MassBank Record: SM845501



 Clothianidin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 184723
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.944 min AC$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 //