ACCESSION: MSBNK-Athens_Univ-AU259503
RECORD_TITLE: Thiamethoxam; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 4.211 min
AC$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 292.0257
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$SPLASH: splash10-001i-0920000000-651dc711d69a396a83d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0701 C8H10O+ 4 122.0726 -20.33
123.0762 C7[13]CH10O+ 1 123.0765 -3
125.0157 C7H6Cl+ 6 125.0153 3.92
131.9658 C4H3ClNS+ 3 131.9669 -8.53
132.9687 C3[13]CH3ClNS+ 1 132.9708 -15.64
133.9624 C4H3[37]ClNS+ 1 133.9645 -15.49
138.0107 C7H5ClN+ 9 138.0105 1.35
139.0305 C8H8Cl+ 4 139.0309 -3.19
147.0652 C4H9N3O3+ 2 147.0638 9.05
151.0182 C8H6ClN+ 8 151.0183 -0.98
152.0263 C6H6N3S+ 8 152.0277 -9.17
153.0283 C5[13]CH6N3S+ 1 153.0316 -21.81
154.0214 C6H6N3[34]S+ 1 154.024 -16.84
154.0417 C8H9ClN+ 6 154.0418 -0.9
165.0212 C8H6ClN2+ 8 165.0214 -0.94
174.9711 C3H2ClN5S+ 5 174.9714 -1.6
176.9684 C3H2[37]ClN5S+ 1 176.969 -3.08
179.037 C4H9N3O3S+ 4 179.0359 6.33
180.0451 C7H8N4S+ 4 180.0464 -7.41
181.053 C4H11N3O3S+ 3 181.0516 7.86
182.0552 C3[13]CH11N3O3S+ 1 182.0555 -1.62
183.0485 C4H11N3O3[34]S+ 1 183.0479 3.22
199.0635 C7H11N4OS+ 2 199.0648 -6.53
210.0558 C8H10N4OS+ 3 210.057 -5.59
211.0636 C8H11N4OS+ 2 211.0648 -5.55
212.0658 C7[13]CH11N4OS+ 1 212.0687 -13.79
213.06 C8H11N4O[34]S+ 1 213.0612 -5.6
215.0138 C4H10ClN3O3S+ 4 215.0126 5.67
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
122.0701 48060 86
123.0762 5080 9
125.0157 14380 25
131.9658 130188 234
132.9687 6984 12
133.9624 39760 71
138.0107 8088 14
139.0305 4076 7
147.0652 4720 8
151.0182 29448 53
152.0263 129068 232
153.0283 8152 14
154.0214 3652 6
154.0417 4552 8
165.0212 3488 6
174.9711 7484 13
176.9684 2804 5
179.037 4156 7
180.0451 53120 95
181.053 554956 999
182.0552 34776 62
183.0485 12404 22
199.0635 17012 30
210.0558 11472 20
211.0636 224704 404
212.0658 19300 34
213.06 8280 14
215.0138 6240 11
//
