ACCESSION: MSBNK-Athens_Univ-AU232804
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.840 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$FOCUSED_ION: BASE_PEAK 250.0154
MS$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$SPLASH: splash10-001i-0900000000-5da6802970eb5564f158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0708 C5H8N3+ 1 110.0713 -3.96
  111.0782 C5H9N3+ 1 111.0791 -8.35
  113.0159 C6H6Cl+ 2 113.0153 6.03
  114.0205 C5[13]CH6Cl+ 1 114.0192 11.7
  115.0117 C6H6[37]Cl+ 1 115.0129 -10.26
  118.9587 C3H2ClNS+ 1 118.9591 -3.76
  119.9654 C3H3ClNS+ 2 119.9669 -12.96
  120.9561 C3H2[37]ClNS+ 1 120.9567 -4.78
  121.9638 C3H3[37]ClNS+ 1 121.9645 -5.68
  125.0816 C5H9N4+ 1 125.0822 -4.18
  126.0108 C6H5ClN+ 4 126.0105 2.67
  127.0183 C6H6ClN+ 3 127.0183 -0.23
  128.0266 C6H7ClN+ 3 128.0262 3.44
  131.9658 C4H3ClNS+ 1 131.9669 -8.18
  132.9724 C4H4ClNS+ 1 132.9747 -17.31
  133.9626 C4H3[37]ClNS+ 1 133.9645 -14.43
  134.9693 C4H4[37]ClNS+ 1 134.9723 -22.73
  135.0654 C6H7N4+ 1 135.0665 -8.62
  138.0109 C5H4N3S+ 3 138.012 -8.18
  140.0273 C5H6N3S+ 1 140.0277 -2.73
  141.0352 C5H7N3S+ 1 141.0355 -2.35
  142.0421 C5H8N3S+ 2 142.0433 -8.86
  143.0482 H9N5O2S+ 2 143.0471 7.67
  146.9769 C4H4ClN2S+ 1 146.9778 -6.56
  147.9844 C4H5ClN2S+ 2 147.9856 -8.77
  148.9729 C4H4[37]ClN2S+ 1 148.9754 -16.79
  149.9804 C4H5[37]ClN2S+ 1 149.9832 -18.82
  152.0146 C5H4N4S+ 2 152.0151 -3.34
  152.0242 CH6N5O2S+ 3 152.0237 3.43
  153.0216 C5H5N4S+ 1 153.0229 -9.04
  154.028 C5H6N4S+ 2 154.0308 -17.68
  167.0373 C6H7N4S+ 1 167.0386 -7.75
  168.0454 C6H8N4S+ 1 168.0464 -6.23
  169.0528 C6H9N4S+ 1 169.0542 -8.79
  170.0565 C5[13]CH9N4S+ 1 170.0581 -9.94
  171.0492 C6H9N4[34]S+ 1 171.0506 -8.1
  171.9712 C5H3ClN3S+ 2 171.9731 -10.71
  172.9806 C5H4ClN3S+ 2 172.9809 -1.88
  173.9691 C5H3[37]ClN3S+ 1 173.9707 -9.19
  173.9833 ClH5N5O2S+ 3 173.9847 -7.89
  174.9716 C3H2ClN5S+ 2 174.9714 1.37
  176.9679 C3H2[37]ClN5S+ 1 176.969 -6.46
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  110.0708 1276 20
  111.0782 1348 22
  113.0159 6352 104
  114.0205 648 10
  115.0117 824 13
  118.9587 1116 18
  119.9654 2968 48
  120.9561 460 7
  121.9638 1160 19
  125.0816 1296 21
  126.0108 2280 37
  127.0183 1840 30
  128.0266 352 5
  131.9658 60764 999
  132.9724 7480 122
  133.9626 21524 353
  134.9693 2404 39
  135.0654 504 8
  138.0109 1632 26
  140.0273 472 7
  141.0352 696 11
  142.0421 4620 75
  143.0482 436 7
  146.9769 7408 121
  147.9844 3528 58
  148.9729 2376 39
  149.9804 1332 21
  152.0146 776 12
  152.0242 548 9
  153.0216 5448 89
  154.028 1600 26
  167.0373 3924 64
  168.0454 2088 34
  169.0528 16648 273
  170.0565 1588 26
  171.0492 748 12
  171.9712 1676 27
  172.9806 716 11
  173.9691 636 10
  173.9833 436 7
  174.9716 4344 71
  176.9679 1548 25
//