ACCESSION: MSBNK-Eawag-EA294108
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2941
CH$NAME: Thiamethoxam
CH$NAME: 3-((2-Chloro-5-thiazolyl)methyl)tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10ClN5O3S
CH$EXACT_MASS: 291.0193
CH$SMILES: Clc1ncc(s1)CN2\C(=N\[N+]([O-])=O)N(C)COC2
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: PUBCHEM
CID:107646
CH$LINK: INCHIKEY
NWWZPOKUUAIXIW-DHZHZOJOSA-N
CH$LINK: CHEMSPIDER
96828
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.0274
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0266
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0190000000-1c1513fe3628112e3583
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 -0.21
100.0631 C4H8N2O+ 1 100.0631 -0.54
122.0712 C6H8N3+ 1 122.0713 -0.85
131.9669 C4H3ClNS+ 2 131.9669 0.04
138.0121 C5H4N3S+ 1 138.012 0.18
151.0201 C6H5N3S+ 1 151.0199 1.66
160.9932 C5H6ClN2S+ 2 160.9935 -1.76
172.9806 C8HN2OS+ 2 172.9804 1.1
174.9727 C5H4ClN2OS+ 2 174.9727 -0.44
179.0389 C7H7N4S+ 1 179.0386 1.99
180.0464 C7H8N4S+ 1 180.0464 -0.16
181.0542 C7H9N4S+ 1 181.0542 -0.41
182.0625 C7H10N4S+ 1 182.0621 2.09
185.0618 C7H11N3OS+ 1 185.0617 0.19
210.0571 C8H10N4OS+ 1 210.057 0.65
211.0647 C8H11N4OS+ 1 211.0648 -0.7
215.0148 C7H8ClN4S+ 1 215.0153 -1.96
216.0226 C7H9ClN4S+ 1 216.0231 -2.21
227.0596 C8H11N4O2S+ 1 227.0597 -0.5
245.0258 C8H10ClN4OS+ 1 245.0258 -0.15
246.0335 C8H11ClN4OS+ 1 246.0337 -0.45
248.0254 C8H11ClN3O2S+ 1 248.0255 -0.49
262.016 C7H9ClN5O2S+ 1 262.016 0.12
262.028 C8H11ClN4O2S+ 1 262.0286 -2.04
292.0265 C8H11ClN5O3S+ 1 292.0266 -0.22
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
69.0447 10262.2 3
100.0631 4986.5 1
122.0712 9196.2 2
131.9669 415493.7 130
138.0121 10772.5 3
151.0201 3505.4 1
160.9932 6546.7 2
172.9806 4838.6 1
174.9727 18961.4 5
179.0389 3222.2 1
180.0464 68817.9 21
181.0542 138797.4 43
182.0625 4525.4 1
185.0618 5065.4 1
210.0571 805166 253
211.0647 3177986.7 999
215.0148 3950 1
216.0226 6769 2
227.0596 6972.8 2
245.0258 51541.5 16
246.0335 322004.2 101
248.0254 89681.6 28
262.016 6791.2 2
262.028 4998.5 1
292.0265 846870.3 266
//
