ACCESSION: MSBNK-Athens_Univ-AU259105
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.679 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$FOCUSED_ION: BASE_PEAK 212.0579
MS$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-f8537ad5d0028233d99f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0096 C5H5ClN+ 3 114.0105 -7.96
116.0078 C5H5[37]ClN+ 1 116.0081 -2.78
116.0385 C6H9Cl+ 2 116.0387 -2.28
116.0497 C8H6N+ 1 116.0495 1.51
117.0439 C7H5N2+ 2 117.0447 -7.35
118.0523 C7H6N2+ 2 118.0525 -2.28
119.0589 C7H7N2+ 1 119.0604 -12.06
120.066 C7H8N2+ 1 120.0682 -18.24
121.075 C7H9N2+ 1 121.076 -8.73
123.9943 C9O+ 2 123.9944 -0.16
126.0097 C6H5ClN+ 3 126.0105 -6.02
127.017 C6H6ClN+ 3 127.0183 -10.48
128.0063 C6H5[37]ClN+ 1 128.0081 -14.41
128.0247 C6H7ClN+ 3 128.0262 -11.26
129.0143 C6H6[37]ClN+ 1 129.0159 -12.83
129.0429 C8H5N2+ 1 129.0447 -14.29
130.0222 C6H7[37]ClN+ 1 130.0238 -12.09
131.0592 C8H7N2+ 1 131.0604 -8.82
132.0665 C8H8N2+ 1 132.0682 -12.73
133.0751 C8H9N2+ 1 133.076 -6.66
135.0531 C7H7N2O+ 2 135.0553 -16.11
139.0047 C9HNO+ 2 139.0053 -3.94
140.0277 C7H7ClN+ 2 140.0262 11.1
141.02 C6H6ClN2+ 2 141.0214 -10.05
142.0056 C6H5ClNO+ 2 142.0054 1.6
142.0258 C9H4NO+ 2 142.0287 -20.96
143.0176 C6H6[37]ClN2+ 1 143.019 -10
144.0199 C6H7ClNO+ 2 144.0211 -8.2
146.0162 C6H7[37]ClNO+ 1 146.0187 -17.03
151.0049 C7H4ClN2+ 1 151.0058 -5.77
152.0132 C7H5ClN2+ 1 152.0136 -2.48
153.0011 C7H4[37]ClN2+ 1 153.0034 -14.71
153.0202 C7H6ClN2+ 1 153.0214 -7.62
154.0087 C7H5[37]ClN2+ 1 154.0112 -16.06
154.0286 C7H7ClN2+ 1 154.0292 -4.3
155.018 C7H6[37]ClN2+ 1 155.019 -6.76
155.0342 C7H8ClN2+ 1 155.0371 -18.56
158.0708 C9H8N3+ 1 158.0713 -2.98
165.0197 C8H6ClN2+ 1 165.0214 -10.35
168.0203 C8H7ClNO+ 2 168.0211 -4.66
169.0144 C7H6ClN2O+ 1 169.0163 -11.17
176.0815 C9H10N3O+ 1 176.0818 -2.1
194.048 C9H9ClN3+ 1 194.048 0
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
114.0096 1996 92
116.0078 740 34
116.0385 396 18
116.0497 444 20
117.0439 684 31
118.0523 1232 57
119.0589 1036 47
120.066 472 21
121.075 428 19
123.9943 340 15
126.0097 17960 831
127.017 21580 999
128.0063 6608 305
128.0247 13852 641
129.0143 8928 413
129.0429 448 20
130.0222 5576 258
131.0592 2576 119
132.0665 1168 54
133.0751 2412 111
135.0531 400 18
139.0047 416 19
140.0277 496 22
141.02 6524 302
142.0056 432 19
142.0258 940 43
143.0176 2084 96
144.0199 2132 98
146.0162 916 42
151.0049 1108 51
152.0132 788 36
153.0011 504 23
153.0202 2096 97
154.0087 456 21
154.0286 520 24
155.018 660 30
155.0342 352 16
158.0708 308 14
165.0197 632 29
168.0203 332 15
169.0144 784 36
176.0815 636 29
194.048 516 23
//
