ACCESSION: MSBNK-Athens_Univ-AU259104
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2591
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$EXACT_MASS: 211.0512396
CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1
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: CHEBI
83544
CH$LINK: PUBCHEM
CID:15390532
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10248201
CH$LINK: COMPTOX
DTXSID1037563
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.689 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 212.0577
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004i-0900000000-d169b0a06a02920841cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0102 C8H2O+ 3 114.01 1.61
116.0499 C8H6N+ 1 116.0495 3.29
117.0451 C7H5N2+ 2 117.0447 3.19
117.0586 C8H7N+ 1 117.0573 11.49
118.0509 C7H6N2+ 1 118.0525 -13.64
119.0589 C7H7N2+ 1 119.0604 -12.37
120.0666 C7H8N2+ 1 120.0682 -13.31
121.0754 C7H9N2+ 1 121.076 -5.03
123.054 C6H7N2O+ 2 123.0553 -10.46
126.0094 C6H5ClN+ 3 126.0105 -8.78
127.0169 C6H6ClN+ 3 127.0183 -11.18
128.0063 C6H5[37]ClN+ 1 128.0081 -13.79
128.0249 C6H7ClN+ 3 128.0262 -9.7
129.0139 C6H6[37]ClN+ 1 129.0159 -15.93
129.0281 C5[13]CH7ClN+ 1 129.0301 -15.05
130.022 C6H7[37]ClN+ 1 130.0238 -13.37
131.0254 C6H8ClO+ 3 131.0258 -2.94
131.0584 C8H7N2+ 1 131.0604 -14.99
132.0663 C8H8N2+ 1 132.0682 -14.64
133.075 C8H9N2+ 1 133.076 -7.71
134.0451 C7H6N2O+ 2 134.0475 -17.74
134.0788 C7[13]CH9N2+ 1 134.0799 -8.17
135.0539 C7H7N2O+ 2 135.0553 -10.13
139.0029 C9HNO+ 2 139.0053 -16.86
140.0244 C8H2N3+ 2 140.0243 0.81
141.02 C6H6ClN2+ 2 141.0214 -10
142.0033 C6H5ClNO+ 2 142.0054 -14.81
142.0268 C9H4NO+ 2 142.0287 -13.71
143.0171 C6H6[37]ClN2+ 1 143.019 -13.59
144.0012 C6H5[37]ClNO+ 1 144.003 -12.55
144.0197 C6H7ClNO+ 2 144.0211 -9.28
146.0168 C6H7[37]ClNO+ 1 146.0187 -12.88
147.0535 C8H7N2O+ 2 147.0553 -11.95
148.0833 C8H10N3+ 1 148.0869 -24.51
149.0716 C8H9N2O+ 1 149.0709 4.46
151.0039 C7H4ClN2+ 1 151.0058 -12.02
152.0121 C7H5ClN2+ 1 152.0136 -9.5
153.0011 C7H4[37]ClN2+ 1 153.0034 -14.89
153.0188 C7H6ClN2+ 1 153.0214 -17.11
154.008 C7H5ClNO+ 1 154.0054 16.68
154.0277 C7H7ClN2+ 1 154.0292 -9.95
155.0163 C7H6[37]ClN2+ 1 155.019 -17.13
155.0353 C7H8ClN2+ 1 155.0371 -11.32
156.026 C7H7[37]ClN2+ 1 156.0268 -5.2
158.0683 C9H8N3+ 1 158.0713 -19.07
159.0543 C9H7N2O+ 2 159.0553 -6.15
159.0778 C9H9N3+ 1 159.0791 -8.1
165.0215 C8H6ClN2+ 1 165.0214 0.45
166.0158 C7H5ClN3+ 2 166.0167 -4.93
166.0261 C8H7ClN2+ 1 166.0292 -18.89
167.0362 C8H8ClN2+ 1 167.0371 -5.26
168.0188 C9H2N3O+ 2 168.0192 -2.69
169.0151 C7H6ClN2O+ 1 169.0163 -7.11
169.0519 C8H10ClN2+ 1 169.0527 -5.03
171.0115 C7H6[37]ClN2O+ 1 171.0139 -14.32
171.0497 C8H10[37]ClN2+ 1 171.0503 -3.8
176.0801 C9H10N3O+ 1 176.0818 -10.08
177.0868 C9H11N3O+ 1 177.0897 -16.27
194.0466 C9H9ClN3+ 1 194.048 -7.02
195.0316 C9H8ClN2O+ 1 195.032 -1.93
196.0437 C9H9[37]ClN3+ 1 196.0455 -9.46
210.0429 C9H9ClN3O+ 1 210.0429 0.19
212.0579 C9H11ClN3O+ 1 212.0585 -2.76
214.058 C9H11[37]ClN3O+ 1 214.0561 8.97
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
114.0102 3188 49
116.0499 656 10
117.0451 388 5
117.0586 360 5
118.0509 2372 36
119.0589 1316 20
120.0666 1276 19
121.0754 880 13
123.054 1692 26
126.0094 62092 955
127.0169 30212 464
128.0063 22512 346
128.0249 64952 999
129.0139 9324 143
129.0281 5060 77
130.022 22956 353
131.0254 1044 16
131.0584 2688 41
132.0663 2252 34
133.075 5980 91
134.0451 528 8
134.0788 536 8
135.0539 340 5
139.0029 492 7
140.0244 1148 17
141.02 8008 123
142.0033 2396 36
142.0268 2092 32
143.0171 2256 34
144.0012 732 11
144.0197 4252 65
146.0168 1404 21
147.0535 396 6
148.0833 368 5
149.0716 500 7
151.0039 1584 24
152.0121 648 9
153.0011 620 9
153.0188 2408 37
154.008 536 8
154.0277 1224 18
155.0163 644 9
155.0353 356 5
156.026 336 5
158.0683 388 5
159.0543 872 13
159.0778 368 5
165.0215 860 13
166.0158 384 5
166.0261 476 7
167.0362 1008 15
168.0188 476 7
169.0151 1756 27
169.0519 1236 19
171.0115 604 9
171.0497 476 7
176.0801 2252 34
177.0868 596 9
194.0466 2508 38
195.0316 676 10
196.0437 924 14
210.0429 816 12
212.0579 1040 15
214.058 384 5
//
