ACCESSION: MSBNK-Eawag-EA270907
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2709
CH$NAME: Imidacloprid
CH$NAME: N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN5O2
CH$EXACT_MASS: 255.0523
CH$SMILES: Cl-c(ncc1CN(CC2)C(N2)=NN(=O)=O)cc1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0adi-0910000000-fbf656c3eb3e0ab03cda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
63.0227 C5H3+ 1 63.0229 -2.96
65.0386 C5H5+ 1 65.0386 0.98
69.0447 C3H5N2+ 1 69.0447 -0.36
71.0604 C3H7N2+ 1 71.0604 0.92
72.9839 C3H2Cl+ 1 72.984 -1.43
78.0338 C5H4N+ 1 78.0338 -0.2
79.0543 C6H7+ 1 79.0542 0.42
80.0372 C4H4N2+ 1 80.0369 3.88
80.0494 C5H6N+ 1 80.0495 -1.19
84.0556 C3H6N3+ 1 84.0556 -0.28
90.0339 C6H4N+ 1 90.0338 0.38
91.0416 C6H5N+ 1 91.0417 -0.45
92.0367 C5H4N2+ 1 92.0369 -1.73
92.0494 C6H6N+ 1 92.0495 -0.82
93.0448 C5H5N2+ 1 93.0447 0.38
93.0572 C6H7N+ 1 93.0573 -0.87
95.0604 C5H7N2+ 1 95.0604 0.69
96.0443 C5H6NO+ 1 96.0444 -0.52
96.0553 C4H6N3+ 1 96.0556 -3.68
97.0631 C4H7N3+ 1 97.0634 -3.9
98.0712 C4H8N3+ 1 98.0713 -0.55
98.9996 C5H4Cl+ 1 98.9996 -0.04
99.0553 C4H7N2O+ 2 99.0553 0.01
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 0.05
106.0525 C6H6N2+ 1 106.0525 -0.28
106.0651 C7H8N+ 1 106.0651 -0.15
107.0603 C6H7N2+ 1 107.0604 -0.6
108.0682 C6H8N2+ 1 108.0682 -0.27
109.0633 C5H7N3+ 1 109.0634 -1
110.0601 C6H8NO+ 2 110.06 0.36
111.9948 C5H3ClN+ 2 111.9949 -0.3
113.0024 C5H4ClN+ 2 113.0027 -2.9
114.0104 C5H5ClN+ 2 114.0105 -0.91
117.0446 C7H5N2+ 1 117.0447 -0.98
117.0569 C8H7N+ 1 117.0573 -3.25
118.0398 C6H4N3+ 1 118.04 -1.3
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0478 C6H5N3+ 1 119.0478 0.43
119.0603 C7H7N2+ 1 119.0604 -0.37
120.0556 C6H6N3+ 1 120.0556 -0.2
120.0686 C7H8N2+ 1 120.0682 3.25
121.0401 C6H5N2O+ 2 121.0396 3.64
121.0635 C6H7N3+ 1 121.0634 0.18
121.0761 C7H9N2+ 1 121.076 0.54
122.0713 C6H8N3+ 1 122.0713 -0.11
123.0553 C6H7N2O+ 2 123.0553 0.33
126.0104 C6H5ClN+ 2 126.0105 -0.58
127.0183 C6H6ClN+ 2 127.0183 -0.38
128.0261 C6H7ClN+ 2 128.0262 -0.26
130.0056 C5H5ClNO+ 1 130.0054 1.55
130.0395 C7H4N3+ 1 130.04 -3.56
131.0477 C7H5N3+ 1 131.0478 -0.98
131.0603 C8H7N2+ 1 131.0604 -0.34
132.0556 C7H6N3+ 1 132.0556 -0.1
132.0683 C8H8N2+ 1 132.0682 0.99
133.0634 C7H7N3+ 1 133.0634 -0.22
133.076 C8H9N2+ 1 133.076 -0.34
134.0713 C7H8N3+ 1 134.0713 -0.1
135.0552 C7H7N2O+ 2 135.0553 -0.66
135.0791 C7H9N3+ 1 135.0791 0.23
138.0104 C7H5ClN+ 1 138.0105 -0.82
139.0056 C6H4ClN2+ 2 139.0058 -0.88
139.0185 C7H6ClN+ 1 139.0183 1.02
140.0137 C6H5ClN2+ 2 140.0136 0.88
140.0263 C7H7ClN+ 1 140.0262 0.76
141.0214 C6H6ClN2+ 2 141.0214 -0.16
142.0292 C6H7ClN2+ 2 142.0292 0.09
144.0209 C6H7ClNO+ 2 144.0211 -1.1
144.9924 C5H4ClNO2+ 1 144.9925 -0.4
145.0508 C7H5N4+ 1 145.0509 -0.5
146.0586 C7H6N4+ 1 146.0587 -0.81
146.0712 C8H8N3+ 1 146.0713 -0.44
147.0664 C7H7N4+ 1 147.0665 -0.77
147.0796 C8H9N3+ 1 147.0791 3.48
148.074 C7H8N4+ 1 148.0743 -2.42
148.0869 C8H10N3+ 1 148.0869 -0.23
150.0664 C7H8N3O+ 2 150.0662 1.14
151.0059 C7H4ClN2+ 1 151.0058 1.24
151.0186 C8H6ClN+ 1 151.0183 1.93
152.0129 C7H5ClN2+ 1 152.0136 -4.32
153.0207 C7H6ClN2+ 1 153.0214 -4.33
154.0164 C9H2N2O+ 2 154.0162 1.4
