MassBank Record: AU208002

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Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208002
RECORD_TITLE: Thiacloprid-amide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 4.6 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$FOCUSED_ION: BASE_PEAK 271.0411 MS$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$SPLASH: splash10-004i-0690000000-f763657277ac88016dcc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0098 C6H5ClN+ 1 126.0105 -5.56 127.0131 C5[13]CH5ClN+ 1 127.0135 -3.15 128.0068 C6H5[37]ClN+ 1 128.0076 -6.25 129.0105 C5[13]CH5[37]ClN+ 1 129.0106 -0.78 132.0547 C7H6N3+ 2 132.0556 -7.32 144.0203 C4H5ClN4+ 5 144.0197 3.87 165.0472 C10H10Cl+ 2 165.0466 3.92 168.0308 C10H4N2O+ 3 168.0318 -6.08 186.0128 C8H9ClNS+ 2 186.0139 -5.9 187.0169 C7[13]CH9ClNS+ 1 187.0167 1.07 188.0094 C8H9[37]ClNS+ 1 188.0109 -7.98 192.0577 C9H10N3S+ 1 192.059 -6.57 193.0611 C8[13]CH10N3S+ 1 193.0615 -2.07 211.0082 C10H3N4S+ 2 211.0073 4.2 228.0346 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 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 126.0098 173124 865 127.0131 8184 40 128.0068 35444 177 129.0105 2748 13 132.0547 1592 7 144.0203 1412 7 165.0472 1128 5 168.0308 2820 14 186.0128 18144 90 187.0169 1272 6 188.0094 4924 25 192.0577 11588 57 193.0611 1428 7 211.0082 1204 6 228.0346 199824 999 229.0378 17068 85 230.0315 51480 257 231.0347 2952 14 254.0143 68456 342 255.0163 6664 33 256.0112 17680 88 257.0134 1652 8 271.0413 6308 31 272.0436 820 4 273.038 2056 10 //