ACCESSION: MSBNK-CASMI_2016-SM842402
RECORD_TITLE: Thiacloprid; 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 8424
CH$NAME: Thiacloprid
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9ClN4S
CH$EXACT_MASS: 252.02364
CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
CH$LINK: CAS
111988-49-9
CH$LINK: CHEBI
39175
CH$LINK: PUBCHEM
CID:115224
CH$LINK: INCHIKEY
HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21865404
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 7.779 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.0306
MS$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 2.3.1
PK$SPLASH: splash10-004i-0940000000-7c4c39dbe9ae6590fa36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0232 C5H3+ 1 63.0229 3.64
72.9839 C3H2Cl+ 1 72.984 -0.6
81.0336 C2H8ClN+ 1 81.034 -4.79
90.0338 C6H4N+ 1 90.0338 -0.21
91.0416 C6H5N+ 1 91.0417 -0.39
98.9995 C5H4Cl+ 1 98.9996 -0.57
126.0105 C6H5ClN+ 1 126.0105 -0.24
128.0261 C6H7ClN+ 1 128.0262 -0.35
144.021 C6H7ClNO+ 2 144.0211 -0.3
151.0056 C7H4ClN2+ 1 151.0058 -0.75
157.051 C8H5N4+ 1 157.0509 0.68
186.0139 C8H9ClNS+ 1 186.0139 -0.04
190.0432 C9H8N3S+ 1 190.0433 -0.69
193.0276 C8H6ClN4+ 1 193.0276 0.21
194.0478 C9H9ClN3+ 1 194.048 -0.88
211.0091 C9H8ClN2S+ 1 211.0091 -0.04
217.0543 C10H9N4S+ 1 217.0542 0.03
226.02 C9H9ClN3S+ 1 226.02 0.12
236.0044 C10H7ClN3S+ 1 236.0044 -0.05
253.0309 C10H10ClN4S+ 1 253.0309 -0.19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.0232 300933.3 1
72.9839 494654.7 2
81.0336 314422.6 1
90.0338 5103102.5 25
91.0416 633046.8 3
98.9995 2178436.8 10
126.0105 201998224 999
128.0261 273389.7 1
144.021 1715897.8 8
151.0056 1068938.2 5
157.051 392325.3 1
186.0139 12538586 62
190.0432 429401.4 2
193.0276 386882.8 1
194.0478 269282.7 1
211.0091 1690273.8 8
217.0543 1649533.1 8
226.02 2192658 10
236.0044 848095.9 4
253.0309 100396432 496
//
