ACCESSION: MSBNK-Eawag-EA270912
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-056r-0930000000-76a0dadfda8f1dfc8927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
65.0386 C5H5+ 1 65.0386 0.51
69.0446 C3H5N2+ 1 69.0447 -2.24
71.0603 C3H7N2+ 1 71.0604 -0.49
72.068 C3H8N2+ 1 72.0682 -2.08
78.0338 C5H4N+ 1 78.0338 -0.71
79.054 C6H7+ 1 79.0542 -3.25
80.0494 C5H6N+ 1 80.0495 -1.19
84.0556 C3H6N3+ 1 84.0556 -0.64
90.0337 C6H4N+ 1 90.0338 -1.28
91.0415 C6H5N+ 1 91.0417 -1.32
92.0494 C6H6N+ 1 92.0495 -1.26
93.0573 C6H7N+ 1 93.0573 -0.11
96.0443 C5H6NO+ 1 96.0444 -1.36
97.0635 C4H7N3+ 1 97.0634 0.32
98.0712 C4H8N3+ 1 98.0713 -1.16
98.9996 C5H4Cl+ 1 98.9996 -0.45
99.0552 C4H7N2O+ 1 99.0553 -0.5
102.0427 ClH9N3O+ 2 102.0429 -1.14
104.0493 C7H6N+ 1 104.0495 -1.98
105.0447 C6H5N2+ 1 105.0447 -0.33
106.0525 C6H6N2+ 1 106.0525 -0.37
106.0651 C7H8N+ 1 106.0651 -0.43
107.0603 C6H7N2+ 1 107.0604 -0.7
108.068 C6H8N2+ 1 108.0682 -2.13
109.0638 C5H7N3+ 1 109.0634 2.85
110.0597 C6H8NO+ 1 110.06 -3.46
113.0027 C5H4ClN+ 2 113.0027 -0.07
114.0104 C5H5ClN+ 2 114.0105 -1.08
117.0447 C7H5N2+ 1 117.0447 -0.55
117.0576 C8H7N+ 1 117.0573 2.39
118.0525 C7H6N2+ 1 118.0525 -0.59
119.0477 C6H5N3+ 1 119.0478 -0.66
119.0603 C7H7N2+ 1 119.0604 -0.54
120.0555 C6H6N3+ 1 120.0556 -0.95
120.0681 C7H8N2+ 1 120.0682 -0.58
121.0633 C6H7N3+ 1 121.0634 -1.06
122.0714 C6H8N3+ 1 122.0713 0.95
123.0552 C6H7N2O+ 2 123.0553 -0.81
126.0104 C6H5ClN+ 2 126.0105 -0.5
127.0183 C6H6ClN+ 2 127.0183 -0.07
128.0261 C6H7ClN+ 2 128.0262 -0.42
128.9977 C5H4ClNO+ 2 128.9976 0.91
131.0476 C7H5N3+ 1 131.0478 -1.82
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0555 C7H6N3+ 1 132.0556 -0.71
132.068 C8H8N2+ 1 132.0682 -1.74
133.0634 C7H7N3+ 1 133.0634 -0.52
133.076 C8H9N2+ 1 133.076 -0.56
134.0712 C7H8N3+ 1 134.0713 -0.33
134.0836 C8H10N2+ 1 134.0838 -1.94
135.0553 C7H7N2O+ 2 135.0553 -0.22
135.079 C7H9N3+ 1 135.0791 -0.66
138.0101 C7H5ClN+ 1 138.0105 -2.92
139.0057 C6H4ClN2+ 2 139.0058 -0.23
139.0184 C7H6ClN+ 1 139.0183 0.66
140.0136 C6H5ClN2+ 2 140.0136 0.45
140.026 C7H7ClN+ 1 140.0262 -1.02
141.0213 C6H6ClN2+ 2 141.0214 -0.51
142.0055 C6H5ClNO+ 2 142.0054 0.51
142.0294 C6H7ClN2+ 2 142.0292 1.29
144.021 C6H7ClNO+ 2 144.0211 -0.75
144.9924 C5H4ClNO2+ 1 144.9925 -0.88
145.0507 C7H5N4+ 1 145.0509 -1.12
146.0587 C7H6N4+ 1 146.0587 -0.33
146.0712 C8H8N3+ 1 146.0713 -0.5
147.0664 C7H7N4+ 1 147.0665 -0.77
147.0788 C8H9N3+ 1 147.0791 -1.96
148.0743 C7H8N4+ 1 148.0743 -0.05
148.0868 C8H10N3+ 1 148.0869 -0.9
150.0659 C7H8N3O+ 1 150.0662 -1.79
151.0061 C7H4ClN2+ 1 151.0058 2.57
151.0184 C8H6ClN+ 1 151.0183 0.28
152.0133 C7H5ClN2+ 1 152.0136 -2.09
153.0214 C7H6ClN2+ 1 153.0214 -0.21
154.0165 C6H5ClN3+ 2 154.0167 -1.11
155.0367 C7H8ClN2+ 1 155.0371 -2.01
157.0635 C9H7N3+ 1 157.0634 0.26
158.0711 C9H8N3+ 1 158.0713 -0.78
159.0667 C8H7N4+ 1 159.0665 1.3
159.079 C9H9N3+ 1 159.0791 -0.68
