MassBank Record: UF404402



 Thiacloprid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404402
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4044

CH$NAME: Thiacloprid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H9ClN4S CH$EXACT_MASS: 252.0236 CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 CH$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/b14-10+ CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N CH$LINK: CHEMSPIDER 10619142
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.570 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1327 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-3900000000-0547a324fa8971fb823d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.9838 C3H2Cl+ 1 72.984 -1.75 90.0338 C6H4N+ 1 90.0338 -0.69 91.0416 C6H5N+ 1 91.0417 -0.84 98.9995 C5H4Cl+ 1 98.9996 -0.92 126.0104 C6H5ClN+ 1 126.0105 -1.15 144.021 C6H7ClNO+ 2 144.0211 -0.3 151.0058 C7H4ClN2+ 1 151.0058 0.34 166.0164 C7H5ClN3+ 1 166.0167 -1.59 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 72.9838 39327.9 18 90.0338 371369.2 179 91.0416 59877.8 28 98.9995 294055.6 141 126.0104 2071907.6 999 144.021 72009.6 34 151.0058 9191.7 4 166.0164 2830.6 1 //