ACCESSION: MSBNK-HBM4EU-HB002866
RECORD_TITLE: Imidacloprid-olefin (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Imidacloprid_olefin_30eV.txt

CH$NAME: Imidacloprid-olefin
CH$NAME: 2-chloro-5-{[2-(nitroamino)-1H-imidazol-1-yl]methyl}pyridine
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₉H₈ClN₅O₂
CH$EXACT_MASS: 253.0357
CH$SMILES: C1=CC(=NC=C1CN2C=CN=C2N[N+](=O)[O-])Cl
CH$IUPAC: InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)
CH$LINK: CAS 115086-54-9
CH$LINK: COMPTOX DTXSID6037562
CH$LINK: INCHIKEY TYLCDJYHUVCRBH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14626249

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.92 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 254.0435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-0ab9-0940000000-ae3ed6ff2bbf7692a857
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  114.0105 3416.7 42
  117.07 3197.8 39
  126.0106 42385.1 520
  127.0182 4694.9 58
  130.0055 4323.1 53
  144.0558 10418.1 128
  148.0506 4350.3 53
  152.0134 8261.5 101
  163.0753 6451.5 79
  167.0005 6420 79
  171.0666 81433 999
  172.0742 4204.9 52
  173.0825 13432.4 165
  178.0159 2833.6 35
  180.0321 14394.7 177
  185.0119 3384.8 42
  187.0615 3950.6 48
  192.0326 5222.4 64
  205.0277 63961.6 785
  207.0433 45088 553
//