MassBank Record: SM842402



 Thiacloprid; 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: SM842402
RECORD_TITLE: Thiacloprid; 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 8424

CH$NAME: Thiacloprid CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.02364 CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: CHEBI 39176 CH$LINK: PUBCHEM CID:115224 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21865404
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 7.779 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0306 MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 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$SPLASH: splash10-004i-0940000000-7c4c39dbe9ae6590fa36 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0232 C5H3+ 1 63.0229 3.64 72.9839 C3H2Cl+ 1 72.984 -0.6 81.0336 C2H8ClN+ 1 81.034 -4.79 90.0338 C6H4N+ 1 90.0338 -0.21 91.0416 C6H5N+ 1 91.0417 -0.39 98.9995 C5H4Cl+ 1 98.9996 -0.57 126.0105 C6H5ClN+ 1 126.0105 -0.24 128.0261 C6H7ClN+ 1 128.0262 -0.35 144.021 C6H7ClNO+ 2 144.0211 -0.3 151.0056 C7H4ClN2+ 1 151.0058 -0.75 157.051 C8H5N4+ 1 157.0509 0.68 186.0139 C8H9ClNS+ 1 186.0139 -0.04 190.0432 C9H8N3S+ 1 190.0433 -0.69 193.0276 C8H6ClN4+ 1 193.0276 0.21 194.0478 C9H9ClN3+ 1 194.048 -0.88 211.0091 C9H8ClN2S+ 1 211.0091 -0.04 217.0543 C10H9N4S+ 1 217.0542 0.03 226.02 C9H9ClN3S+ 1 226.02 0.12 236.0044 C10H7ClN3S+ 1 236.0044 -0.05 253.0309 C10H10ClN4S+ 1 253.0309 -0.19 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 63.0232 300933.3 1 72.9839 494654.7 2 81.0336 314422.6 1 90.0338 5103102.5 25 91.0416 633046.8 3 98.9995 2178436.8 10 126.0105 201998224 999 128.0261 273389.7 1 144.021 1715897.8 8 151.0056 1068938.2 5 157.051 392325.3 1 186.0139 12538586 62 190.0432 429401.4 2 193.0276 386882.8 1 194.0478 269282.7 1 211.0091 1690273.8 8 217.0543 1649533.1 8 226.02 2192658 10 236.0044 848095.9 4 253.0309 100396432 496 //