ACCESSION: MSBNK-Eawag-EQ00295407
RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2954
CH$NAME: Thiacloprid
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9ClN4S
CH$EXACT_MASS: 252.023645
CH$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$LINK: CHEBI 39176
CH$LINK: PUBCHEM CID:115224
CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UVTDQMKNSA-N
CH$LINK: CHEMSPIDER 21865404
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.954 min
MS$FOCUSED_ION: BASE_PEAK 253.031
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 307976946.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00dm-9000000000-caa63512a116680b24db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0152 C5H2+ 1 62.0151 0.98
  63.0229 C5H3+ 1 63.0229 -0.3
  64.0181 C4H2N+ 1 64.0182 -0.76
  64.0307 C5H4+ 1 64.0308 -0.32
  65.0386 C5H5+ 1 65.0386 0.22
  72.9839 C3H2Cl+ 1 72.984 -0.33
  80.0494 C5H6N+ 1 80.0495 -0.34
  90.0338 C6H4N+ 1 90.0338 0.13
  91.0417 C6H5N+ 1 91.0417 0
  98.9996 C5H4Cl+ 1 98.9996 -0.25
  126.0105 C6H5ClN+ 1 126.0105 0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.0152 830738.7 22
  63.0229 13903617 382
  64.0181 2842532.2 78
  64.0307 888059.4 24
  65.0386 1394201.2 38
  72.9839 36344828 999
  80.0494 394685.5 10
  90.0338 19753740 542
  91.0417 8793142 241
  98.9996 31966710 878
  126.0105 8584992 235
//
