ACCESSION: MSBNK-Athens_Univ-AU302401
RECORD_TITLE: Thiacloprid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3024

CH$NAME: Thiacloprid
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉ClN₄S
CH$EXACT_MASS: 252.0236450
CH$SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
CH$LINK: CAS 111988-49-9
CH$LINK: CHEBI 39175
CH$LINK: PUBCHEM CID:115224
CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21865404

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 5.5 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$FOCUSED_ION: BASE_PEAK 253.0308
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0udi-0090000000-0a250895d5783706f53c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0099 C6H5ClN+ 3 126.0105 -4.66
  127.0133 C5[13]CH5ClN+ 1 127.0135 -1.57
  128.0068 C6H5[37]ClN+ 1 128.0076 -6.25
  186.0132 C8H9ClNS+ 3 186.0139 -3.6
  187.0169 C7[13]CH9ClNS+ 1 187.0167 1.07
  188.0098 C8H9[37]ClNS+ 1 188.0109 -5.85
  253.0309 C10H10ClN4S+ 1 253.0309 -0.08
  254.0333 C9[13]CH10ClN4S+ 1 254.0334 -0.39
  255.0278 C10H10[37]ClN4S+ 1 255.028 -0.78
  256.0299 C9[13]CH10[37]ClN4S+ 1 256.0303 -1.56
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  126.0099 52052 35
  127.0133 3504 2
  128.0068 12852 9
  186.0132 18824 13
  187.0169 2152 1
  188.0098 7180 5
  253.0309 1485020 999
  254.0333 119572 80
  255.0278 376016 253
  256.0299 22040 15
//