ACCESSION: MSBNK-LCSB-LU124103
RECORD_TITLE: Thiamethoxam; LC-ESI-QFT; MS2; CE: 45; 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 5851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5850
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2532737.5
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-0900000000-43de731046b282f7fe72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0105 C2H5S+ 1 61.0106 -1.7
69.0447 C3H5N2+ 1 69.0447 -0.43
70.995 C3H3S+ 1 70.995 -0.14
99.001 C3H3N2S+ 2 99.0011 -1.19
112.0214 C5H6NS+ 1 112.0215 -0.89
113.0169 C4H5N2S+ 3 113.0168 1.34
122.0713 C6H8N3+ 2 122.0713 0.31
123.0792 C6H9N3+ 2 123.0791 0.89
125.0167 C5H5N2S+ 2 125.0168 -0.5
131.9669 C4H3ClNS+ 2 131.9669 0.11
138.0121 C5H4N3S+ 5 138.012 0.33
139.0324 C6H7N2S+ 2 139.0324 0
151.0198 C6H5N3S+ 5 151.0199 -0.77
152.0277 C6H6N3S+ 5 152.0277 -0.24
160.9934 C5H6ClN2S+ 3 160.9935 -0.23
174.9727 C5H4ClN2OS+ 3 174.9727 -0.48
179.0385 C7H7N4S+ 2 179.0386 -0.8
180.0464 C7H8N4S+ 2 180.0464 0.07
181.0543 C7H9N4S+ 2 181.0542 0.17
199.0649 C7H11N4OS+ 1 199.0648 0.62
210.057 C8H10N4OS+ 2 210.057 0.06
211.0649 C8H11N4OS+ 2 211.0648 0.24
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
61.0105 1960.1 7
69.0447 32621.9 128
70.995 5464.1 21
99.001 6235.7 24
112.0214 3063.3 12
113.0169 3370.5 13
122.0713 30735.6 121
123.0792 2439.2 9
125.0167 7349.4 29
131.9669 253119.2 999
138.0121 3619.1 14
139.0324 6419.9 25
151.0198 10061.7 39
152.0277 22277.2 87
160.9934 2006.9 7
174.9727 11139.3 43
179.0385 2475.2 9
180.0464 16995.7 67
181.0543 149407 589
199.0649 13261.7 52
210.057 2985.2 11
211.0649 51541.9 203
//
