ACCESSION: MSBNK-LCSB-LU005202
RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 30; 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 7200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7197
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 9217821.4375
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$SPLASH: splash10-004i-0930000000-21195b65348cf72df0af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.0338 C6H4N+ 1 90.0338 -0.23
  98.9997 C5H4Cl+ 2 98.9996 1.27
  103.0324 C3H7N2S+ 2 103.0324 -0.87
  126.0105 C6H5ClN+ 3 126.0105 -0.35
  128.0261 C6H7ClN+ 3 128.0262 -0.31
  151.0056 C7H4ClN2+ 2 151.0058 -0.72
  157.0508 C8H5N4+ 2 157.0509 -0.18
  186.0139 C8H9ClNS+ 2 186.0139 -0.02
  190.0433 C9H8N3S+ 1 190.0433 -0.42
  193.0277 C8H6ClN4+ 1 193.0276 0.57
  194.0481 C9H9ClN3+ 1 194.048 0.9
  205.0275 C9H6ClN4+ 1 205.0276 -0.43
  211.0091 C9H8ClN2S+ 2 211.0091 -0.08
  217.0542 C10H9N4S+ 1 217.0542 -0.34
  226.02 C9H9ClN3S+ 1 226.02 -0.16
  236.0043 C10H7ClN3S+ 1 236.0044 -0.43
  253.0308 C10H10ClN4S+ 1 253.0309 -0.39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  90.0338 13597 1
  98.9997 7502 1
  103.0324 8061.1 1
  126.0105 7261873.5 999
  128.0261 16136.4 2
  151.0056 57193.5 7
  157.0508 17999.2 2
  186.0139 868064 119
  190.0433 20483.3 2
  193.0277 27426.5 3
  194.0481 17413.1 2
  205.0275 10915.1 1
  211.0091 94575.7 13
  217.0542 88865.2 12
  226.02 132172 18
  236.0043 53945.5 7
  253.0308 2994347.5 411
//