ACCESSION: MSBNK-Eawag-EA270911
RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-0940000000-d31a41c33a42ac1fb4a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0683 C3H8N2+ 1 72.0682 1.11
84.0556 C3H6N3+ 1 84.0556 -0.28
90.0338 C6H4N+ 1 90.0338 -0.17
92.0494 C6H6N+ 1 92.0495 -0.28
93.0575 C6H7N+ 1 93.0573 2.25
97.0634 C4H7N3+ 1 97.0634 -0.3
98.0712 C4H8N3+ 1 98.0713 -0.75
99.0553 C4H7N2O+ 1 99.0553 -0.4
99.0664 C3H7N4+ 1 99.0665 -0.94
105.0445 C6H5N2+ 1 105.0447 -1.95
106.065 C7H8N+ 1 106.0651 -1
107.0603 C6H7N2+ 1 107.0604 -0.98
110.0596 C6H8NO+ 1 110.06 -4.09
113.0028 C5H4ClN+ 1 113.0027 0.72
114.0105 C5H5ClN+ 2 114.0105 0.23
119.0478 C6H5N3+ 1 119.0478 -0.32
119.0601 C7H7N2+ 1 119.0604 -2.05
120.0556 C6H6N3+ 1 120.0556 -0.45
122.071 C6H8N3+ 1 122.0713 -2.16
126.0105 C6H5ClN+ 2 126.0105 -0.34
127.0183 C6H6ClN+ 2 127.0183 -0.46
128.0261 C6H7ClN+ 2 128.0262 -0.42
131.0603 C8H7N2+ 1 131.0604 -0.57
132.0557 C7H6N3+ 1 132.0556 0.81
132.0683 C8H8N2+ 1 132.0682 0.38
133.0633 C7H7N3+ 1 133.0634 -1.49
133.076 C8H9N2+ 1 133.076 -0.26
134.0712 C7H8N3+ 1 134.0713 -0.18
139.0058 C6H4ClN2+ 2 139.0058 -0.02
140.0135 C6H5ClN2+ 2 140.0136 -0.84
140.0263 C7H7ClN+ 1 140.0262 0.76
141.0213 C6H6ClN2+ 2 141.0214 -0.44
144.0211 C6H7ClNO+ 2 144.0211 0.5
144.9925 C5H4ClNO2+ 1 144.9925 -0.05
146.0587 C7H6N4+ 1 146.0587 -0.19
146.0712 C8H8N3+ 1 146.0713 -0.23
147.0665 C7H7N4+ 1 147.0665 -0.49
147.0788 C8H9N3+ 1 147.0791 -1.83
148.0869 C8H10N3+ 1 148.0869 -0.36
151.0183 C8H6ClN+ 1 151.0183 -0.19
152.0137 C7H5ClN2+ 1 152.0136 0.54
153.0213 C7H6ClN2+ 1 153.0214 -0.47
154.0167 C6H5ClN3+ 2 154.0167 0.06
155.0368 C7H8ClN2+ 1 155.0371 -1.37
158.0711 C9H8N3+ 1 158.0713 -0.97
159.0666 C8H7N4+ 1 159.0665 0.74
159.079 C9H9N3+ 1 159.0791 -0.43
160.087 C9H10N3+ 1 160.0869 0.48
166.0165 C7H5ClN3+ 1 166.0167 -0.97
166.029 C8H7ClN2+ 1 166.0292 -1.31
167.0005 C7H4ClN2O+ 1 167.0007 -1.06
167.0245 C7H6ClN3+ 1 167.0245 0.02
167.037 C8H8ClN2+ 1 167.0371 -0.31
168.032 C7H7ClN3+ 1 168.0323 -1.61
168.0443 C8H9ClN2+ 1 168.0449 -3.32
169.052 C8H10ClN2+ 1 169.0527 -3.98
173.0821 C9H9N4+ 1 173.0822 -0.3
174.09 C9H10N4+ 1 174.09 -0.22
175.0977 C9H11N4+ 1 175.0978 -0.42
176.0821 C9H10N3O+ 1 176.0818 1.2
180.0324 C8H7ClN3+ 1 180.0323 0.33
181.0275 C7H6ClN4+ 1 181.0276 -0.33
181.0397 C8H8ClN3+ 1 181.0401 -2.52
191.0932 C9H11N4O+ 1 191.0927 2.16
192.0322 C9H7ClN3+ 1 192.0323 -0.42
193.0399 C9H8ClN3+ 1 193.0401 -1.28
194.0479 C9H9ClN3+ 1 194.048 -0.32
195.0321 C9H8ClN2O+ 1 195.032 0.73
195.0433 C8H8ClN4+ 1 195.0432 0.56
209.0588 C9H10ClN4+ 1 209.0589 -0.43
210.0665 C9H11ClN4+ 1 210.0667 -0.93
212.0583 C9H11ClN3O+ 1 212.0585 -0.92
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
56.0495 106986.5 7
71.0603 64665 4
72.0683 21484.9 1
84.0556 1380083.6 102
90.0338 17847.3 1
92.0494 19293.1 1
93.0575 21408.9 1
97.0634 92634.2 6
98.0712 137723.8 10
99.0553 234139.4 17
99.0664 17006.5 1
105.0445 17559.3 1
106.065 37937.6 2
107.0603 40962 3
110.0596 17678.7 1
113.0028 26581.8 1
114.0105 70643.8 5
119.0478 23459.4 1
119.0601 45497.6 3
120.0556 14929.7 1
122.071 16283.1 1
126.0105 1029847.1 76
127.0183 93045.5 6
128.0261 1310407.3 97
131.0603 34430.9 2
132.0557 34369 2
132.0683 17859.7 1
133.0633 85684.3 6
133.076 226958.1 16
134.0712 78079.8 5
139.0058 52350 3
140.0135 16277.7 1
140.0263 25757 1
141.0213 271465.6 20
144.0211 31612.3 2
144.9925 41270.6 3
146.0587 183541.7 13
146.0712 651012.9 48
147.0665 494847.1 36
147.0788 34199.1 2
148.0869 200956.8 14
151.0183 137169.5 10
152.0137 30662.3 2
153.0213 62015.1 4
154.0167 24164.3 1
155.0368 23065.5 1
158.0711 221324.4 16
159.0666 51971.6 3
159.079 175635 13
160.087 31982.7 2
166.0165 15860.1 1
166.029 14019.6 1
167.0005 17839.9 1
167.0245 78319.2 5
167.037 285741.3 21
168.032 38686.7 2
168.0443 14409.7 1
169.052 13465.4 1
173.0821 666514.7 49
174.09 1662908.5 123
175.0977 13424472.3 999
176.0821 38211.1 2
180.0324 74538.8 5
181.0275 319566.6 23
181.0397 31357 2
191.0932 28097.2 2
192.0322 16147.2 1
193.0399 95274.1 7
194.0479 185794.8 13
195.0321 18690.6 1
195.0433 49653.1 3
209.0588 10289931.6 765
210.0665 131272.6 9
212.0583 132251.5 9
//