  144.9746 C5H4ClNS+ 2 144.9747 -1.36
  145.97 C4H3ClN2S+ 2 145.97 0.08
  146.9778 C4H4ClN2S+ 2 146.9778 -0.09
  147.0665 C7H7N4+ 1 147.0665 -0.19
  151.0199 C6H5N3S+ 1 151.0199 0.34
  152.0277 C6H6N3S+ 1 152.0277 0.17
  154.0433 C6H8N3S+ 1 154.0433 -0.08
  155.0511 C6H9N3S+ 1 155.0512 -0.75
  160.9934 C5H6ClN2S+ 2 160.9935 -0.29
  165.0232 C6H5N4S+ 1 165.0229 1.56
  165.0771 C7H9N4O+ 1 165.0771 -0.05
  172.9809 C5H4ClN3S+ 2 172.9809 0.17
  174.9728 C5H4ClN2OS+ 2 174.9727 0.24
  179.0386 C7H7N4S+ 1 179.0386 0.09
  180.0464 C7H8N4S+ 1 180.0464 0.11
  181.0542 C7H9N4S+ 1 181.0542 -0.04
  185.9887 C6H5ClN3S+ 1 185.9887 -0.26
  186.9968 C6H6ClN3S+ 1 186.9965 1.23
  199.0649 C7H11N4OS+ 1 199.0648 0.58
  210.057 C8H10N4OS+ 1 210.057 0.27
  211.0648 C8H11N4OS+ 1 211.0648 0.15
  215.0155 C7H8ClN4S+ 1 215.0153 1.08
  216.0232 C7H9ClN4S+ 1 216.0231 0.46
  245.0259 C8H10ClN4OS+ 1 245.0258 0.4
  246.0338 C8H11ClN4OS+ 1 246.0337 0.49
  248.0252 C8H11ClN3O2S+ 1 248.0255 -1.11
  262.0166 C7H9ClN5O2S+ 1 262.016 2.17
  292.0266 C8H11ClN5O3S+ 1 292.0266 0.22
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  57.0449 45782.7 4
  67.0418 47285.7 4
  69.0448 1023264.9 101
  70.0527 12830.6 1
  70.9951 232958.9 23
  72.0683 11852.1 1
  81.0448 14701.8 1
  87.9949 15209 1
  96.0556 13963.7 1
  98.0059 35786.7 3
  99.0012 288375.2 28
  99.0554 38973.2 3
  100.0632 33053.9 3
  108.0556 185154.9 18
  110.0713 13949.8 1
  112.0215 74191.6 7
  113.0168 72794.7 7
  122.0713 1125417.8 112
  123.0791 123614.9 12
  125.0168 281783 28
  126.0246 33659.2 3
  131.9669 7480088.5 744
  138.012 175349.8 17
  139.0324 145456.4 14
  140.0277 12168.4 1
  144.0642 11120.5 1
  144.9746 25539.5 2
  145.97 32670.8 3
  146.9778 32177.2 3
  147.0665 48252.7 4
  151.0199 347973.6 34
  152.0277 1026732.1 102
  154.0433 75741 7
  155.0511 39659.9 3
  160.9934 86917.2 8
  165.0232 32525 3
  165.0771 32989.9 3
  172.9809 39862.3 3
  174.9728 330742.9 32
  179.0386 52222.4 5
  180.0464 911073.2 90
  181.0542 4280246.5 426
  185.9887 28854.9 2
  186.9968 30875.9 3
  199.0649 181625.1 18
  210.057 1708893.9 170
  211.0648 10035472 999
  215.0155 76869.7 7
  216.0232 16285.6 1
  245.0259 105992.6 10
  246.0338 484863.1 48
  248.0252 106219.3 10
  262.0166 14761.3 1
  292.0266 626029.4 62
//