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MassBank Record: MSBNK-Athens_Univ-AU303603

Imidacloprid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU303603
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3036

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$EXACT_MASS: 255.0523022
CH$SMILES: [O-][N+](=O)NC1=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$LINK: CHEBI 5870
CH$LINK: KEGG C11110
CH$LINK: PUBCHEM CID:86418
CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77934
CH$LINK: COMPTOX DTXSID5032442

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 163.122
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-056r-0960000000-89d9de4658faefa962b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0098 C9H2O+ 3 126.01 -1.96
  127.0168 C7HN3+ 4 127.0165 2.31
  128.0249 C7H2N3+ 4 128.0243 4.77
  133.0628 C7H7N3+ 2 133.0634 -4.74
  133.075 C8H9N2+ 2 133.076 -7.55
  134.07 C7H8N3+ 3 134.0713 -9.55
  139.0055 C6H4ClN2+ 2 139.0058 -1.72
  141.0203 C9H3NO+ 4 141.0209 -4.05
  146.0581 C7H6N4+ 4 146.0587 -3.94
  146.0699 C8H8N3+ 2 146.0713 -9.21
  147.0652 C7H7N4+ 2 147.0665 -8.88
  148.0857 C8H10N3+ 2 148.0869 -8.27
  151.0169 C9HN3+ 3 151.0165 2.87
  158.07 C9H8N3+ 2 158.0713 -7.87
  159.065 C8H7N4+ 1 159.0665 -9.34
  159.0775 C9H9N3+ 2 159.0791 -10.26
  167.0228 C8HN5+ 4 167.0226 0.92
  167.036 C9H3N4+ 3 167.0352 4.59
  175.097 C9H11N4+ 1 175.0978 -4.56
  180.0302 C9H2N5+ 3 180.0305 -1.55
  193.0395 C9H8ClN3+ 2 193.0401 -3.05
  194.0468 C9H9ClN3+ 2 194.048 -6.15
  209.0583 C9H10ClN4+ 1 209.0589 -2.82
  210.0638 C8[13]CH10ClN4+ 1 210.0614 11.43
  211.055 C9H10[37]ClN4+ 1 211.056 -4.74
  212.0593 C9H11ClN3O+ 1 212.0585 3.72
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  126.0098 6976 29
  127.0168 1720 7
  128.0249 8724 37
  133.0628 2556 10
  133.075 3212 13
  134.07 2676 11
  139.0055 1220 5
  141.0203 2520 10
  146.0581 2736 11
  146.0699 9256 39
  147.0652 9124 39
  148.0857 3672 15
  151.0169 1420 6
  158.07 3464 14
  159.065 1612 6
  159.0775 5292 22
  167.0228 1484 6
  167.036 3548 15
  175.097 232888 999
  180.0302 1848 7
  193.0395 1340 5
  194.0468 2132 9
  209.0583 134400 576
  210.0638 12832 55
  211.055 37040 158
  212.0593 24880 107
//

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