ACCESSION: MSBNK-Athens_Univ-AU232857
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.832 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 248.0011
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014j-0940000000-bc4db0ff85c5a89f943c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0267 CH6ClN5O- 3 139.0266 0.54
  149.9999 C5H2N4S- 2 150.0006 -4.67
  151.0088 C5H3N4S- 1 151.0084 2.88
  165.0235 C6H5N4S- 1 165.024 -3.31
  166.0314 C6H6N4S- 1 166.0319 -2.59
  167.0204 C6H5N4[34]S- 1 167.0193 6.82
  168.0208 C6H5ClN4- 2 168.0208 0.15
  195.0208 C6H5N5OS- 1 195.022 -6.56
  212.0256 C6H6N5O2S- 1 212.0248 3.83
  248.0015 C6H7ClN5O2S- 1 248.0014 0.29
  249.9997 C6H7[37]ClN5O2S- 1 249.9979 7.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  139.0267 1136 215
  149.9999 1100 208
  151.0088 564 106
  165.0235 5272 999
  166.0314 2008 380
  167.0204 324 61
  168.0208 800 151
  195.0208 1228 232
  212.0256 920 174
  248.0015 4220 799
  249.9997 1348 255
//