ACCESSION: MSBNK-Athens_Univ-AU303605
RECORD_TITLE: Imidacloprid; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-0aba-0910000000-2859fa22e79d10470b94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0032 C5H4ClN+ 2 113.0027 5.04
117.0439 C7H5N2+ 3 117.0447 -6.76
117.0556 C8H7N+ 3 117.0573 -14.67
118.0385 ClH9N3O2+ 3 118.0378 6.28
118.052 C7H6N2+ 3 118.0525 -4.56
119.047 C6H5N3+ 4 119.0478 -6.47
119.0596 C7H7N2+ 1 119.0604 -6.86
120.0548 C6H6N3+ 4 120.0556 -6.87
121.0616 C6H7N3+ 2 121.0634 -15.02
121.0755 C7H9N2+ 1 121.076 -4.63
122.0699 C6H8N3+ 3 122.0713 -11.59
125.9967 C8NO+ 3 125.9974 -5.74
126.0096 C9H2O+ 3 126.01 -3.19
127.0173 C9H3O+ 3 127.0178 -4.36
128.0077 ClH5N4O2+ 1 128.0096 -14.25
128.0251 C9H4O+ 3 128.0257 -4.58
129.0142 CHN6O2+ 2 129.0155 -10.72
129.0448 C8H5N2+ 3 129.0447 0.72
130.0238 ClH7N4O2+ 1 130.0252 -10.69
130.0389 C7H4N3+ 5 130.04 -8.36
131.0467 C7H5N3+ 5 131.0478 -8.03
131.0591 C8H7N2+ 3 131.0604 -9.77
132.055 C7H6N3+ 4 132.0556 -4.65
132.0662 ClH11N5O+ 3 132.0647 12
133.062 C7H7N3+ 3 133.0634 -10.95
133.0748 C8H9N2+ 2 133.076 -9.24
134.0704 C7H8N3+ 2 134.0713 -6.48
135.0541 C5H5N5+ 3 135.0539 0.79
135.0775 C7H9N3+ 3 135.0791 -11.9
137.9961 C9NO+ 3 137.9974 -9.68
138.0088 C8N3+ 3 138.0087 0.64
139.0048 C9HNO+ 3 139.0053 -3.28
140.0113 C7N4+ 4 140.0117 -3.55
140.0257 C7H7ClN+ 2 140.0262 -3.5
141.0023 ClH4N5O2+ 1 141.0048 -17.83
141.02 C7HN4+ 4 141.0196 2.69
142.0252 CH7ClN4O2+ 2 142.0252 0.3
143.017 CHN7O2+ 2 143.0186 -11.14
144.0195 C4H5ClN4+ 4 144.0197 -1.36
144.0548 C8H6N3+ 4 144.0556 -5.64
145.0498 CH10ClN4O2+ 4 145.0487 7.46
146.0703 C8H8N3+ 2 146.0713 -6.63
147.0654 C7H7N4+ 2 147.0665 -7.66
148.0495 C7H6N3O+ 4 148.0505 -7.2
148.0718 C7H8N4+ 1 148.0743 -17.2
148.0859 C8H10N3+ 2 148.0869 -7.2
149.0832 C9H11NO+ 2 149.0835 -2.19
149.0875 C3H11N5O2+ 1 149.0907 -21.31
150.0651 C7H8N3O+ 3 150.0662 -7.23
151.0049 C7H4ClN2+ 2 151.0058 -5.78
151.0142 C3H6ClN3O2+ 3 151.0143 -0.9
152.0114 C8N4+ 3 152.0117 -2.27
153.0077 C9HN2O+ 4 153.0083 -4.38
154.0151 C7N5+ 5 154.0148 1.94
155.0058 C3HN5O3+ 3 155.0074 -10.06
155.0367 C7H8ClN2+ 2 155.0371 -2.22
156.0558 C9H6N3+ 3 156.0556 0.85
157.0624 C9H7N3+ 2 157.0634 -6.87
158.0701 C9H8N3+ 2 158.0713 -7.72
159.0776 C9H9N3+ 2 159.0791 -9.44
160.0808 C4H10N5O2+ 1 160.0829 -13.34
163.0604 C7H7N4O+ 3 163.0614 -6.57
165.0206 C8H6ClN2+ 3 165.0214 -4.69
166.0154 C8N5+ 4 166.0148 3.38
167.021 C2H6ClN5O2+ 3 167.0205 3.57
167.0361 C9H3N4+ 3 167.0352 5.38
