ACCESSION: MSBNK-Athens_Univ-AU232803
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.864 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$FOCUSED_ION: BASE_PEAK 250.0155
MS$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$SPLASH: splash10-00lr-0900000000-eeaa3e09641903e0c858
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0702 C5H8N3+ 1 110.0713 -9.36
  111.0787 C5H9N3+ 1 111.0791 -3.82
  113.0162 C6H6Cl+ 2 113.0153 7.96
  114.0187 C5[13]CH6Cl+ 1 114.0192 -3.92
  115.0111 CHN5O2+ 3 115.0125 -12.37
  118.9572 C3H2ClNS+ 1 118.9591 -15.64
  119.9656 C6OS+ 2 119.9664 -6.85
  125.0809 C5H9N4+ 1 125.0822 -10.26
  126.0117 C4H4N3S+ 4 126.012 -2.52
  127.0191 C6H6ClN+ 3 127.0183 5.96
  131.9659 C4H3ClNS+ 1 131.9669 -7.7
  132.9707 C3[13]CH3ClNS+ 1 132.9708 -0.86
  133.9625 C4H3[37]ClNS+ 1 133.9645 -14.84
  134.9676 C4H4ClOS+ 3 134.9666 7.23
  135.0651 C6H7N4+ 1 135.0665 -10.63
  138.0105 C5H4N3S+ 3 138.012 -11.05
  141.0351 C5H7N3S+ 1 141.0355 -2.73
  142.0423 C5H8N3S+ 2 142.0433 -7.05
  143.05 C5H9N3S+ 2 143.0512 -8.45
  145.9689 C4H3ClN2S+ 1 145.97 -7.84
  146.9761 C4H4ClN2S+ 1 146.9778 -11.58
  147.9616 C4H3ClNOS+ 2 147.9618 -1.89
  147.9841 C4H5ClN2S+ 2 147.9856 -10.51
  148.9743 C4H4[37]ClN2S+ 1 148.9754 -7.8
  149.9806 C4H5[37]ClN2S+ 1 149.9832 -17.77
  152.0263 C6H6N3S+ 2 152.0277 -8.99
  153.0217 C5H5N4S+ 1 153.0229 -8.05
  154.0263 C2H7ClN4O2+ 1 154.0252 6.94
  167.0372 C6H7N4S+ 1 167.0386 -8.09
  168.0447 C6H8N4S+ 2 168.0464 -10.05
  169.053 C6H9N4S+ 1 169.0542 -7.48
  170.0553 C5[13]CH9N4S+ 1 170.0581 -16.7
  171.0481 C6H9N4[34]S+ 1 171.0506 -14.31
  171.9708 ClH3N5O2S+ 2 171.969 9.89
  172.9795 C5H4ClN3S+ 2 172.9809 -8.37
  173.9844 ClH5N5O2S+ 3 173.9847 -1.95
  174.9722 C5H4ClN2OS+ 2 174.9727 -3.32
  175.9742 C4[13]CH4ClN2OS+ 1 175.9766 -13.64
  176.9684 C5H4[37]ClN2OS+ 1 176.9703 -11.12
  204.0203 C6H9ClN4S+ 1 204.0231 -13.72
  206.0194 C6H9ClN3OS+ 1 206.0149 21.85
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  110.0702 1920 20
  111.0787 940 10
  113.0162 8008 86
  114.0187 756 8
  115.0111 616 6
  118.9572 472 5
  119.9656 1328 14
  125.0809 1328 14
  126.0117 976 10
  127.0191 1692 18
  131.9659 92848 999
  132.9707 6464 69
  133.9625 28540 307
  134.9676 1872 20
  135.0651 660 7
  138.0105 912 9
  141.0351 552 5
  142.0423 4436 47
  143.05 1144 12
  145.9689 584 6
  146.9761 8240 88
  147.9616 848 9
  147.9841 5988 64
  148.9743 2572 27
  149.9806 2660 28
  152.0263 548 5
  153.0217 6160 66
  154.0263 1076 11
  167.0372 4540 48
  168.0447 11020 118
  169.053 78896 848
  170.0553 6152 66
  171.0481 2936 31
  171.9708 1080 11
  172.9795 3432 36
  173.9844 628 6
  174.9722 6772 72
  175.9742 532 5
  176.9684 1756 18
  204.0203 636 6
  206.0194 528 5
//