ACCESSION: MSBNK-LCSB-LU005205
RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 52
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7150
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Thiacloprid
CH$NAME: [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉ClN₄S
CH$EXACT_MASS: 252.0236
CH$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$LINK: CHEBI 39175
CH$LINK: PUBCHEM CID:115224
CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21865404

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.720 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9724459.75
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 2.99.2

PK$SPLASH: splash10-004i-4900000000-d1fb40a66d4534bb244a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.9
  64.0181 C4H2N+ 1 64.0182 -1.64
  65.0385 C5H5+ 1 65.0386 -1.02
  72.9838 C3H2Cl+ 1 72.984 -1.57
  74.9996 C3H4Cl+ 1 74.9996 0.12
  80.0494 C5H6N+ 1 80.0495 -0.72
  81.0334 C2H8ClN+ 1 81.034 -6.69
  90.0338 C6H4N+ 1 90.0338 -0.32
  91.0416 C6H5N+ 1 91.0417 -0.71
  98.9995 C5H4Cl+ 1 98.9996 -0.58
  108.0443 C3H9ClN2+ 2 108.0449 -5.09
  123.9948 C6H3ClN+ 2 123.9949 -0.47
  126.0104 C6H5ClN+ 3 126.0105 -0.78
  144.021 C4H5ClN4+ 2 144.0197 8.77
  151.0057 C7H4ClN2+ 2 151.0058 -0.62
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  63.0229 175782.8 24
  64.0181 16435.5 2
  65.0385 51262.5 7
  72.9838 188382.6 26
  74.9996 7194.3 1
  80.0494 60874.7 8
  81.0334 381593.3 54
  90.0338 1665148 235
  91.0416 356308.4 50
  98.9995 1299232 184
  108.0443 202925.6 28
  123.9948 9170.4 1
  126.0104 7052293.5 999
  144.021 358163.5 50
  151.0057 27246.8 3
//