ACCESSION: MSBNK-ACES_SU-AS000113
RECORD_TITLE: Imidacloprid; 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$NAME: Imidacloprid
CH$NAME: (NE)-N-[1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CH$COMPOUND_CLASS: Pesticides; Insecticides; Neonicotinoids
CH$FORMULA: C₉H₁₀ClN₅O₂
CH$EXACT_MASS: 255.0523
CH$SMILES: O=[N+]([O-])N=C1NCCN1CC2=CN=C(Cl)C=C2
CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

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 9.568900
AC$CHROMATOGRAPHY: UOA_RTI 284.2700
AC$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$FOCUSED_ION: BASE_PEAK 207.09183
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0594
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a6r-1890000000-cff39f819710b6780cf8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.04971 1276819 33
  84.05533 8018519 207
  92.04982 662890 17
  99.05549 860465 22
  106.06533 589791 15
  107.06049 757236 20
  119.0609 410422 11
  126.01083 2141194 55
  128.02605 3172868 82
  131.06056 510464 13
  133.06381 959386 25
  133.07617 941012 24
  134.07146 953363 25
  141.02124 1164780 30
  146.05847 476868 12
  146.07175 2620985 68
  147.06619 2790329 72
  148.08728 1251362 32
  151.01822 449141 12
  158.07164 1305925 34
  159.07954 1798533 46
  167.03764 797311 21
  173.08237 3512744 91
  174.09032 5118438 132
  175.09839 32264448 831
  181.02753 1242767 32
  191.09309 653753 17
  194.04846 471505 12
  208.05167 657802 17
  209.05893 38770432 999
  210.0674 9314304 240
  212.05908 7098437 183
  213.52417 461625 12
  256.05905 16241920 419
//