MassBank Record: UF404404



 Thiacloprid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF404404
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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-0940000000-08d69bd4834ceefa40be PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 90.0338 C6H4N+ 1 90.0338 -0.02 103.0325 C3H7N2S+ 1 103.0324 0.45 126.0104 C6H5ClN+ 1 126.0105 -0.79 128.0259 C6H7ClN+ 1 128.0262 -1.65 141.0215 C6H6ClN2+ 1 141.0214 0.41 151.0058 C7H4ClN2+ 1 151.0058 0.34 157.0509 C8H5N4+ 1 157.0509 -0.13 158.0714 C9H8N3+ 1 158.0713 0.68 166.0169 C7H5ClN3+ 1 166.0167 1.71 186.0138 C8H9ClNS+ 1 186.0139 -0.19 190.0433 C9H8N3S+ 1 190.0433 -0.07 193.0275 C8H6ClN4+ 1 193.0276 -0.02 194.048 C9H9ClN3+ 1 194.048 0.25 205.0277 C9H6ClN4+ 1 205.0276 0.71 209.9886 C8H5ClN3S+ 1 209.9887 -0.56 211.0091 C9H8ClN2S+ 1 211.0091 -0.16 217.0541 C10H9N4S+ 1 217.0542 -0.54 218.0623 C10H10N4S+ 1 218.0621 0.99 220.051 C10H9ClN4+ 1 220.051 -0.2 224.9991 C8H6ClN4S+ 1 224.9996 -2.17 226.02 C9H9ClN3S+ 1 226.02 -0.1 236.0043 C10H7ClN3S+ 1 236.0044 -0.25 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 90.0338 11651.7 7 103.0325 2275.9 1 126.0104 1570176.9 999 128.0259 7183.4 4 141.0215 3662.9 2 151.0058 54553.4 34 157.0509 23229.7 14 158.0714 3985.9 2 166.0169 6813.6 4 186.0138 883221.3 561 190.0433 44647.7 28 193.0275 83040.2 52 194.048 59793.5 38 205.0277 27976.5 17 209.9886 1707.2 1 211.0091 278800.9 177 217.0541 373782.3 237 218.0623 8551.7 5 220.051 3411.9 2 224.9991 5470.3 3 226.02 625476.5 397 236.0043 163405.6 103 //