ACCESSION: MSBNK-LCSB-LU124106
RECORD_TITLE: Thiamethoxam; 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 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 5832
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5830
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 2344560.25
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: splash10-05ai-6900000000-05dafd4589e1273f1237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0448 C2H5N2+ 1 57.0447 1.16
67.0417 C4H5N+ 1 67.0417 0.68
69.0447 C3H5N2+ 1 69.0447 0.34
70.995 C3H3S+ 1 70.995 0.08
78.9404 CClS+ 1 78.9404 0.65
81.0448 C4H5N2+ 1 81.0447 0.58
82.9825 C3HNS+ 1 82.9824 0.5
87.9949 C3H3ClN+ 2 87.9949 0.75
95.0605 C5H7N2+ 1 95.0604 1.04
97.0399 C4H5N2O+ 2 97.0396 2.19
98.006 C4H4NS+ 1 98.0059 0.76
99.0012 C3H3N2S+ 1 99.0011 0.5
108.0557 C5H6N3+ 2 108.0556 0.6
111.0012 C4H3N2S+ 2 111.0011 0.39
112.0217 C5H6NS+ 1 112.0215 1.77
113.0168 C4H5N2S+ 2 113.0168 0.2
122.0713 C6H8N3+ 2 122.0713 -0.13
123.0794 C6H9N3+ 2 123.0791 2.56
124.009 C5H4N2S+ 3 124.009 -0.17
125.0167 C5H5N2S+ 2 125.0168 -0.63
131.967 C4H3ClNS+ 2 131.9669 0.69
132.975 C4H4ClNS+ 2 132.9747 1.62
138.0123 C5H4N3S+ 5 138.012 1.77
151.02 C6H5N3S+ 4 151.0199 0.95
152.0278 C6H6N3S+ 4 152.0277 0.86
165.0229 C6H5N4S+ 5 165.0229 0.03
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0448 4556.8 40
67.0417 12253.2 109
69.0447 24974.5 223
70.995 75131.6 671
78.9404 5499.7 49
81.0448 9086.6 81
82.9825 3832.9 34
87.9949 10847.7 96
95.0605 4869 43
97.0399 5681.4 50
98.006 18598.1 166
99.0012 2913.6 26
108.0557 60318.3 538
111.0012 6367.8 56
112.0217 5972.4 53
113.0168 2431.1 21
122.0713 15120.3 135
123.0794 6675.7 59
124.009 6758.6 60
125.0167 11669.4 104
131.967 111804.5 999
132.975 3465.3 30
138.0123 6051.4 54
151.02 5686.3 50
152.0278 17666.7 157
165.0229 2057.8 18
//
