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MassBank Record: MSBNK-LCSB-LU006001

Imidacloprid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU006001
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 15; 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 6493
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6491
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 3993387.0625
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$SPLASH: splash10-0a4i-1390000000-55e5ee59ccc995f20bb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.31
  72.0682 C3H8N2+ 1 72.0682 0.24
  84.0556 C3H6N3+ 1 84.0556 0.04
  97.0634 C4H7N3+ 2 97.0634 -0.08
  98.0712 C4H8N3+ 2 98.0713 -1.06
  99.0551 C4H7N2O+ 3 99.0553 -1.42
  126.0106 C6H5ClN+ 2 126.0105 0.63
  127.0185 C6H6ClN+ 2 127.0183 1.61
  128.0261 C6H7ClN+ 3 128.0262 -0.47
  151.0185 C8H6ClN+ 2 151.0183 0.91
  167.0245 C7H6ClN3+ 3 167.0245 0.22
  168.032 C7H7ClN3+ 3 168.0323 -1.76
  173.0828 C9H9N4+ 1 173.0822 3.64
  174.09 C9H10N4+ 1 174.09 0.04
  175.0978 C9H11N4+ 1 175.0978 0.06
  181.0276 C7H6ClN4+ 2 181.0276 0.11
  194.0476 C9H9ClN3+ 1 194.048 -1.62
  195.0319 C9H8ClN2O+ 2 195.032 -0.46
  209.0589 C9H10ClN4+ 1 209.0589 0.19
  210.0667 C9H11ClN4+ 1 210.0667 -0.08
  212.0585 C9H11ClN3O+ 1 212.0585 -0.29
  226.0614 C9H11ClN4O+ 1 226.0616 -0.75
  256.0595 C9H11ClN5O2+ 1 256.0596 -0.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 33184.7 38
  72.0682 2475.1 2
  84.0556 219034.2 254
  97.0634 6849.8 7
  98.0712 2922.1 3
  99.0551 15761.4 18
  126.0106 7429.2 8
  127.0185 2090.9 2
  128.0261 75736.2 88
  151.0185 8105 9
  167.0245 2281.3 2
  168.032 2223.9 2
  173.0828 2912.1 3
  174.09 98587.8 114
  175.0978 656589.6 764
  181.0276 2067.4 2
  194.0476 4887.1 5
  195.0319 2380.9 2
  209.0589 858364.2 999
  210.0667 411877.9 479
  212.0585 337894.4 393
  226.0614 8922.7 10
  256.0595 653499.2 760
//

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