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MassBank Record: MSBNK-CASMI_2016-SM839401

Imidacloprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

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

ACCESSION: MSBNK-CASMI_2016-SM839401
RECORD_TITLE: Imidacloprid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8394

CH$NAME: Imidacloprid
CH$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$EXACT_MASS: 255.05230
CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc1ccc(Cl)nc1
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$LINK: CHEBI 5870
CH$LINK: KEGG C11110
CH$LINK: PUBCHEM CID:86418
CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77934
CH$LINK: COMPTOX DTXSID5032442

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.284 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.0592
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a6r-1890000000-c615a6793de82b35fb78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0497 C3H6N+ 1 56.0495 3.18
  57.0449 C2H5N2+ 1 57.0447 2.25
  71.0604 C3H7N2+ 1 71.0604 0.84
  72.0683 C3H8N2+ 1 72.0682 1.44
  84.0556 C3H6N3+ 1 84.0556 -0.08
  90.0338 C6H4N+ 1 90.0338 -0.55
  92.0494 C6H6N+ 1 92.0495 -0.49
  93.0572 C6H7N+ 1 93.0573 -1.24
  97.0634 C4H7N3+ 1 97.0634 -0.21
  98.0713 C4H8N3+ 1 98.0713 -0.05
  99.0553 C4H7N2O+ 1 99.0553 -0.16
  106.0652 C7H8N+ 1 106.0651 0.36
  107.0604 C6H7N2+ 1 107.0604 0.11
  114.0104 C5H5ClN+ 2 114.0105 -0.92
  119.0602 C7H7N2+ 1 119.0604 -1.46
  126.0105 C6H5ClN+ 2 126.0105 -0.06
  127.0184 C6H6ClN+ 2 127.0183 0.42
  128.0075 CN6O2+ 1 128.0077 -1.46
  128.0261 C6H7ClN+ 2 128.0262 -0.23
  131.0603 C8H7N2+ 1 131.0604 -0.29
  132.0682 C8H8N2+ 1 132.0682 0.16
  133.0633 C7H7N3+ 1 133.0634 -0.98
  133.076 C8H9N2+ 1 133.076 0.03
  134.0713 C7H8N3+ 1 134.0713 -0.07
  140.0134 C6H5ClN2+ 2 140.0136 -1.01
  141.0214 C6H6ClN2+ 2 141.0214 0.15
  146.0585 C7H6N4+ 1 146.0587 -1.17
  146.0713 C8H8N3+ 1 146.0713 -0.14
  147.0665 C7H7N4+ 1 147.0665 -0.19
  148.0869 C8H10N3+ 1 148.0869 -0.26
  151.0184 C8H6ClN+ 1 151.0183 0.34
  153.0212 C7H6ClN2+ 1 153.0214 -1.08
  158.0713 C9H8N3+ 1 158.0713 0.29
  159.0662 C8H7N4+ 1 159.0665 -2.26
  159.0792 C9H9N3+ 1 159.0791 0.41
  166.029 C8H7ClN2+ 1 166.0292 -1.19
  167.0248 C7H6ClN3+ 1 167.0245 1.97
  167.037 C8H8ClN2+ 1 167.0371 -0.34
  168.0322 C7H7ClN3+ 1 168.0323 -0.39
  168.0448 C8H9ClN2+ 1 168.0449 -0.67
  173.0821 C9H9N4+ 1 173.0822 -0.2
  174.09 C9H10N4+ 1 174.09 0.17
  175.0978 C9H11N4+ 1 175.0978 -0.07
  176.0819 C9H10N3O+ 1 176.0818 0.33
  180.0323 C8H7ClN3+ 1 180.0323 -0.04
  181.0276 C7H6ClN4+ 1 181.0276 0.41
  181.0397 C8H8ClN3+ 1 181.0401 -2.3
  193.0402 C9H8ClN3+ 1 193.0401 0.52
  194.0478 C9H9ClN3+ 1 194.048 -0.8
  195.0319 C9H8ClN2O+ 1 195.032 -0.44
  195.0434 C8H8ClN4+ 1 195.0432 1.19
  208.0514 C9H9ClN4+ 1 208.051 1.83
  209.0588 C9H10ClN4+ 1 209.0589 -0.06
  210.0666 C9H11ClN4+ 1 210.0667 -0.25
  212.0585 C9H11ClN3O+ 1 212.0585 -0.24
  226.0617 C9H11ClN4O+ 1 226.0616 0.31
  256.0595 C9H11ClN5O2+ 1 256.0596 -0.22
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.0497 1030512.1 27
  57.0449 67849.2 1
  71.0604 263741.5 7
  72.0683 152409 4
  84.0556 8974555 239
  90.0338 232789.6 6
  92.0494 106953 2
  93.0572 44285.9 1
  97.0634 446980 11
  98.0713 396477.8 10
  99.0553 1190729.8 31
  106.0652 39118.4 1
  107.0604 43874.1 1
  114.0104 106288.1 2
  119.0602 40121.2 1
  126.0105 2339913.8 62
  127.0184 88435.7 2
  128.0075 5281323 140
  128.0261 4840773.5 128
  131.0603 87021.5 2
  132.0682 43331 1
  133.0633 188188.2 5
  133.076 291620.5 7
  134.0713 191664.9 5
  140.0134 90787.9 2
  141.0214 275252.4 7
  146.0585 220972.9 5
  146.0713 583044.6 15
  147.0665 557490.3 14
  148.0869 245260.4 6
  151.0184 586947.1 15
  153.0212 90577.6 2
  158.0713 288715.4 7
  159.0662 133441.5 3
  159.0792 251283.9 6
  166.029 73278.1 1
  167.0248 245982 6
  167.037 466413.6 12
  168.0322 83452.3 2
  168.0448 42544 1
  173.0821 948445.2 25
  174.09 3943663 105
  175.0978 32811832 873
  176.0819 116457.3 3
  180.0323 166212.1 4
  181.0276 240078.6 6
  181.0397 155833.5 4
  193.0402 228772.2 6
  194.0478 368520.1 9
  195.0319 140972 3
  195.0434 127595.4 3
  208.0514 37750.3 1
  209.0588 37511032 999
  210.0666 7230062.5 192
  212.0585 6281230.5 167
  226.0617 153485.6 4
  256.0595 10912223 290
//

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