ACCESSION: MSBNK-Eawag-EQ00295403
RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-004i-0900000000-aabf358d29b78b9caed6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0338 C6H4N+ 1 90.0338 0.13
  126.0105 C6H5ClN+ 1 126.0105 0.09
  186.0139 C8H9ClNS+ 1 186.0139 -0.08
  253.0308 C10H10ClN4S+ 1 253.0309 -0.56
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  90.0338 2481030 15
  126.0105 157038848 999
  186.0139 2436455.5 15
  253.0308 3147766.5 20
//
