MassBank Record: SM845551



 Clothianidin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM845551
RECORD_TITLE: Clothianidin; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8455

CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H8ClN5O2S CH$EXACT_MASS: 249.00872 CH$SMILES: CN=C(NCC1=CN=C(Cl)S1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 15203-78-8 CH$LINK: CHEBI 39177 CH$LINK: KEGG C18508 CH$LINK: PUBCHEM CID:213027 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 184723
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 5.970 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 248.0014 MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 MS$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: splash10-014j-0930000000-6ac1af4e98bf8f7a4d2b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0236 C2HN5- 1 95.0237 -1.21 117.9518 C3HClNS- 1 117.9524 -4.8 122.0356 C5H4N3O- 1 122.036 -3.02 139.0265 CH6ClN5O- 2 139.0266 -1.09 150.0004 C5H2N4S- 1 150.0006 -0.84 151.0085 C5H3N4S- 1 151.0084 0.65 165.0239 C6H5N4S- 1 165.024 -0.59 166.0318 C6H6N4S- 1 166.0319 -0.52 168.0238 C6H6N3OS- 1 168.0237 0.36 195.022 C6H5N5OS- 1 195.022 -0.33 208.0183 C3H7ClN7S- 2 208.0178 2.51 212.0256 C6H6N5O2S- 1 212.0248 3.88 248.0014 C6H7ClN5O2S- 1 248.0014 -0.19 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 95.0236 7886.6 76 117.9518 8995 86 122.0356 16776.2 162 139.0265 18606.1 179 150.0004 42889.5 414 151.0085 7602.6 73 165.0239 103446.6 999 166.0318 40277.7 388 168.0238 6378.3 61 195.022 4888.1 47 208.0183 3693.2 35 212.0256 22999.1 222 248.0014 74303.5 717 //