MassBank Record: MSBNK-Athens_Univ-AU259501
ACCESSION: MSBNK-Athens_Univ-AU259501
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2595
CH$NAME: Thiamethoxam
CH$NAME: Actara
CH$NAME: (NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10ClN5O3S
CH$EXACT_MASS: 291.0192879
CH$SMILES: CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+
CH$LINK: CAS
153719-23-4
CH$LINK: CHEBI
39186
CH$LINK: KEGG
C18513
CH$LINK: PUBCHEM
CID:5821911
CH$LINK: INCHIKEY
NWWZPOKUUAIXIW-DHZHZOJOSA-N
CH$LINK: CHEMSPIDER
4712649
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.273 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 292.0261
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0090000000-964cd69b4cb9c612472f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.9658 CH5ClO3S+ 3 131.9642 11.49
133.9623 CH5[37]ClO3S+ 1 133.9618 3.46
180.0451 C7H8N4S+ 4 180.0464 -7.3
181.0529 C4H11N3O3S+ 3 181.0516 7.21
210.056 C8H10N4OS+ 3 210.057 -4.7
211.0639 C8H11N4OS+ 2 211.0648 -4.26
212.0661 C7[13]CH11N4OS+ 1 212.0687 -12.48
213.0598 C8H11N4O[34]S+ 1 213.0612 -6.43
245.0254 C8H10ClN4OS+ 2 245.0258 -1.84
246.0324 C8H11ClN4OS+ 1 246.0337 -5.02
247.0338 C7[13]CH11ClN4OS+ 1 247.0376 -15.05
248.0276 C8H11[37]ClN4OS+ 1 248.0313 -14.55
292.0263 C8H11ClN5O3S+ 1 292.0266 -0.82
293.0282 C7[13]CH11ClN5O3S+ 1 293.0305 -7.61
294.023 C8H11[37]ClN5O3S+ 1 294.0242 -3.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
131.9658 37468 46
133.9623 11948 14
180.0451 11016 13
181.0529 17800 21
210.056 192720 237
211.0639 810020 999
212.0661 60396 74
213.0598 19064 23
245.0254 5504 6
246.0324 40116 49
247.0338 4080 5
248.0276 15972 19
292.0263 128856 158
293.0282 14544 17
294.023 39680 48
//