ACCESSION: MSBNK-Eawag-EA270913
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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 15000
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-d43392a7665ebb711bce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.53
63.0229 C5H3+ 1 63.0229 -0.42
65.0385 C5H5+ 1 65.0386 -1.18
69.0447 C3H5N2+ 1 69.0447 -0.94
71.0603 C3H7N2+ 1 71.0604 -1.19
72.984 C3H2Cl+ 1 72.984 0.35
78.0337 C5H4N+ 1 78.0338 -1.22
79.0541 C6H7+ 1 79.0542 -1.48
80.0369 C4H4N2+ 1 80.0369 -0.24
80.0494 C5H6N+ 1 80.0495 -1.07
84.0556 C3H6N3+ 1 84.0556 -0.64
85.0392 C3H5N2O+ 1 85.0396 -4.69
90.0337 C6H4N+ 1 90.0338 -0.84
91.0415 C6H5N+ 1 91.0417 -1.65
92.0369 C5H4N2+ 1 92.0369 -0.43
92.0494 C6H6N+ 1 92.0495 -1.15
93.0446 C5H5N2+ 1 93.0447 -1.23
93.0572 C6H7N+ 1 93.0573 -0.97
95.0603 C5H7N2+ 1 95.0604 -0.57
96.0443 C5H6NO+ 1 96.0444 -1.04
96.0557 C4H6N3+ 1 96.0556 0.48
97.0635 C4H7N3+ 1 97.0634 0.84
98.0713 C4H8N3+ 1 98.0713 -0.14
98.9995 C5H4Cl+ 1 98.9996 -0.85
99.0552 C4H7N2O+ 1 99.0553 -0.5
102.0429 ClH9N3O+ 1 102.0429 0.63
104.0494 C7H6N+ 1 104.0495 -0.73
105.0447 C6H5N2+ 1 105.0447 -0.61
106.0524 C6H6N2+ 1 106.0525 -1.22
106.0651 C7H8N+ 1 106.0651 -0.43
107.0603 C6H7N2+ 1 107.0604 -0.51
108.0682 C6H8N2+ 1 108.0682 -0.27
109.0634 C5H7N3+ 1 109.0634 -0.54
110.0601 C6H8NO+ 2 110.06 0.36
111.995 C5H3ClN+ 1 111.9949 1.49
113.0026 C5H4ClN+ 2 113.0027 -0.69
114.0104 C5H5ClN+ 2 114.0105 -0.82
117.0446 C7H5N2+ 1 117.0447 -1.06
117.0572 C8H7N+ 1 117.0573 -0.86
118.04 C6H4N3+ 1 118.04 -0.03
118.0524 C7H6N2+ 1 118.0525 -0.93
119.0477 C6H5N3+ 1 119.0478 -0.41
119.0603 C7H7N2+ 1 119.0604 -0.63
120.0556 C6H6N3+ 1 120.0556 -0.53
120.0681 C7H8N2+ 1 120.0682 -0.83
121.0395 C6H5N2O+ 1 121.0396 -1.48
121.0632 C6H7N3+ 1 121.0634 -1.81
121.0761 C7H9N2+ 1 121.076 0.87
122.0712 C6H8N3+ 1 122.0713 -0.36
123.0552 C6H7N2O+ 2 123.0553 -0.81
126.0105 C6H5ClN+ 2 126.0105 -0.42
127.0183 C6H6ClN+ 2 127.0183 -0.54
128.0262 C6H7ClN+ 2 128.0262 -0.03
128.9976 C5H4ClNO+ 2 128.9976 -0.02
130.0053 C5H5ClNO+ 2 130.0054 -1.14
130.0401 C7H4N3+ 1 130.04 0.82
131.0477 C7H5N3+ 1 131.0478 -0.68
131.0603 C8H7N2+ 1 131.0604 -0.87
132.0556 C7H6N3+ 1 132.0556 -0.33
132.0681 C8H8N2+ 1 132.0682 -0.6
133.0634 C7H7N3+ 1 133.0634 -0.67
133.076 C8H9N2+ 1 133.076 -0.56
134.0712 C7H8N3+ 1 134.0713 -0.55
134.0836 C8H10N2+ 1 134.0838 -1.56
135.0551 C7H7N2O+ 2 135.0553 -1.03
135.079 C7H9N3+ 1 135.0791 -0.73
138.0104 C7H5ClN+ 1 138.0105 -0.6
139.0057 C6H4ClN2+ 2 139.0058 -0.38
139.0178 C7H6ClN+ 1 139.0183 -4.09
140.0136 C6H5ClN2+ 2 140.0136 -0.05
140.026 C7H7ClN+ 1 140.0262 -1.09
141.0214 C6H6ClN2+ 2 141.0214 -0.37
142.0291 C6H7ClN2+ 2 142.0292 -0.9
144.021 C6H7ClNO+ 2 144.0211 -0.4
144.9924 C5H4ClNO2+ 1 144.9925 -0.67
145.0507 C7H5N4+ 1 145.0509 -0.98
146.0587 C7H6N4+ 1 146.0587 -0.05
146.0711 C8H8N3+ 1 146.0713 -0.85
147.0664 C7H7N4+ 1 147.0665 -0.77
147.0788 C8H9N3+ 1 147.0791 -1.69
148.0741 C7H8N4+ 1 148.0743 -1.47
148.0868 C8H10N3+ 1 148.0869 -1.04
150.0661 C7H8N3O+ 2 150.0662 -0.85
151.0057 C7H4ClN2+ 1 151.0058 -0.68
151.0183 C8H6ClN+ 1 151.0183 -0.19
152.0135 C7H5ClN2+ 1 152.0136 -0.77
153.0213 C7H6ClN2+ 1 153.0214 -0.41
154.0165 C6H5ClN3+ 2 154.0167 -0.92
155.0372 C7H8ClN2+ 1 155.0371 0.69
