ACCESSION: MSBNK-UFZ-UF404401
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4044

CH$NAME: Thiacloprid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉ClN₄S
CH$EXACT_MASS: 252.0236
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: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21865404

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.570 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-004i-0900000000-a5887807791ef3faefa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9838 C3H2Cl+ 1 72.984 -2.69
  90.0338 C6H4N+ 1 90.0338 -0.44
  91.0415 C6H5N+ 1 91.0417 -1.35
  98.9995 C5H4Cl+ 1 98.9996 -0.92
  126.0103 C6H5ClN+ 1 126.0105 -1.51
  144.021 C6H7ClNO+ 2 144.0211 -0.61
  151.0058 C7H4ClN2+ 1 151.0058 0.44
  157.0506 C8H5N4+ 1 157.0509 -1.79
  186.0135 C8H9ClNS+ 1 186.0139 -1.91
  190.0432 C9H8N3S+ 1 190.0433 -0.79
  211.0094 C9H8ClN2S+ 1 211.0091 1.36
  217.0546 C10H9N4S+ 1 217.0542 1.64
  226.0201 C9H9ClN3S+ 1 226.02 0.31
  236.0048 C10H7ClN3S+ 1 236.0044 1.95
  253.0308 C10H10ClN4S+ 1 253.0309 -0.65
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.9838 3625.7 1
  90.0338 47519.6 20
  91.0415 4503.1 1
  98.9995 16615.7 7
  126.0103 2291427 999
  144.021 16026 6
  151.0058 12450.7 5
  157.0506 3316.5 1
  186.0135 5481.5 2
  190.0432 2445.2 1
  211.0094 6382.4 2
  217.0546 3716.1 1
  226.0201 5493.2 2
  236.0048 3608.3 1
  253.0308 24476.2 10
//