ACCESSION: MSBNK-LCSB-LU124104
RECORD_TITLE: Thiamethoxam; LC-ESI-QFT; MS2; CE: 60; 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 5865
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5862
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2482405.1875
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-1900000000-34db20a25bff619cb58b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0448 C2H5N2+ 1 57.0447 0.89
61.0107 C2H5S+ 1 61.0106 0.12
67.0417 C4H5N+ 1 67.0417 0.23
69.0447 C3H5N2+ 1 69.0447 0.12
70.995 C3H3S+ 1 70.995 -0.03
87.995 C3H3ClN+ 2 87.9949 1.7
95.0604 C5H7N2+ 1 95.0604 -0.08
98.0058 C4H4NS+ 1 98.0059 -1.19
99.0011 C3H3N2S+ 2 99.0011 -0.96
99.0551 C4H7N2O+ 3 99.0553 -2.25
108.0556 C5H6N3+ 2 108.0556 0.1
112.0215 C5H6NS+ 1 112.0215 -0.28
113.0168 C4H5N2S+ 2 113.0168 0.33
122.0713 C6H8N3+ 2 122.0713 0.37
123.0791 C6H9N3+ 2 123.0791 0.39
125.0168 C5H5N2S+ 3 125.0168 -0.32
131.967 C4H3ClNS+ 2 131.9669 0.45
138.0122 C5H4N3S+ 5 138.012 1.44
139.0325 C6H7N2S+ 2 139.0324 0.11
151.0199 C6H5N3S+ 5 151.0199 0.44
152.0277 C6H6N3S+ 5 152.0277 0.36
165.0231 C6H5N4S+ 5 165.0229 1.23
174.9726 C5H4ClN2OS+ 3 174.9727 -0.56
179.0386 C7H7N4S+ 2 179.0386 -0.03
180.0467 C7H8N4S+ 1 180.0464 1.51
181.0543 C7H9N4S+ 1 181.0542 0.42
199.0644 C7H11N4OS+ 2 199.0648 -2.14
211.0648 C8H11N4OS+ 2 211.0648 -0.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0448 1839.4 7
61.0107 2585.3 11
67.0417 3918.5 16
69.0447 46114.4 197
70.995 23202.2 99
87.995 2032.8 8
95.0604 2698.8 11
98.0058 2846.1 12
99.0011 9512.7 40
99.0551 1874.7 8
108.0556 18771.4 80
112.0215 4536.4 19
113.0168 2859.3 12
122.0713 43198.5 185
123.0791 10899.5 46
125.0168 15532.3 66
131.967 232974.4 999
138.0122 7237.2 31
139.0325 6524.7 27
151.0199 13985.5 59
152.0277 57783.6 247
165.0231 2216.3 9
174.9726 6789 29
179.0386 2396.2 10
180.0467 3668.2 15
181.0543 60201.2 258
199.0644 3906.3 16
211.0648 3891.8 16
//