168.0126 C4H2N5O3+ 2 168.0152 -15.65
168.0309 C8H2N5+ 4 168.0305 2.84
169.0151 C5H4ClN5+ 3 169.015 1
169.0336 C2H8ClN5O2+ 1 169.0361 -15.05
172.0736 C9H8N4+ 1 172.0743 -4.5
173.0811 C9H9N4+ 1 173.0822 -6.07
174.0883 C9H10N4+ 1 174.09 -9.5
175.0964 C9H11N4+ 1 175.0978 -7.95
180.019 C7H5ClN4+ 2 180.0197 -4.18
181.0267 C7H6ClN4+ 2 181.0276 -4.66
182.0147 C9H7ClO2+ 2 182.0129 9.61
182.0291 C5H4N5O3+ 3 182.0309 -9.54
182.0468 C9H4N5+ 3 182.0461 3.81
183.0232 C9H8ClO2+ 2 183.0207 13.46
191.0916 C9H11N4O+ 1 191.0927 -6.01
192.0967 C7H10N7+ 1 192.0992 -13.1
193.0259 C8H6ClN4+ 1 193.0276 -8.38
194.0462 C9H9ClN3+ 2 194.048 -8.92
196.0438 C9H9ClN2O+ 1 196.0398 20.23
207.042 C9H8ClN4+ 1 207.0432 -5.89
208.0499 C9H9ClN4+ 1 208.051 -5.19
209.0583 C9H10ClN4+ 1 209.0589 -2.82
210.049 C6H6N6O3+ 4 210.0496 -2.79
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$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
113.0032 360 10
117.0439 880 26
117.0556 540 16
118.0385 804 24
118.052 2728 83
119.047 1920 58
119.0596 4600 140
120.0548 5616 171
121.0616 1004 30
121.0755 384 11
122.0699 1148 34
125.9967 448 13
126.0096 3284 100
127.0173 2016 61
128.0077 880 26
128.0251 748 22
129.0142 668 20
129.0448 680 20
130.0238 340 10
130.0389 932 28
131.0467 848 25
131.0591 6492 197
132.055 3108 94
132.0662 2716 82
133.062 8284 252
133.0748 4272 130
134.0704 4660 142
135.0541 416 12
135.0775 2056 62
137.9961 300 9
138.0088 700 21
139.0048 2328 70
140.0113 316 9
140.0257 764 23
141.0023 628 19
141.02 5436 165
142.0252 488 14
143.017 1604 48
144.0195 700 21
144.0548 448 13
145.0498 3136 95
146.0703 12984 395
147.0654 17876 544
148.0495 460 14
148.0718 1948 59
148.0859 6336 193
149.0832 408 12
149.0875 512 15
150.0651 496 15
151.0049 756 23
151.0142 500 15
152.0114 648 19
153.0077 1936 59
154.0151 660 20
155.0058 660 20
155.0367 372 11
156.0558 760 23
157.0624 3816 116
158.0701 8920 271
159.0776 17148 522
160.0808 2032 61
163.0604 1324 40
165.0206 1032 31
166.0154 5108 155
167.021 416 12
167.0361 2144 65
168.0126 1452 44
168.0309 536 16
169.0151 324 9
169.0336 652 19
172.0736 1008 30
173.0811 30908 942
174.0883 14812 451
175.0964 21904 667
180.019 4408 134
181.0267 4264 129
182.0147 1912 58
182.0291 840 25
182.0468 340 10
183.0232 1148 34
191.0916 3096 94
192.0967 324 9
193.0259 708 21
194.0462 2052 62
196.0438 520 15
207.042 2112 64
208.0499 5488 167
209.0583 32768 999
210.049 1668 50
210.0638 4056 123
211.055 9980 304
212.0593 632 19
//
