ACCESSION: MSBNK-LCSB-LU005206
RECORD_TITLE: Thiacloprid; LC-ESI-QFT; MS2; CE: 90; 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 7159
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7155
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7651317.84375
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: splash10-004m-9500000000-c1829af54819b018aefd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.6
61.0106 C2H5S+ 1 61.0106 -0.42
62.0151 C5H2+ 1 62.0151 0.28
63.0229 C5H3+ 1 63.0229 -0.11
64.0181 C4H2N+ 1 64.0182 -0.56
64.0307 C5H4+ 1 64.0308 -0.61
65.0386 C5H5+ 1 65.0386 0.03
72.9839 C3H2Cl+ 1 72.984 -0.63
74.9996 C3H4Cl+ 1 74.9996 -0.69
80.0495 C5H6N+ 1 80.0495 -0.24
81.0335 C2H8ClN+ 1 81.034 -5.94
90.0339 C6H4N+ 1 90.0338 0.45
91.0417 C6H5N+ 1 91.0417 0.04
95.0492 C3H10ClN+ 2 95.0496 -4.54
98.9996 C5H4Cl+ 1 98.9996 0.11
106.0286 C3H7ClN2+ 2 106.0292 -5.78
108.0444 C3H9ClN2+ 2 108.0449 -4.32
123.995 C6H3ClN+ 2 123.9949 0.94
126.0105 C6H5ClN+ 3 126.0105 0.07
144.0211 C4H5ClN4+ 2 144.0197 9.3
151.0055 C7H4ClN2+ 2 151.0058 -1.43
166.0163 C7H5ClN3+ 1 166.0167 -2.11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
58.995 10265.5 2
61.0106 6536.7 1
62.0151 8239.8 2
63.0229 454119.2 115
64.0181 53285 13
64.0307 6266.7 1
65.0386 92950.1 23
72.9839 732822.9 186
74.9996 21106.3 5
80.0495 89181 22
81.0335 535022.2 135
90.0339 2224595.2 564
91.0417 613257.4 155
95.0492 14169.6 3
98.9996 2465162.8 625
106.0286 4525.8 1
108.0444 248393.7 63
123.995 9211 2
126.0105 3934309.8 999
144.0211 290443.2 73
151.0055 13610.5 3
166.0163 4413.2 1
//
