MassBank Record: MSBNK-Athens_Univ-AU303601
ACCESSION: MSBNK-Athens_Univ-AU303601
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: BASE_PEAK 163.1221
MS$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$SPLASH: splash10-0a4i-0190000000-0cd6e54fe940f97ccb1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0254 C9H4O+ 3 128.0257 -2.4
174.0891 C9H10N4+ 1 174.09 -5.33
175.0968 C9H11N4+ 1 175.0978 -5.71
209.0583 C9H10ClN4+ 1 209.0589 -2.82
210.0655 C8[13]CH10ClN4+ 1 210.0614 19.52
211.055 C9H10[37]ClN4+ 1 211.056 -4.74
212.0593 C9H11ClN3O+ 1 212.0585 3.72
213.0613 C8[13]CH11ClN3O+ 1 213.0613 0
214.055 C9H11[37]ClN3O+ 1 214.0558 -3.74
226.0605 C9H11ClN4O+ 1 226.0616 -4.76
256.0594 C9H11ClN5O2+ 1 256.0596 -0.52
257.0617 C8[13]CH11ClN5O2+ 1 257.062 -1.17
258.0564 C9CH11[37]ClN5O2+ 1 258.0569 -1.94
259.0585 C8[13]CH11[37]ClN5O2+ 1 259.0592 -2.7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
128.0254 1960 10
174.0891 7328 38
175.0968 57444 296
209.0583 56844 293
210.0655 54868 283
211.0555 16056 83
212.0593 36324 187
213.0613 3040 16
214.0455 8196 42
226.0605 1328 7
256.0594 193744 999
257.0617 16804 87
258.0564 48156 248
259.0585 2636 14
//