ACCESSION: MSBNK-Eawag-EA295613
RECORD_TITLE: Imidacloprid-urea; 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 2956
CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN3O
CH$EXACT_MASS: 211.0512
CH$SMILES: Clc2ncc(CN1CCNC1=O)cc2
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CAS
120868-66-8
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10248201
CH$LINK: COMPTOX
DTXSID1037563
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$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$SPLASH: splash10-004i-4900000000-aebe001ef36a4884ff37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
63.0229 C5H3+ 1 63.0229 -0.9
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 -1.14
70.0287 C3H4NO+ 1 70.0287 -0.72
71.0603 C3H7N2+ 1 71.0604 -0.77
72.9839 C3H2Cl+ 1 72.984 -0.06
78.0338 C5H4N+ 1 78.0338 -0.84
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -0.82
85.0396 C3H5N2O+ 1 85.0396 -0.58
90.0338 C6H4N+ 1 90.0338 -0.62
91.0417 C6H5N+ 1 91.0417 0.21
92.0494 C6H6N+ 1 92.0495 -0.71
93.0572 C6H7N+ 1 93.0573 -0.54
96.0443 C5H6NO+ 1 96.0444 -0.63
98.9995 C5H4Cl+ 1 98.9996 -0.75
99.0552 C4H7N2O+ 1 99.0553 -0.8
101.0151 C5H6Cl+ 1 101.0153 -2.02
104.0495 C7H6N+ 1 104.0495 -0.15
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0651 C7H8N+ 1 106.0651 -0.52
107.0603 C6H7N2+ 1 107.0604 -0.42
109.0521 C6H7NO+ 1 109.0522 -1.24
110.06 C6H8NO+ 2 110.06 -0.55
114.0104 C5H5ClN+ 2 114.0105 -0.91
116.0493 C8H6N+ 1 116.0495 -1.77
118.0524 C7H6N2+ 1 118.0525 -1.61
120.0682 C7H8N2+ 1 120.0682 -0.41
121.0759 C7H9N2+ 1 121.076 -0.78
123.0552 C6H7N2O+ 1 123.0553 -1.05
126.0104 C6H5ClN+ 2 126.0105 -0.66
127.0182 C6H6ClN+ 2 127.0183 -0.7
128.026 C6H7ClN+ 2 128.0262 -0.89
131.0604 C8H7N2+ 1 131.0604 0.12
132.0681 C8H8N2+ 1 132.0682 -0.91
133.0759 C8H9N2+ 1 133.076 -0.94
135.056 C4H10ClN3+ 1 135.0558 1.58
140.0259 C7H7ClN+ 1 140.0262 -2.02
141.0213 C6H6ClN2+ 2 141.0214 -0.65
142.0054 C6H5ClNO+ 1 142.0054 -0.2
142.0291 C6H7ClN2+ 2 142.0292 -1.04
144.021 C6H7ClNO+ 1 144.0211 -0.68
149.0709 C8H9N2O+ 1 149.0709 -0.13
151.0054 C7H4ClN2+ 1 151.0058 -2.2
153.0216 C7H6ClN2+ 1 153.0214 1.49
154.029 C7H7ClN2+ 1 154.0292 -1.61
156.0452 C7H9ClN2+ 1 156.0449 2.13
167.0377 C8H8ClN2+ 1 167.0371 3.7
168.0207 C8H7ClNO+ 1 168.0211 -2.13
169.0169 C7H6ClN2O+ 1 169.0163 3.57
169.0531 C8H10ClN2+ 1 169.0527 2.12
176.0816 C9H10N3O+ 1 176.0818 -1.3
177.0895 C9H11N3O+ 1 177.0897 -0.87
194.0477 C9H9ClN3+ 1 194.048 -1.24
195.0322 C9H8ClN2O+ 1 195.032 1.14
212.0581 C9H11ClN3O+ 1 212.0585 -1.96
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
56.0494 468725.4 43
63.0229 65103.1 5
65.0385 807947.5 74
67.0542 32099.2 2
70.0287 496600.4 45
71.0603 156737.3 14
72.9839 79173.4 7
78.0338 266399.4 24
79.0542 107514.3 9
80.0494 164544.9 15
85.0396 144959.3 13
90.0338 1258954 115
91.0417 255713.7 23
92.0494 1947226.2 179
93.0572 1627192.4 149
96.0443 798233.3 73
98.9995 999853.9 91
99.0552 4416938.9 406
101.0151 102597.4 9
104.0495 61068.9 5
105.0446 50258.5 4
106.0651 247286.6 22
107.0603 378526 34
109.0521 176849.8 16
110.06 539946.6 49
114.0104 2681394.3 246
116.0493 61614.1 5
118.0524 146516.7 13
120.0682 130233 11
121.0759 43326.5 3
123.0552 184486.8 16
126.0104 9566909.7 879
127.0182 2160111.6 198
128.026 10860969.5 999
131.0604 73506 6
132.0681 115370.1 10
133.0759 403432.2 37
135.056 28305.4 2
140.0259 34729.5 3
141.0213 375763 34
142.0054 202466.3 18
142.0291 168961.6 15
144.021 500834 46
149.0709 28037.4 2
151.0054 79955.2 7
153.0216 68340.3 6
154.029 75202.2 6
156.0452 24230.6 2
167.0377 28060.7 2
168.0207 23391.3 2
169.0169 46253.4 4
169.0531 50029.5 4
176.0816 138732.8 12
177.0895 32664.8 3
194.0477 161593 14
195.0322 44178.5 4
212.0581 125884.5 11
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