155.037 C7H8ClN2+ 1 155.0371 -0.47
157.0634 C9H7N3+ 1 157.0634 -0.18
158.0712 C9H8N3+ 1 158.0713 -0.28
159.0791 C9H9N3+ 1 159.0791 -0.24
160.0746 C8H8N4+ 1 160.0743 1.39
160.0877 C9H10N3+ 1 160.0869 4.91
163.0613 C7H7N4O+ 2 163.0614 -1.15
165.0213 C8H6ClN2+ 1 165.0214 -0.44
166.0167 C7H5ClN3+ 1 166.0167 0.11
167.037 C8H8ClN2+ 1 167.0371 -0.19
168.033 C7H7ClN3+ 2 168.0323 4.28
172.0741 C9H8N4+ 1 172.0743 -1.38
173.0821 C9H9N4+ 1 173.0822 -0.19
174.0899 C9H10N4+ 1 174.09 -0.5
175.0977 C9H11N4+ 1 175.0978 -0.93
180.0198 C7H5ClN4+ 1 180.0197 0.69
181.0275 C7H6ClN4+ 1 181.0276 -0.39
182.0471 C8H9ClN3+ 1 182.048 -4.46
191.0924 C9H11N4O+ 1 191.0927 -1.61
192.0316 C9H7ClN3+ 1 192.0323 -3.91
193.0275 C8H6ClN4+ 1 193.0276 -0.21
194.048 C9H9ClN3+ 1 194.048 0.41
207.0431 C9H8ClN4+ 1 207.0432 -0.34
208.0507 C9H9ClN4+ 1 208.051 -1.37
209.0587 C9H10ClN4+ 1 209.0589 -0.67
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
56.0494 78751.5 16
63.0227 29785.4 6
65.0386 80840.6 16
69.0447 69176.9 14
71.0604 57152 11
72.9839 22336.2 4
78.0338 47690.5 9
79.0543 31522.6 6
80.0372 18962.6 3
80.0494 157488.4 32
84.0556 981305.9 202
90.0339 193504.9 39
91.0416 63977.7 13
92.0367 39782.9 8
92.0494 193422 39
93.0448 55567.5 11
93.0572 91491.8 18
95.0604 38331.2 7
96.0443 110631.6 22
96.0553 20403.3 4
97.0631 15424.6 3
98.0712 79424.3 16
98.9996 168222 34
99.0553 108481.6 22
104.0494 108901.1 22
105.0447 605645.3 125
106.0525 57591.2 11
106.0651 506611.4 104
107.0603 439328.9 90
108.0682 124505.7 25
109.0633 70291.3 14
110.0601 37574.8 7
111.9948 31859.6 6
113.0024 53279.2 10
114.0104 168844 34
117.0446 85310.6 17
117.0569 29129 6
118.0398 38702.7 7
118.0525 203926.1 42
119.0478 154558.5 31
119.0603 454524.5 93
120.0556 464092.3 95
120.0686 40480.3 8
121.0401 33063 6
121.0635 32795.3 6
121.0761 57342.2 11
122.0713 116521.4 24
123.0553 130589.6 26
126.0104 815314.2 168
127.0183 244859.7 50
128.0261 405469.1 83
130.0056 30256.8 6
130.0395 37659.1 7
131.0477 71108.3 14
131.0603 453661.3 93
132.0556 296485.8 61
132.0683 141087.1 29
133.0634 689838.5 142
133.076 494963 102
134.0713 427843.7 88
135.0552 94957.1 19
135.0791 191743.2 39
138.0104 55677 11
139.0056 174473.2 36
139.0185 22455.8 4
140.0137 31767.1 6
140.0263 92996.9 19
141.0214 665830.8 137
142.0292 21996.1 4
144.0209 101328.8 20
144.9924 134675.3 27
145.0508 119746.5 24
146.0586 169370 34
146.0712 1090302.3 225
147.0664 1585294 327
147.0796 89123.3 18
148.074 91456.9 18
148.0869 664992.8 137
150.0664 44210.4 9
151.0059 36514.8 7
151.0186 38761.1 8
152.0129 43569 8
153.0207 77076.4 15
154.0164 61876.6 12
155.037 33939.5 7
157.0634 178004.4 36
158.0712 770733.1 159
159.0791 1391791.5 287
160.0746 44859.9 9
160.0877 58382.1 12
163.0613 57800.9 11
165.0213 54718.2 11
166.0167 370244.9 76
167.037 281311.3 58
168.033 21750.2 4
172.0741 28001.8 5
173.0821 2491193.3 514
174.0899 1092049.4 225
175.0977 3317574.7 684
180.0198 241442.2 49
181.0275 470639.6 97
182.0471 23059.9 4
191.0924 253578.6 52
192.0316 26657.7 5
193.0275 37018.9 7
194.048 218540.1 45
207.0431 144935.9 29
208.0507 469430.2 96
209.0587 4838825.6 999
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