ACCESSION: MSBNK-LCSB-LU124105
RECORD_TITLE: Thiamethoxam; 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 1241
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5856
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5853
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thiamethoxam
CH$NAME: N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10ClN5O3S
CH$EXACT_MASS: 291.0193
CH$SMILES: CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3
CH$LINK: CAS
153719-23-4
CH$LINK: CHEBI
39185
CH$LINK: PUBCHEM
CID:107646
CH$LINK: INCHIKEY
NWWZPOKUUAIXIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
96828
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 11.173 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 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2887962.75
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: splash10-001i-3900000000-93cd254f6172ea49b02e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0107 C2H5S+ 1 61.0106 0.56
67.0417 C4H5N+ 1 67.0417 0.91
69.0448 C3H5N2+ 1 69.0447 0.67
70.9951 C3H3S+ 1 70.995 0.94
78.9405 CClS+ 1 78.9404 1.04
81.0448 C4H5N2+ 1 81.0447 0.86
82.9826 C3HNS+ 1 82.9824 2.06
87.9949 C3H3ClN+ 2 87.9949 1.09
95.0604 C5H7N2+ 1 95.0604 0.72
97.0397 C4H5N2O+ 3 97.0396 0.78
98.0059 C4H4NS+ 1 98.0059 0.37
99.0013 C3H3N2S+ 1 99.0011 1.43
108.0557 C5H6N3+ 2 108.0556 0.81
111.0011 C4H3N2S+ 2 111.0011 -0.43
112.0217 C5H6NS+ 1 112.0215 1.56
113.0169 C4H5N2S+ 2 113.0168 1.14
122.0714 C6H8N3+ 2 122.0713 0.99
123.0793 C6H9N3+ 2 123.0791 1.51
124.009 C5H4N2S+ 3 124.009 0.63
125.0168 C5H5N2S+ 3 125.0168 0.11
131.967 C4H3ClNS+ 2 131.9669 0.92
132.9751 C4H4ClNS+ 2 132.9747 2.77
138.012 C5H4N3S+ 5 138.012 -0.33
151.0198 C6H5N3S+ 5 151.0199 -0.26
152.0279 C6H6N3S+ 4 152.0277 1.16
174.9727 C5H4ClN2OS+ 3 174.9727 0.05
181.0544 C7H9N4S+ 1 181.0542 1.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
61.0107 2430.5 19
67.0417 7643.8 59
69.0448 29260.2 229
70.9951 45244.6 354
78.9405 3285.7 25
81.0448 4211.2 33
82.9826 1655.1 12
87.9949 2892 22
95.0604 3586.4 28
97.0397 2670.9 20
98.0059 7151.8 56
99.0013 5179.7 40
108.0557 40756.4 319
111.0011 1705.3 13
112.0217 5476.3 42
113.0169 2772.3 21
122.0714 18079 141
123.0793 7924.3 62
124.009 3238.7 25
125.0168 14001.8 109
131.967 127379.6 999
132.9751 4038.4 31
138.012 4282.5 33
151.0198 8792.8 68
152.0279 35752.7 280
174.9727 2272.1 17
181.0544 6472.8 50
//
