ACCESSION: MSBNK-UFZ-WANA0320237762PH
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Thiacloprid
CH$NAME: CID 6011129
CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉ClN₄S
CH$EXACT_MASS: 252.023644968
CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1
CH$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/b14-10+
CH$LINK: CAS 111988-49-9
CH$LINK: PUBCHEM CID:6011129
CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N
CH$LINK: CHEMSPIDER 10619142
CH$LINK: COMPTOX DTXSID7034961

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min

MS$FOCUSED_ION: BASE_PEAK 253.0318
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16516681
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 3.11.2

PK$SPLASH: splash10-004i-2900000000-44f77f456799909580a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2.66
  65.0385 C5H5+ 1 65.0386 -1.74
  72.9839 C3H2Cl+ 1 72.984 -1.1
  90.0338 C6H4N+ 1 90.0338 -0.03
  91.0416 C6H5N+ 1 91.0417 -0.2
  98.9996 C5H4Cl+ 1 98.9996 0.08
  108.0444 C3H9ClN2+ 1 108.0449 -4.7
  126.0105 C6H5ClN+ 1 126.0105 -0.2
  151.0058 C7H4ClN2+ 1 151.0058 0.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0228 24512.7 8
  65.0385 8442.4 3
  72.9839 17073.1 6
  90.0338 437147.2 156
  91.0416 72720.9 26
  98.9996 310010.2 110
  108.0444 16464.9 5
  126.0105 2793082.2 999
  151.0058 9509.2 3
//