ACCESSION: MSBNK-Eawag-EA270905
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-056r-0940000000-2e31ccf620f9ca9f14ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.81
71.0603 C3H7N2+ 1 71.0604 -1.47
72.0683 C3H8N2+ 1 72.0682 0.7
84.0556 C3H6N3+ 1 84.0556 -0.28
90.0337 C6H4N+ 1 90.0338 -1.84
92.0492 C6H6N+ 1 92.0495 -2.67
93.0574 C6H7N+ 1 93.0573 0.96
97.0634 C4H7N3+ 1 97.0634 -0.71
98.0712 C4H8N3+ 1 98.0713 -0.34
99.0552 C4H7N2O+ 1 99.0553 -0.5
99.0664 C3H7N4+ 1 99.0665 -1.64
105.045 C6H5N2+ 1 105.0447 3
106.0651 C7H8N+ 1 106.0651 -0.34
107.0604 C6H7N2+ 1 107.0604 -0.04
110.0604 C6H8NO+ 2 110.06 3.18
113.0031 C5H4ClN+ 1 113.0027 3.64
114.0105 C5H5ClN+ 2 114.0105 0.15
119.0604 C7H7N2+ 1 119.0604 0.3
120.0551 C6H6N3+ 1 120.0556 -4.03
126.0105 C6H5ClN+ 2 126.0105 -0.18
127.0184 C6H6ClN+ 2 127.0183 0.49
128.0261 C6H7ClN+ 2 128.0262 -0.26
131.0603 C8H7N2+ 1 131.0604 -0.34
132.0559 C7H6N3+ 1 132.0556 1.94
132.0684 C8H8N2+ 1 132.0682 1.59
133.0634 C7H7N3+ 1 133.0634 -0.74
133.076 C8H9N2+ 1 133.076 -0.49
134.071 C7H8N3+ 1 134.0713 -1.82
139.0056 C6H4ClN2+ 2 139.0058 -0.95
141.0214 C6H6ClN2+ 2 141.0214 -0.16
144.0206 C9H4O2+ 2 144.0206 0.06
144.9923 C5H4ClNO2+ 1 144.9925 -1.29
146.0586 C7H6N4+ 1 146.0587 -0.6
146.0712 C8H8N3+ 1 146.0713 -0.64
147.0665 C7H7N4+ 1 147.0665 -0.49
147.0796 C8H9N3+ 1 147.0791 3.48
148.0868 C8H10N3+ 1 148.0869 -0.63
151.0182 C8H6ClN+ 1 151.0183 -0.78
152.0135 C7H5ClN2+ 1 152.0136 -0.38
153.0214 C7H6ClN2+ 1 153.0214 -0.21
155.0376 C7H8ClN2+ 1 155.0371 3.47
158.0712 C9H8N3+ 1 158.0713 -0.47
159.0661 C8H7N4+ 1 159.0665 -2.66
159.0789 C9H9N3+ 1 159.0791 -0.93
160.0866 C9H10N3+ 1 160.0869 -1.96
166.0292 C8H7ClN2+ 1 166.0292 0.08
167.0238 C7H6ClN3+ 1 167.0245 -3.99
167.037 C8H8ClN2+ 1 167.0371 -0.37
168.0317 C7H7ClN3+ 1 168.0323 -3.4
173.0822 C9H9N4+ 1 173.0822 0.1
174.0899 C9H10N4+ 1 174.09 -0.45
175.0977 C9H11N4+ 1 175.0978 -0.82
176.0821 C9H10N3O+ 1 176.0818 1.2
180.0326 C8H7ClN3+ 1 180.0323 1.71
181.0275 C7H6ClN4+ 1 181.0276 -0.22
191.0925 C9H11N4O+ 1 191.0927 -1.35
192.0325 C9H7ClN3+ 1 192.0323 1.29
193.04 C9H8ClN3+ 1 193.0401 -0.71
194.0478 C9H9ClN3+ 1 194.048 -0.99
209.0587 C9H10ClN4+ 1 209.0589 -0.67
210.0671 C9H11ClN4+ 1 210.0667 2.21
212.0584 C9H11ClN3O+ 1 212.0585 -0.45
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
56.0494 120770.9 7
71.0603 65695.6 4
72.0683 29832.9 1
84.0556 1665769.9 109
90.0337 28345.4 1
92.0492 32249.7 2
93.0574 26322.7 1
97.0634 127743.1 8
98.0712 167525.8 10
99.0552 338655.5 22
99.0664 25112.8 1
105.045 25451.2 1
106.0651 49720.2 3
107.0604 62760 4
110.0604 20437.5 1
113.0031 30179 1
114.0105 85900.2 5
119.0604 58329.4 3
120.0551 25285.7 1
126.0105 1167159.1 76
127.0184 90623.2 5
128.0261 1573310.6 103
131.0603 59040.9 3
132.0559 37734.3 2
132.0684 24584.6 1
133.0634 134201 8
133.076 302224.3 19
134.071 115011.6 7
139.0056 72232.1 4
141.0214 295380.6 19
144.0206 18640.7 1
144.9923 27489 1
146.0586 214517 14
146.0712 716970.8 46
147.0665 622150.8 40
147.0796 39073.6 2
148.0868 216857.6 14
151.0182 164180 10
152.0135 34690.1 2
153.0214 59048.9 3
155.0376 36352.8 2
158.0712 262474 17
159.0661 89846.7 5
159.0789 217634.7 14
160.0866 25595.3 1
166.0292 40924.2 2
167.0238 70435.9 4
167.037 343317.2 22
168.0317 43227.9 2
173.0822 875668.6 57
174.0899 1818264.7 119
175.0977 15255695 999
176.0821 71099.5 4
180.0326 83519.8 5
181.0275 362151.1 23
191.0925 45987.9 3
192.0325 23020.4 1
193.04 132815 8
194.0478 233691.2 15
209.0587 11931293.2 781
210.0671 158246.3 10
212.0584 163142.1 10
//