MassBank Record: UF404403



 Thiacloprid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404403
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 35; 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
PUBLICATION: 
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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: splash10-0zw0000000-cd3772d0703653c133e2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0339 C6H4N+ 1 90.0338 0.49 98.9994 C5H4Cl+ 1 98.9996 -1.92 103.0324 C3H7N2S+ 1 103.0324 -0.44 126.0104 C6H5ClN+ 1 126.0105 -0.54 128.0262 C6H7ClN+ 1 128.0262 0.49 141.0216 C6H6ClN2+ 1 141.0214 1.06 151.0058 C7H4ClN2+ 1 151.0058 0.44 157.0509 C8H5N4+ 1 157.0509 0.45 158.0709 C9H8N3+ 1 158.0713 -2.6 166.0168 C7H5ClN3+ 1 166.0167 0.61 186.0139 C8H9ClNS+ 1 186.0139 0.14 190.0433 C9H8N3S+ 1 190.0433 -0.07 193.0277 C8H6ClN4+ 1 193.0276 0.53 194.048 C9H9ClN3+ 1 194.048 0.25 205.0277 C9H6ClN4+ 1 205.0276 0.86 209.9883 C8H5ClN3S+ 1 209.9887 -2.16 211.0091 C9H8ClN2S+ 1 211.0091 -0.09 217.0542 C10H9N4S+ 1 217.0542 -0.33 218.0622 C10H10N4S+ 1 218.0621 0.57 220.0517 C10H9ClN4+ 1 220.051 2.85 224.9999 C8H6ClN4S+ 1 224.9996 1.02 226.02 C9H9ClN3S+ 1 226.02 0.11 236.0044 C10H7ClN3S+ 1 236.0044 0.07 253.0309 C10H10ClN4S+ 1 253.0309 0.01 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 90.0339 7812.8 6 98.9994 2226.4 1 103.0324 2021.7 1 126.0104 1277059.9 999 128.0262 5363.2 4 141.0216 1897.7 1 151.0058 45930.1 35 157.0509 20459.1 16 158.0709 3435.7 2 166.0168 4635.3 3 186.0139 723910.2 566 190.0433 38065.5 29 193.0277 68389.5 53 194.048 44163.9 34 205.0277 24247 18 209.9883 3524.7 2 211.0091 223973.1 175 217.0542 301058.2 235 218.0622 7395.8 5 220.0517 1650.1 1 224.9999 3269.7 2 226.02 525441.9 411 236.0044 136891.9 107 253.0309 878350.8 687 //