ACCESSION: MSBNK-Athens_Univ-AU232802
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2328

CH$NAME: Clothianidin
CH$NAME: n-[(2-Chloro-5-thiazolyl)methyl]-n`-methyl-n``-nitroguanidine
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: 249.0087232
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: KEGG C18508
CH$LINK: PUBCHEM CID:213027
CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184723
CH$LINK: COMPTOX DTXSID2034465

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 4.897 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$FOCUSED_ION: BASE_PEAK 250.0151
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0159-0900000000-ed95a52036851ee8c582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0161 C4H5N2S+ 2 113.0168 -6.06
  131.9658 C4H3ClNS+ 1 131.9669 -8.79
  132.9685 C3[13]CH3ClNS+ 1 132.9708 -17.68
  133.9623 C4H3[37]ClNS+ 1 133.9645 -16.34
  134.9665 C4H4ClOS+ 2 134.9666 -0.38
  142.0423 C5H8N3S+ 2 142.0433 -7.63
  143.049 H9N5O2S+ 2 143.0471 12.85
  146.9764 C4H4ClN2S+ 1 146.9778 -9.68
  147.9836 C4H5ClN2S+ 2 147.9856 -13.9
  148.9732 C4H4[37]ClN2S+ 1 148.9754 -15.22
  148.9905 C5HN4S+ 2 148.9916 -7.69
  149.9809 C4H5[37]ClN2S+ 1 149.9832 -15.64
  153.0216 C5H5N4S+ 1 153.0229 -8.53
  167.0373 C6H7N4S+ 1 167.0386 -7.87
  168.045 C6H8N4S+ 2 168.0464 -8.53
  169.0529 C6H9N4S+ 1 169.0542 -7.83
  170.0553 C5[13]CH9N4S+ 1 170.0581 -16.55
  171.0484 C6H9N4[34]S+ 1 171.0506 -13.05
  172.9793 C5H4ClN3S+ 2 172.9809 -9.01
  174.971 C3H2ClN5S+ 2 174.9714 -2.38
  176.9688 C3H2[37]ClN5S+ 1 176.969 -1.08
  204.0215 C6H9ClN4S+ 1 204.0231 -7.64
  206.0142 C6H9ClN3OS+ 1 206.0149 -3.7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  113.0161 5168 22
  131.9658 140272 616
  132.9685 6932 30
  133.9623 42124 185
  134.9665 1464 6
  142.0423 2516 11
  143.049 2908 12
  146.9764 5096 22
  147.9836 6080 26
  148.9732 1520 6
  148.9905 1192 5
  149.9809 2192 9
  153.0216 2644 11
  167.0373 2924 12
  168.045 42048 184
  169.0529 227244 999
  170.0553 12260 53
  171.0484 7596 33
  172.9793 3584 15
  174.971 8760 38
  176.9688 2552 11
  204.0215 4456 19
  206.0142 4508 19
//