ACCESSION: MSBNK-CASMI_2016-SM847002
RECORD_TITLE: Thiacloprid amide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8470

CH$NAME: Thiacloprid amide
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁ClN₄OS
CH$EXACT_MASS: 270.03421
CH$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: PUBCHEM CID:86222983
CH$LINK: INCHIKEY LEZHOZPJYAQQNU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34448786

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.190 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.0314
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0415
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 2.3.1

PK$SPLASH: splash10-004i-0970000000-b107001afbf1022298ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0108 C2H5S+ 1 61.0106 3.13
  72.9842 C3H2Cl+ 1 72.984 3.37
  90.0338 C6H4N+ 1 90.0338 -0.29
  91.0417 C6H5N+ 1 91.0417 0.44
  98.9995 C5H4Cl+ 1 98.9996 -1.03
  101.0168 C3H5N2S+ 1 101.0168 -0.11
  103.0324 C3H7N2S+ 1 103.0324 -0.11
  126.0105 C6H5ClN+ 2 126.0105 -0.3
  127.0183 C6H6ClN+ 2 127.0183 -0.42
  128.0259 C9H4O+ 2 128.0257 1.66
  129.0117 C4H5N2OS+ 2 129.0117 -0.08
  132.0556 C7H6N3+ 1 132.0556 -0.17
  143.0372 C6H8ClN2+ 2 143.0371 1.21
  144.0211 C6H7ClNO+ 1 144.0211 0.02
  165.0481 C8H9N2S+ 1 165.0481 -0.23
  168.0323 C7H7ClN3+ 2 168.0323 -0.02
  186.0139 C8H9ClNS+ 1 186.0139 -0.04
  192.0589 C9H10N3S+ 1 192.059 -0.57
  211.0089 C9H8ClN2S+ 1 211.0091 -0.91
  228.0356 C9H11ClN3S+ 1 228.0357 -0.44
  229.0192 C9H10ClN2OS+ 1 229.0197 -1.92
  254.0149 C10H9ClN3OS+ 1 254.0149 -0.33
  271.0414 C10H12ClN4OS+ 1 271.0415 -0.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  61.0108 69416.8 1
  72.9842 52125.6 1
  90.0338 618613.7 15
  91.0417 65341.5 1
  98.9995 285777.1 7
  101.0168 535189.3 13
  103.0324 409914.2 10
  126.0105 39196564 999
  127.0183 74739.3 1
  128.0259 83997.1 2
  129.0117 216231.9 5
  132.0556 349749.7 8
  143.0372 88397 2
  144.0211 208143.6 5
  165.0481 156699.8 3
  168.0323 235266 5
  186.0139 1542271 39
  192.0589 815942.2 20
  211.0089 142368.4 3
  228.0356 13007801 331
  229.0192 51621.8 1
  254.0149 18320708 466
  271.0414 4971930.5 126
//