ACCESSION: MSBNK-Athens_Univ-AU232805
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.880 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$FOCUSED_ION: BASE_PEAK 250.0156
MS$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$SPLASH: splash10-001i-0900000000-7bbe69f6a7060618a37e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0706 C5H8N3+ 1 110.0713 -6.44
  111.0779 C5H9N3+ 1 111.0791 -10.49
  113.0157 C6H6Cl+ 2 113.0153 4.08
  118.9603 C3H2ClNS+ 1 118.9591 10.42
  119.9664 C6OS+ 2 119.9664 0
  121.9618 C3H3ClOS+ 1 121.9588 24.79
  125.0044 C4H3N3S+ 4 125.0042 1.21
  126.0117 C4H4N3S+ 4 126.012 -2.49
  131.966 C4H3ClNS+ 1 131.9669 -6.69
  132.9731 C4H4ClNS+ 1 132.9747 -12.06
  133.9626 C4H3[37]ClNS+ 1 133.9645 -14.36
  134.9698 C4H4[37]ClNS+ 1 134.9723 -18.65
  138.0105 C5H4N3S+ 3 138.012 -11.17
  142.0413 H8N5O2S+ 3 142.0393 13.71
  144.9618 C4H2ClN2S+ 1 144.9622 -2.31
  146.9543 C4H2ClNOS+ 2 146.954 1.64
  146.9762 C4H4ClN2S+ 1 146.9778 -11.34
  147.9839 C5N4S+ 2 147.9838 0.67
  148.9745 C4H4[37]ClN2S+ 1 148.9754 -6.42
  152.0138 C5H4N4S+ 2 152.0151 -8.69
  153.0212 C5H5N4S+ 1 153.0229 -11.08
  154.0265 C2H7ClN4O2+ 1 154.0252 8.4
  167.0367 C6H7N4S+ 2 167.0386 -11.55
  168.0455 C6H8N4S+ 1 168.0464 -5.53
  169.0524 C6H9N4S+ 1 169.0542 -10.72
  171.9726 C5H3ClN3S+ 2 171.9731 -2.84
  174.9697 C3H2ClN5S+ 2 174.9714 -9.63
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  110.0706 476 30
  111.0779 372 23
  113.0157 1904 122
  118.9603 640 41
  119.9664 1352 87
  121.9618 968 62
  125.0044 412 26
  126.0117 1552 99
  131.966 15516 999
  132.9731 4020 258
  133.9626 6144 395
  134.9698 1036 66
  138.0105 756 48
  142.0413 668 43
  144.9618 436 28
  146.9543 312 20
  146.9762 2172 139
  147.9839 424 27
  148.9745 560 36
  152.0138 676 43
  153.0212 1404 90
  154.0265 392 25
  167.0367 904 58
  168.0455 320 20
  169.0524 1152 74
  171.9726 780 50
  174.9697 652 41
//