ACCESSION: MSBNK-CASMI_2016-SM845501
RECORD_TITLE: Clothianidin; 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 8455

CH$NAME: Clothianidin
CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₈ClN₅O₂S
CH$EXACT_MASS: 249.00872
CH$SMILES: CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
CH$LINK: CAS 15203-78-8
CH$LINK: CHEBI 39177
CH$LINK: KEGG C18508
CH$LINK: PUBCHEM CID:213027
CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184723
CH$LINK: COMPTOX DTXSID2034465

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

MS$FOCUSED_ION: BASE_PEAK 230.0067
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
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$SPLASH: splash10-0159-0900000000-6051e268db31a3c4ca6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0449 C2H5N2+ 1 57.0447 2.65
  58.0527 C2H6N2+ 1 58.0525 2.94
  63.9949 CH3ClN+ 1 63.9949 1.39
  69.0448 C3H5N2+ 1 69.0447 1.36
  70.9951 C3H3S+ 1 70.995 0.84
  78.9403 CClS+ 1 78.9404 -0.86
  86.0059 C3H4NS+ 1 86.0059 0.1
  87.0138 C3H5NS+ 1 87.0137 0.41
  96.0556 C4H6N3+ 1 96.0556 -0.36
  109.0634 C5H7N3+ 1 109.0634 -0.28
  110.0713 C5H8N3+ 1 110.0713 0.08
  111.0791 C5H9N3+ 1 111.0791 0.15
  112.0089 C4H4N2S+ 1 112.009 -0.23
  113.0168 C4H5N2S+ 1 113.0168 0.12
  119.967 C3H3ClNS+ 2 119.9669 0.22
  121.9825 C3H5ClNS+ 2 121.9826 -0.39
  125.0823 C5H9N4+ 1 125.0822 0.7
  126.012 C4H4N3S+ 1 126.012 -0.18
  127.0198 C4H5N3S+ 1 127.0199 -0.18
  131.9669 C4H3ClNS+ 1 131.9669 -0.06
  132.9748 C4H4ClNS+ 1 132.9747 0.27
  135.0664 C6H7N4+ 1 135.0665 -0.75
  141.0354 C5H7N3S+ 1 141.0355 -0.74
  142.0434 C5H8N3S+ 1 142.0433 0.4
  143.051 C5H9N3S+ 1 143.0512 -0.95
  145.9701 C4H3ClN2S+ 1 145.97 0.6
  146.9778 C4H4ClN2S+ 1 146.9778 0.01
  147.9617 C4H3ClNOS+ 1 147.9618 -1.13
  147.9856 C4H5ClN2S+ 1 147.9856 -0.35
  148.9935 C4H6ClN2S+ 1 148.9935 0.1
  152.0277 C6H6N3S+ 1 152.0277 0.27
  153.023 C5H5N4S+ 1 153.0229 0.21
  167.0387 C6H7N4S+ 1 167.0386 0.58
  168.0464 C6H8N4S+ 1 168.0464 0.14
  169.0542 C6H9N4S+ 1 169.0542 -0.02
  172.981 C5H4ClN3S+ 1 172.9809 0.35
  174.9728 C5H4ClN2OS+ 1 174.9727 0.33
  186.9967 C6H6ClN3S+ 1 186.9965 0.82
  203.0154 C6H8ClN4S+ 1 203.0153 0.63
  204.0232 C6H9ClN4S+ 1 204.0231 0.5
  206.0151 C6H9ClN3OS+ 1 206.0149 0.57
  220.0182 C6H9ClN4OS+ 1 220.018 1.01
  250.0161 C6H9ClN5O2S+ 1 250.016 0.31
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.0449 194030 9
  58.0527 50076 2
  63.9949 87539.9 4
  69.0448 20822.4 1
  70.9951 428262.6 21
  78.9403 68421.4 3
  86.0059 467838.2 23
  87.0138 55495.7 2
  96.0556 36905.2 1
  109.0634 80503 4
  110.0713 3161906.8 158
  111.0791 1109124.2 55
  112.0089 46045.7 2
  113.0168 5053273 253
  119.967 211412.6 10
  121.9825 49550.3 2
  125.0823 57589.1 2
  126.012 23715.7 1
  127.0198 151859.9 7
  131.9669 19942224 999
  132.9748 88311.8 4
  135.0664 22388.8 1
  141.0354 21161.3 1
  142.0434 344151 17
  143.051 145471.1 7
  145.9701 21294.5 1
  146.9778 634449.5 31
  147.9617 45862.1 2
  147.9856 435730.4 21
  148.9935 94224.1 4
  152.0277 57109.1 2
  153.023 218574.9 10
  167.0387 210736.7 10
  168.0464 4590022.5 229
  169.0542 19930454 998
  172.981 242242.1 12
  174.9728 626483.9 31
  186.9967 57138.8 2
  203.0154 109908.1 5
  204.0232 495942.8 24
  206.0151 626657.2 31
  220.0182 106387.2 5
  250.0161 1642563.2 82
//