ACCESSION: MSBNK-LCSB-LU124102
RECORD_TITLE: Thiamethoxam; LC-ESI-QFT; MS2; CE: 30; 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 5874
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5871
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2783714.25
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$SPLASH: splash10-01q9-0960000000-536937cc3e822ac0c681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.76
  122.0713 C6H8N3+ 2 122.0713 0.18
  131.9671 C4H3ClNS+ 2 131.9669 1.03
  138.0123 C5H4N3S+ 5 138.012 2.1
  151.0203 C6H5N3S+ 4 151.0199 2.77
  160.9937 C5H6ClN2S+ 3 160.9935 1.47
  174.9728 C5H4ClN2OS+ 3 174.9727 0.57
  179.0392 C7H7N4S+ 1 179.0386 3.46
  180.0466 C7H8N4S+ 1 180.0464 0.83
  181.0544 C7H9N4S+ 1 181.0542 1.01
  199.0651 C7H11N4OS+ 1 199.0648 1.24
  210.057 C8H10N4OS+ 2 210.057 0.21
  211.0651 C8H11N4OS+ 2 211.0648 1.18
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0447 3129.8 14
  122.0713 5978 28
  131.9671 190084.3 900
  138.0123 2620.1 12
  151.0203 2146.7 10
  160.9937 3089.8 14
  174.9728 10813.5 51
  179.0392 1661.6 7
  180.0466 24361.2 115
  181.0544 67758 320
  199.0651 6012.4 28
  210.057 26127.2 123
  211.0651 210962.3 999
//