ACCESSION: MSBNK-Eawag-EA294114
RECORD_TITLE: Thiamethoxam; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-03di-0090000000-b9f40f93b6df0ed7bc1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.9669 C4H3ClNS+ 2 131.9669 -0.11
  168.0764 C7H10N3O2+ 1 168.0768 -2.16
  174.9726 C5H4ClN2OS+ 2 174.9727 -0.79
  179.0381 C7H7N4S+ 1 179.0386 -2.7
  180.0463 C7H8N4S+ 1 180.0464 -0.44
  181.0541 C7H9N4S+ 1 181.0542 -0.9
  182.0621 C7H10N4S+ 1 182.0621 0.06
  210.057 C8H10N4OS+ 1 210.057 0.08
  211.0646 C8H11N4OS+ 1 211.0648 -0.99
  227.0595 C8H11N4O2S+ 1 227.0597 -1.11
  245.0256 C8H10ClN4OS+ 1 245.0258 -0.92
  246.0335 C8H11ClN4OS+ 1 246.0337 -0.7
  248.0253 C8H11ClN3O2S+ 1 248.0255 -0.97
  262.0283 C8H11ClN4O2S+ 1 262.0286 -1.13
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  131.9669 72557.9 17
  168.0764 5181.9 1
  174.9726 9323.9 2
  179.0381 5672.9 1
  180.0463 17684.1 4
  181.0541 12855.7 3
  182.0621 8023.1 1
  210.057 1280735.2 307
  211.0646 4161766.1 999
  227.0595 17038.3 4
  245.0256 180973.4 43
  246.0335 489153.5 117
  248.0253 128257.6 30
  262.0283 23888.6 5
//