ACCESSION: MSBNK-Athens_Univ-AU303606
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3036
CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-Chloro-3-pyridyl)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: 255.0523022
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$LINK: CHEMSPIDER
77934
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.0-30.0 eV
AC$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 4.728 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$FOCUSED_ION: BASE_PEAK 271.041
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-056r-0970000000-237a503ab7be444c0c30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0489 C3H6N+ 1 56.0495 -10.9
72.0682 C3H8N2+ 1 72.0682 0.07
84.0554 C3H6N3+ 3 84.0556 -2.54
97.0633 C4H7N3+ 2 97.0634 -1.68
99.0561 CH10ClN3+ 3 99.0558 3.59
126.0097 C6H5ClN+ 3 126.0105 -6.32
127.0136 C5[13]CH5ClN+ 1 127.0144 -6.02
128.0063 C6H5[37]ClN+ 1 128.0081 -13.94
128.0253 C6H7ClN+ 4 128.0262 -6.98
130.0219 C6H7[37]ClN+ 1 130.0238 -14.28
133.0744 C8H9N2+ 2 133.076 -12.43
141.0198 C7HN4+ 4 141.0196 1.49
146.0573 CH11ClN4O2+ 4 146.0565 5.32
146.0698 C8H8N3+ 2 146.0713 -10.39
147.0645 C7H7N4+ 2 147.0665 -13.7
148.0853 C8H10N3+ 2 148.0869 -10.79
151.0171 C9HN3+ 3 151.0165 4.23
158.0691 C4H8N5O2+ 2 158.0673 11.59
159.0768 C4H9N5O2+ 2 159.0751 10.54
167.0239 C7H6ClN3+ 4 167.0245 -3.68
167.035 C9H3N4+ 3 167.0352 -1.42
173.0807 C9H9N4+ 1 173.0822 -8.79
174.0886 C9H10N4+ 1 174.09 -8.12
175.0966 C9H11N4+ 1 175.0978 -7.14
176.0994 C8[13]CH11N4+ 1 176.1017 -13.27
181.027 C7H6ClN4+ 2 181.0276 -2.8
193.0384 C9H8ClN3+ 2 193.0401 -8.7
194.0453 C4H9ClN5O2+ 2 194.0439 7.24
209.058 C9H10ClN4+ 1 209.0589 -4.29
210.0635 C8[13]CH10ClN4+ 1 210.0628 3.48
211.0548 C9H10[37]ClN4+ 1 211.0564 -7.86
212.0583 C9H11ClN3O+ 1 212.0585 -1.24
213.062 C8[13]CH11ClN3O+ 1 213.0624 -2.2
214.0543 C9H11[37]ClN3O+ 1 214.0561 -8.71
256.0587 C9H11ClN5O2+ 1 256.0596 -3.53
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0489 7864 27
72.0682 1544 5
84.0554 24824 87
97.0633 1552 5
99.0561 2244 7
126.0097 18168 64
127.0136 1956 6
128.0063 6152 21
128.0253 19200 67
130.0219 5464 19
133.0744 2328 8
141.0198 2316 8
146.0573 2032 7
146.0698 7288 25
147.0645 6120 21
148.0853 3000 10
151.0171 2640 9
158.0691 2876 10
159.0768 3780 13
167.0239 2280 8
167.035 3180 11
173.0807 11564 40
174.0886 38416 135
175.0966 282916 999
176.0994 26428 93
181.027 3496 12
193.0384 2044 7
194.0453 2856 10
209.058 214536 757
210.0635 34652 122
211.0548 70396 248
212.0583 28896 102
213.062 1616 5
214.0543 3956 13
256.0587 3188 11
//
