ACCESSION: MSBNK-Athens_Univ-AU303604
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 163.1222
MS$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$SPLASH: splash10-0a6r-0940000000-16fe6279a6031f08bb67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0021 C8HO+ 2 113.0022 -0.83
118.0519 C7H6N2+ 3 118.0525 -5.71
119.0472 C6H5N3+ 4 119.0478 -5.24
119.0594 C7H7N2+ 1 119.0604 -8.29
120.055 C6H6N3+ 4 120.0556 -5.34
121.0618 C6H7N3+ 2 121.0634 -13.6
122.0707 C6H8N3+ 2 122.0713 -4.7
126.0096 C9H2O+ 3 126.01 -3.3
127.0169 C7HN3+ 4 127.0165 3.01
128.0252 C9H4O+ 3 128.0257 -3.94
129.0143 CHN6O2+ 2 129.0155 -9.82
131.0466 CH10ClN3O2+ 4 131.0456 7.63
131.0593 C8H7N2+ 3 131.0604 -7.95
132.0549 C7H6N3+ 4 132.0556 -5.56
132.066 ClH11N5O+ 3 132.0647 10.24
133.0623 C7H7N3+ 3 133.0634 -8.44
133.075 C8H9N2+ 2 133.076 -7.36
134.0704 C7H8N3+ 2 134.0713 -6.46
135.0775 C7H9N3+ 3 135.0791 -11.76
138.0095 C8N3+ 3 138.0087 6.14
139.0047 C9HNO+ 3 139.0053 -4.06
140.0258 C7H7ClN+ 2 140.0262 -2.54
141.0209 C9H3NO+ 3 141.0209 -0.23
145.0501 C7H5N4+ 4 145.0509 -5.22
147.0655 C7H7N4+ 2 147.0665 -6.95
148.0707 C2H8N6O2+ 2 148.0703 2.7
148.0856 C8H10N3+ 2 148.0869 -9.18
149.088 C3H11N5O2+ 1 149.0907 -18.22
151.0165 C9HN3+ 3 151.0165 0.32
152.0129 C7H5ClN2+ 3 152.0136 -4.15
153.0212 C7H6ClN2+ 2 153.0214 -1.01
154.0157 C9H2N2O+ 5 154.0162 -3.16
155.0361 C7H8ClN2+ 3 155.0371 -5.84
157.0625 C9H7N3+ 2 157.0634 -5.93
158.0703 C9H8N3+ 2 158.0713 -6.25
159.0777 C9H9N3+ 2 159.0791 -8.68
160.0836 C8[13]CH9N3+ 1 160.083 3.95
165.0199 C9HN4+ 3 165.0196 1.86
166.0163 C7H5ClN3+ 4 166.0167 -2.15
167.0199 C2H6ClN5O2+ 2 167.0205 -3.23
167.0364 C8H8ClN2+ 3 167.0371 -4.01
168.013 C4H2N5O3+ 2 168.0152 -13.18
168.0327 C7H7ClN3+ 3 168.0323 2.18
169.0338 C8H8[37]ClN2+ 1 169.0347 -5.09
172.073 C9H8N4+ 1 172.0743 -7.88
175.097 C9H11N4+ 1 175.0978 -4.8
180.0181 C7H5ClN4+ 2 180.0197 -9.2
180.0317 C8H7ClN3+ 3 180.0323 -3.24
181.0267 C7H6ClN4+ 2 181.0276 -4.61
182.0151 C9H7ClO2+ 2 182.0129 11.97
182.0298 C5H4N5O3+ 4 182.0309 -5.98
183.0237 C7H6[37]ClN4+ 1 183.0251 -8.17
191.0921 C9H11N4O+ 1 191.0927 -3.09
193.0273 C8H6ClN4+ 1 193.0276 -1.48
193.0403 C9H8ClN3+ 2 193.0401 0.9
194.0468 C9H9ClN3+ 2 194.048 -5.8
196.0445 C6H6N5O3+ 3 196.0465 -10.44
207.0418 C9H8ClN4+ 1 207.0432 -6.56
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$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
113.0021 584 6
118.0519 1168 12
119.0472 1232 12
119.0594 2040 21
120.055 2492 26
121.0618 764 8
122.0707 780 8
126.0096 5436 56
127.0169 1580 16
128.0252 3444 36
129.0143 540 5
131.0466 856 8
131.0593 3804 39
132.0549 2292 24
132.066 1536 16
133.0623 7232 75
133.075 5236 54
134.0704 5244 54
135.0775 1932 20
138.0095 496 5
139.0047 1468 15
140.0258 728 7
141.0209 5072 53
145.0501 1176 12
147.0655 17828 186
148.0707 2008 21
148.0856 8312 87
149.088 656 6
151.0165 660 6
152.0129 728 7
153.0212 660 6
154.0157 716 7
155.0361 748 7
157.0625 2928 30
158.0703 8388 87
159.0777 15200 159
160.0836 1708 17
165.0199 612 6
166.0163 1832 19
167.0199 564 5
167.0364 3428 35
168.013 688 7
168.0327 516 5
169.0338 1304 13
172.073 572 5
175.097 95296 999
180.0181 1300 13
180.0317 1328 13
181.0267 5308 55
182.0151 596 6
182.0298 1132 11
183.0237 1720 18
191.0921 2572 26
193.0273 568 5
193.0403 552 5
194.0468 3256 34
196.0445 976 10
207.0418 1004 10
209.0583 84048 881
210.0638 9452 99
211.055 24092 252
212.0593 1368 14
//