ACCESSION: MSBNK-UFZ-WANA032025AF82PH
RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-5900000000-8cd862369be01e1bf93d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -2
  65.0385 C5H5+ 1 65.0386 -1.85
  72.9839 C3H2Cl+ 1 72.984 -0.78
  80.0494 C5H6N+ 1 80.0495 -1.35
  90.0339 C6H4N+ 1 90.0338 0.73
  91.0417 C6H5N+ 1 91.0417 0.22
  98.9997 C5H4Cl+ 1 98.9996 0.77
  108.0445 C3H9ClN2+ 1 108.0449 -3.43
  123.9948 C6H3ClN+ 1 123.9949 -0.63
  126.0106 C6H5ClN+ 1 126.0105 0.47
  151.0059 C7H4ClN2+ 1 151.0058 1.25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0228 32193.2 22
  65.0385 10654.1 7
  72.9839 38422 26
  80.0494 3376.9 2
  90.0339 409993 284
  91.0417 77361 53
  98.9997 374746 259
  108.0445 13126.6 9
  123.9948 3071.7 2
  126.0106 1441764 999
  151.0059 3851.4 2
//