ACCESSION: MSBNK-ACES_SU-AS000053
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 NEGATIVE
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 9.561300
AC$CHROMATOGRAPHY: UOA_RTI 244.6500
AC$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$FOCUSED_ION: BASE_PEAK 255.23064
MS$FOCUSED_ION: PRECURSOR_M/Z 254.0453
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0a4i-1290000000-b739d1ed3463c9897f3f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.96257 777125 232
  63.96449 24133 7
  65.95839 58164 17
  85.99979 47444 14
  92.05057 162416 48
  108.04501 21686 6
  153.02234 58154 17
  156.00789 22203 7
  156.01285 2134738 637
  157.01651 259255 77
  158.00858 194635 58
  158.01604 26214 8
  213.71626 59146 18
  252.04417 481389 144
  253.04852 133767 40
  253.21552 35980 11
  254.04477 589370 176
  255.04799 50027 15
  255.23064 3348701 999
  255.23557 3282331 979
  256.04233 115075 34
  256.23318 126104 38
//