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MassBank Record: MSBNK-HBM4EU-HB002864

Imidacloprid-nitrosoimine (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB002864
RECORD_TITLE: Imidacloprid-nitrosoimine (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_nitrosoimine_30eV.txt

CH$NAME: Imidacloprid-nitrosoimine
CH$NAME: 2-chloro-5-{[2-(nitrosoamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C9H10ClN5O
CH$EXACT_MASS: 239.0574
CH$SMILES: C1CN(C(=N1)NN=O)CC2=CN=C(C=C2)Cl
CH$IUPAC: InChI=1S/C9H10ClN5O/c10-8-2-1-7(5-12-8)6-15-4-3-11-9(15)13-14-16/h1-2,5H,3-4,6H2,(H,11,13,16)
CH$LINK: CAS 131206-85-4
CH$LINK: COMPTOX DTXSID0073871
CH$LINK: INCHIKEY BGJQJWBDOOIKPP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:183033

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 7.84 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$FOCUSED_ION: PRECURSOR_M/Z 240.0652
MS$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$SPLASH: splash10-0a4i-4910000000-e1b093a6214bec2a5038
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0498 43251 999
  84.0556 10360.8 239
  90.034 5787.4 134
  91.0543 8860.9 205
  105.0337 4054.6 94
  107.0492 32498.5 751
  117.0699 16701.7 386
  119.0855 10045 232
  126.0106 12937.6 299
  128.0262 7773.9 180
  131.0489 3627.3 84
  131.0602 3496.8 81
  144.0209 3341 77
  163.0754 20431.6 472
  175.0979 10669.8 246
  177.0909 3182.8 74
  181.0278 3123.7 72
  209.0587 23852.2 551
//

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