160.0745 C8H8N4+ 1 160.0743 0.64
160.0868 C9H10N3+ 1 160.0869 -0.52
165.0211 C8H6ClN2+ 1 165.0214 -1.83
166.0165 C7H5ClN3+ 1 166.0167 -0.85
167.0003 C7H4ClN2O+ 1 167.0007 -2.32
167.037 C8H8ClN2+ 1 167.0371 -0.43
168.0322 C7H7ClN3+ 1 168.0323 -0.36
173.0821 C9H9N4+ 1 173.0822 -0.65
174.0899 C9H10N4+ 1 174.09 -0.62
175.0977 C9H11N4+ 1 175.0978 -0.7
176.0819 C9H10N3O+ 1 176.0818 0.41
180.0198 C7H5ClN4+ 1 180.0197 0.42
180.032 C8H7ClN3+ 1 180.0323 -1.4
181.0274 C7H6ClN4+ 1 181.0276 -0.61
182.0479 C8H9ClN3+ 1 182.048 -0.23
191.0926 C9H11N4O+ 1 191.0927 -0.51
192.0318 C9H7ClN3+ 1 192.0323 -2.56
193.04 C9H8ClN3+ 1 193.0401 -0.71
194.0479 C9H9ClN3+ 1 194.048 -0.32
195.0435 C8H8ClN4+ 1 195.0432 1.43
207.0432 C9H8ClN4+ 1 207.0432 -0.15
208.051 C9H9ClN4+ 1 208.051 -0.22
209.0588 C9H10ClN4+ 1 209.0589 -0.43
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
56.0494 96440.6 12
65.0386 18364.8 2
69.0446 25482.2 3
71.0603 50554.3 6
72.068 12268.4 1
78.0338 17832.4 2
79.054 10114.4 1
80.0494 36774.1 4
84.0556 1062589.7 136
90.0337 76015.6 9
91.0415 12216.4 1
92.0494 84902.4 10
93.0573 55958.4 7
96.0443 16384.1 2
97.0635 42229.5 5
98.0712 78681.7 10
98.9996 49844.1 6
99.0552 152535.3 19
102.0427 9642.6 1
104.0493 24448.2 3
105.0447 142877.5 18
106.0525 21157.6 2
106.0651 197197.4 25
107.0603 191554.1 24
108.068 47969.8 6
109.0638 12952.6 1
110.0597 24972.7 3
113.0027 31159.1 4
114.0104 97186.4 12
117.0447 15402.4 1
117.0576 17128.1 2
118.0525 36282.4 4
119.0477 65977.6 8
119.0603 197883.2 25
120.0555 117735.8 15
120.0681 16129.3 2
121.0633 21372.7 2
122.0714 40336.7 5
123.0552 35694.7 4
126.0104 962970.3 123
127.0183 142513.3 18
128.0261 756093.7 97
128.9977 12703.3 1
131.0476 26884.7 3
131.0603 140071.8 18
132.0555 132837 17
132.068 58333.5 7
133.0634 378059.4 48
133.076 429060.1 55
134.0712 314366 40
134.0836 28801.3 3
135.0553 14698.3 1
135.079 67173.8 8
138.0101 19314.2 2
139.0057 85200.5 10
139.0184 14978.6 1
140.0136 29262.6 3
140.026 37823.8 4
141.0213 417056.5 53
142.0055 18826.5 2
142.0294 19265.3 2
144.021 50238.7 6
144.9924 72244.2 9
145.0507 25112.4 3
146.0587 211110 27
146.0712 927952.6 119
147.0664 1149450.4 147
147.0788 66544.3 8
148.0743 38410.1 4
148.0868 485468.1 62
150.0659 19389.4 2
151.0061 17589.8 2
151.0184 56370.2 7
152.0133 42683 5
153.0214 59163 7
154.0165 31838.3 4
155.0367 44220.8 5
157.0635 52738.5 6
158.0711 559433 72
159.0667 100533.3 12
159.079 750453.1 96
160.0745 22632.5 2
160.0868 42430.2 5
165.0211 32476.6 4
166.0165 107156.4 13
167.0003 19296.9 2
167.037 322813 41
168.0322 16960.6 2
173.0821 1454787.8 187
174.0899 1249473.7 160
175.0977 7747661.5 997
176.0819 22828.1 2
180.0198 36694.6 4
180.032 94717.2 12
181.0274 451246.4 58
182.0479 25873.5 3
191.0926 171248.8 22
192.0318 26608.4 3
193.04 42237.4 5
194.0479 209670.7 26
195.0435 26460.6 3
207.0432 41810.2 5
208.051 170185.5 21
209.0588 7759471 999
//