ACCESSION: MSBNK-Athens_Univ-AU232801
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.875 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$FOCUSED_ION: BASE_PEAK 250.0153
MS$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$SPLASH: splash10-0gb9-0940000000-ec3d15840e92f79f50ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.9657 C4H3ClNS+ 1 131.9669 -9.14
  132.9686 C3[13]CH3ClNS+ 1 132.9708 -16.83
  133.9624 C4H3[37]ClNS+ 1 133.9645 -15.77
  134.9653 C2H2ClN3S+ 2 134.9652 0.52
  146.9763 C4H4ClN2S+ 1 146.9778 -10.29
  168.0451 C6H8N4S+ 1 168.0464 -8.08
  169.0529 C6H9N4S+ 1 169.0542 -8.14
  170.0555 C5[13]CH9N4S+ 1 170.0581 -15.38
  171.0487 C6H9N4[34]S+ 1 171.0506 -10.85
  172.9795 C5H4ClN3S+ 2 172.9809 -7.93
  174.972 C3H2ClN5S+ 2 174.9714 3.52
  186.9944 CH6ClN5O2S+ 2 186.9925 10.14
  203.0139 C6H8ClN4S+ 1 203.0153 -6.61
  204.0218 C6H9ClN4S+ 1 204.0231 -6.49
  205.0238 C5[13]CH9ClN4S+ 1 205.027 -15.54
  206.0147 C6H9ClN3OS+ 1 206.0149 -1.17
  207.0172 C5[13]CH9ClN3OS+ 1 207.0188 -7.94
  208.0098 C6H9[37]ClN3OS+ 1 208.0125 -13.31
  220.0163 C6H9ClN4OS+ 1 220.018 -7.57
  250.015 C6H9ClN5O2S+ 1 250.016 -3.92
  251.0165 C5[13]CH9ClN5O2S+ 1 251.0199 -13.42
  252.0119 C6H9[37]ClN5O2S+ 1 252.0136 -6.88
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  131.9657 125424 450
  132.9686 5556 19
  133.9624 36364 130
  134.9653 1652 5
  146.9763 1608 5
  168.0451 72612 260
  169.0529 278128 999
  170.0555 16592 59
  171.0487 8476 30
  172.9795 3400 12
  174.972 3656 13
  186.9944 1508 5
  203.0139 1724 6
  204.0218 16660 59
  205.0238 1784 6
  206.0147 28412 102
  207.0172 1784 6
  208.0098 6904 24
  220.0163 4084 14
  250.015 147820 530
  251.0165 11848 42
  252.0119 46092 165
//