MassBank Record: AU208001

Home Search Record Index Data Privacy Imprint


Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU208001
RECORD_TITLE: Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2080

CH$NAME: Thiacloprid-amide CH$NAME: SCHEMBL2190770 CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H11ClN4OS CH$EXACT_MASS: 270.0342097 CH$SMILES: NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1 CH$IUPAC: InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16) CH$LINK: CAS 676228-91-4 CH$LINK: PUBCHEM CID:86222983 CH$LINK: INCHIKEY LEZHOZPJYAQQNU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 34448786
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 271.0409 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0fk9-0090000000-6130f2429907fe61c649 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0095 C9H2O+ 3 126.01 -4 186.0118 C9H4N3S+ 2 186.012 -1.37 192.0594 C9H10N3S+ 1 192.059 2.25 228.0346 C9H11ClN3S+ 1 228.0357 -4.79 229.0378 C8[13]CH11ClN3S+ 1 229.0382 -1.75 230.0315 C9H11[37]ClN3S+ 1 230.0327 -5.22 231.0347 C8[13]CH11[37]ClN3S+ 1 231.0352 -2.16 254.0143 C10H9ClN3OS+ 1 254.0149 -2.7 255.0163 C9[13]CH9ClN3OS+ 1 255.0175 -4.71 256.0112 C10H9[37]ClN3OS+ 1 256.012 -3.12 257.0134 C9[13]CH9[37]ClN3OS+ 1 257.0146 -4.67 271.0413 C10H12ClN4OS+ 1 271.0415 -0.86 272.0436 C9[13]CH12ClN4OS+ 1 272.0439 -1.1 273.038 C10H12[37]ClN4OS+ 1 273.0386 -2.2 274.0406 C9[13]CH12[37]ClN4OS+ 1 274.041 -1.46 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 126.0095 6396 36 186.0118 1516 8 192.0594 976 5 228.0346 86352 494 229.0378 7700 44 230.0315 25132 143 231.0347 1604 9 254.0143 146824 841 255.0163 16040 91 256.0112 42640 244 257.0134 2712 15 271.0413 174388 999 272.0436 19636 170 273.038 54096 309 274.0406 3316 18 //