ACCESSION: MSBNK-Athens_Univ-AU302406
RECORD_TITLE: Thiacloprid; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$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 5.581 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$FOCUSED_ION: BASE_PEAK 253.0305
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0910000000-0f5c7113c9a3d6eaec8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0339 C6H4N+ 1 90.0338 0.68
  99.0001 C5H4Cl+ 2 98.9996 4.96
  126.0104 C6H5ClN+ 3 126.0105 -1.09
  127.0133 C5[13]CH5ClN+ 1 127.0144 -8.34
  128.0072 C6H5[37]ClN+ 1 128.0081 -7.03
  129.0104 C4H4ClN3+ 2 129.0088 12.15
  144.0201 C4H5ClN4+ 2 144.0197 2.28
  151.0043 C7H4ClN2+ 2 151.0058 -9.46
  186.0128 C8H9ClNS+ 2 186.0139 -5.81
  188.0096 C8H9[37]ClNS+ 1 188.0115 -9.91
  211.0085 C9H8ClN2S+ 2 211.0091 -3.17
  217.0539 C10H9N4S+ 1 217.0542 -1.57
  226.0193 C9H9ClN3S+ 1 226.02 -3.36
  253.0304 C10H10ClN4S+ 1 253.0309 -2.21
  254.0332 C9[13]CH10ClN4S+ 1 254.0348 -6.22
  255.0275 C10H10[37]ClN4S+ 1 255.0285 -4.01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  90.0339 44696 35
  99.0001 14364 11
  126.0104 1264584 999
  127.0133 80616 63
  128.0072 328320 259
  129.0104 13024 10
  144.0201 17836 14
  151.0043 6832 5
  186.0128 56708 44
  188.0096 18392 14
  211.0085 7784 6
  217.0539 10764 8
  226.0193 9704 7
  253.0304 243292 192
  254.0332 33092 26
  255.0275 76120 60
//