ACCESSION: MSBNK-ACES_SU-AS000140
RECORD_TITLE: Thiamethoxam; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

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$COMPOUND_CLASS: Pesticides; Insecticides; Neonicotinoids
CH$FORMULA: C₈H₁₀ClN₅O₃S
CH$EXACT_MASS: 291.0193
CH$SMILES: O=[N+]([O-])N=C1N(C)COCN1CC=2SC(Cl)=NC2
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

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.441900
AC$CHROMATOGRAPHY: UOA_RTI 225.0300
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 291.14627
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0263
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03e9-1970000000-39a833c836261920dc75
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.04492 108107 11
  67.04173 266482 26
  69.04485 1233245 121
  70.99501 864903 85
  81.05729 122662 12
  98.00593 264999 26
  99.00125 295410 29
  108.05571 1365487 134
  112.02184 170216 17
  113.01694 160393 16
  122.07106 970188 95
  123.07938 322288 32
  124.009 106550 10
  125.01671 856363 84
  131.96739 7105249 696
  138.01193 257721 25
  151.02048 511014 50
  152.02783 2497333 245
  174.9725 222981 22
  180.0442 143605 14
  181.05489 1283592 126
  210.05798 2074947 203
  211.06514 10199552 999
  212.77603 167789 16
  245.02638 150293 15
  246.03433 530398 52
  248.02495 135853 13
  292.02563 403960 40
//