157.0633 C9H7N3+ 1 157.0634 -0.69
158.0712 C9H8N3+ 1 158.0713 -0.59
159.067 C8H7N4+ 1 159.0665 2.94
159.079 C9H9N3+ 1 159.0791 -0.68
160.0744 C8H8N4+ 1 160.0743 0.14
160.0867 C9H10N3+ 1 160.0869 -1.21
163.0613 C7H7N4O+ 2 163.0614 -1.03
165.0212 C8H6ClN2+ 1 165.0214 -1.23
166.0165 C7H5ClN3+ 1 166.0167 -0.97
167.037 C8H8ClN2+ 1 167.0371 -0.55
168.0328 C7H7ClN3+ 1 168.0323 2.91
172.0744 C9H8N4+ 1 172.0743 0.3
173.082 C9H9N4+ 1 173.0822 -0.82
174.0899 C9H10N4+ 1 174.09 -0.62
175.0977 C9H11N4+ 1 175.0978 -0.93
180.0196 C7H5ClN4+ 1 180.0197 -0.7
180.0321 C8H7ClN3+ 1 180.0323 -1.34
181.0274 C7H6ClN4+ 1 181.0276 -0.55
182.0477 C8H9ClN3+ 1 182.048 -1.6
191.0926 C9H11N4O+ 1 191.0927 -0.61
193.028 C8H6ClN4+ 1 193.0276 2.07
194.0477 C9H9ClN3+ 1 194.048 -1.09
195.0435 C8H8ClN4+ 1 195.0432 1.33
207.0433 C9H8ClN4+ 1 207.0432 0.38
208.051 C9H9ClN4+ 1 208.051 -0.36
209.0587 C9H10ClN4+ 1 209.0589 -0.91
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
56.0494 50788.1 13
63.0229 17701 4
65.0385 50446 13
69.0447 60128.4 15
71.0603 47365.1 12
72.984 19946.5 5
78.0337 41766.9 10
79.0541 33765.4 8
80.0369 17567.6 4
80.0494 119943.6 31
84.0556 706716.9 184
85.0392 9223.2 2
90.0337 139069.1 36
91.0415 43773.1 11
92.0369 29783.2 7
92.0494 122106.4 31
93.0446 28103.2 7
93.0572 80684.5 21
95.0603 26115.8 6
96.0443 73269.6 19
96.0557 31144.7 8
97.0635 10519.2 2
98.0713 32880.8 8
98.9995 145854.6 38
99.0552 65379.7 17
102.0429 8725.5 2
104.0494 71062.4 18
105.0447 434484.4 113
106.0524 53911 14
106.0651 364303.3 95
107.0603 332600.6 86
108.0682 80623.9 21
109.0634 46674.3 12
110.0601 36876.6 9
111.995 17190.1 4
113.0026 38034 9
114.0104 99208.1 25
117.0446 42079.8 10
117.0572 12270.1 3
118.04 26529.6 6
118.0524 150455 39
119.0477 103416.7 27
119.0603 329572.4 86
120.0556 354009.5 92
120.0681 35628.9 9
121.0395 35067.1 9
121.0632 20447.5 5
121.0761 36772.3 9
122.0712 70391.4 18
123.0552 98871.7 25
126.0105 650676.1 169
127.0183 180675.4 47
128.0262 267626.5 69
128.9976 13245 3
130.0053 12273 3
130.0401 27401.3 7
131.0477 72148.7 18
131.0603 322119 84
132.0556 220496.8 57
132.0681 108226.6 28
133.0634 530690.4 138
133.076 361187.6 94
134.0712 348966.8 91
134.0836 28357.6 7
135.0551 54272.2 14
135.079 148455.3 38
138.0104 53144.3 13
139.0057 152002.6 39
139.0178 12915.6 3
140.0136 22066.7 5
140.026 64940.9 16
141.0214 480214.1 125
142.0291 19278.8 5
144.021 107770.5 28
144.9924 98849.7 25
145.0507 114895.8 29
146.0587 100567 26
146.0711 856429.8 223
147.0664 1257884.7 328
147.0788 97901 25
148.0741 59226.4 15
148.0868 535387.7 139
150.0661 18444.6 4
151.0057 19678.4 5
151.0183 31885.7 8
152.0135 30798.4 8
153.0213 63069.4 16
154.0165 29233.3 7
155.0372 40459.5 10
157.0633 154548.8 40
158.0712 546490 142
159.067 64811.4 16
159.079 1056868.2 275
160.0744 33980.7 8
160.0867 32322.9 8
163.0613 46135.6 12
165.0212 33344.7 8
166.0165 245069.6 63
167.037 238343 62
168.0328 18170.3 4
172.0744 29519.1 7
173.082 1922061.9 501
174.0899 909961.1 237
175.0977 2663530.2 695
180.0196 169839.5 44
180.0321 69153.7 18
181.0274 369413.2 96
182.0477 20803 5
191.0926 227483.1 59
193.028 12177.3 3
194.0477 166361 43
195.0435 10048.9 2
207.0433 119700.2 31
208.051 346366.2 90
209.0587 3826045.4 999
//