ACCESSION: MSBNK-ACES_SU-AS000184
RECORD_TITLE: Imidacloprid; LC-ESI-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-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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$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 9.582100
AC$CHROMATOGRAPHY: UOA_RTI 284.9600
AC$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$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a6r-1890000000-6db6f04e761755c56aed
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.04984 11080448 36
  65.03879 3729606 12
  84.06233 66276352 213
  92.04953 7245088 23
  93.05763 3930863 13
  99.05588 7563530 24
  105.04462 3488923 11
  106.06531 4567908 15
  107.06094 4563848 15
  108.04585 3474864 11
  119.06071 4735862 15
  126.01082 18930176 61
  127.01857 3335790 11
  128.02603 23781376 76
  131.06035 5318795 17
  133.06378 10505472 34
  133.07635 8753408 28
  134.07164 7923578 25
  141.02121 8431616 27
  146.05844 4043403 13
  146.07172 20066304 65
  147.06641 24050944 77
  148.08725 9315840 30
  158.07187 11074304 36
  159.0795 14072832 45
  167.0376 4824951 16
  173.08232 30238208 97
  174.09027 33718784 108
  175.09834 233743104 752
  181.02748 7113409 23
  191.09338 4774504 15
  194.0484 4266954 14
  208.0508 4238558 14
  209.05927 310635008 999
  210.06732 65146624 210
  212.05943 47456256 153
  213.5174 5394549 17
  256.05893 106297344 342
//