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MassBank Record: MSBNK-LCSB-LU006002

Imidacloprid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU006002
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 60
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6485
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6481
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523
CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1
CH$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)
CH$LINK: CAS 138261-41-3
CH$LINK: KEGG C11110
CH$LINK: PUBCHEM CID:86418
CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77934

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.341 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6109581.46875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-056r-2890000000-3474d59dfa7860f4a431
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.58
  71.0603 C3H7N2+ 1 71.0604 -1.34
  72.0681 C3H8N2+ 1 72.0682 -0.82
  84.0557 C3H6N3+ 1 84.0556 0.58
  97.0635 C4H7N3+ 2 97.0634 0.39
  98.0714 C4H8N3+ 2 98.0713 1.36
  99.0554 C4H7N2O+ 3 99.0553 0.74
  126.0106 C6H5ClN+ 2 126.0105 0.75
  127.019 C6H6ClN+ 2 127.0183 4.91
  128.0262 C6H7ClN+ 3 128.0262 0.25
  141.0215 C6H6ClN2+ 3 141.0214 1.04
  151.0183 C8H6ClN+ 2 151.0183 0.11
  167.0245 C7H6ClN3+ 3 167.0245 0.4
  167.037 C8H8ClN2+ 2 167.0371 -0.16
  168.032 C7H7ClN3+ 3 168.0323 -1.85
  173.0826 C9H9N4+ 1 173.0822 2.5
  174.0902 C9H10N4+ 1 174.09 1.18
  175.0979 C9H11N4+ 1 175.0978 0.58
  176.0819 C9H10N3O+ 1 176.0818 0.46
  181.0402 C8H8ClN3+ 2 181.0401 0.34
  193.0404 C9H8ClN3+ 1 193.0401 1.51
  194.0482 C9H9ClN3+ 1 194.048 1.29
  195.0321 C9H8ClN2O+ 2 195.032 0.87
  195.0433 C8H8ClN4+ 1 195.0432 0.39
  209.059 C9H10ClN4+ 1 209.0589 0.7
  210.0668 C9H11ClN4+ 1 210.0667 0.65
  212.0586 C9H11ClN3O+ 1 212.0585 0.29
  226.0615 C9H11ClN4O+ 1 226.0616 -0.27
  256.0596 C9H11ClN5O2+ 1 256.0596 -0.06
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 48454.1 39
  71.0603 3699.6 3
  72.0681 9657.2 7
  84.0557 343388.8 278
  97.0635 15869.3 12
  98.0714 12521.4 10
  99.0554 49045.9 39
  126.0106 29687.6 24
  127.019 2747.2 2
  128.0262 194206.7 157
  141.0215 2751.7 2
  151.0183 21687 17
  167.0245 7634.5 6
  167.037 4550.9 3
  168.032 2883.5 2
  173.0826 14596.8 11
  174.0902 139113.7 113
  175.0979 1133675.1 921
  176.0819 2667.2 2
  181.0402 2374.7 1
  193.0404 7118.8 5
  194.0482 5767.3 4
  195.0321 7998.3 6
  195.0433 5754.1 4
  209.059 1229584.8 999
  210.0668 171653.4 139
  212.0586 212469.2 172
  226.0615 3469.4 2
  256.0596 55155.7 44
//

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