ACCESSION: MSBNK-Athens_Univ-AU204905
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2049
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: c1cc(ncc1CN2CCN=C2O)Cl
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$LINK: CHEBI
83544
CH$LINK: PUBCHEM
CID:15390532
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10248201
CH$LINK: CHEMBL CHEMBL71188
CH$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 4.6 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$FOCUSED_ION: BASE_PEAK 212.058
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004i-0900000000-decdfc45705ba83d193d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0104 C5H5ClN+ 3 114.0105 -1.28
118.0512 C7H6N2+ 1 118.0525 -11.27
119.0594 C7H7N2+ 1 119.0604 -8.51
120.0664 C7H8N2+ 1 120.0682 -14.79
123.9962 C6H3ClN+ 2 123.9949 11.22
126.0096 C6H5ClN+ 3 126.0105 -7.2
127.0142 C5[13]CH6ClN+ 1 127.0135 5.51
128.0253 C6H7ClN+ 1 128.0262 -7.03
129.0284 C5[13]CH7ClN+ 1 129.0292 -6.2
130.0222 C6H7[37]ClN+ 1 130.0232 -7.69
131.0596 C8H7N2+ 1 131.0604 -5.98
132.067 C8H8N2+ 1 132.0682 -8.78
133.074 C8H9N2+ 1 133.076 -14.99
137.0812 C8H11NO+ 1 137.0835 -17.03
140.0249 C8H2N3+ 2 140.0243 4.14
141.0208 C9H3NO+ 2 141.0209 -1.07
142.0048 C6H5ClNO+ 2 142.0054 -4.64
142.0255 CH7ClN4O2+ 2 142.0252 2.17
143.0184 ClH6N5O2+ 1 143.0205 -14.59
144.02 C7H2N3O+ 2 144.0192 5.64
151.005 C7H4ClN2+ 1 151.0058 -5.1
151.0512 C4H10ClN3O+ 1 151.0507 3.54
152.0124 C7H5ClN2+ 1 152.0136 -7.98
153.0198 C7H6ClN2+ 1 153.0214 -10.77
155.0174 CH6ClN5O2+ 1 155.0205 -19.38
165.0209 C8H6ClN2+ 1 165.0214 -3.3
166.0279 C8H7ClN2+ 1 166.0292 -7.94
169.0141 C7H6ClN2O+ 1 169.0163 -13.32
194.0478 C9H9ClN3+ 1 194.048 -1.01
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
114.0101 1628 123
118.0512 1072 81
119.0594 636 48
120.0664 428 32
123.9962 404 30
126.0096 13168 999
127.0142 12588 954
128.0253 9064 687
129.0284 584 44
130.0222 3960 300
131.0596 1824 138
132.067 968 73
133.074 1348 102
137.0812 392 29
140.0249 348 26
141.0208 3952 299
142.0048 528 40
142.0255 412 31
143.0184 1464 111
144.02 1284 97
151.005 672 50
151.0512 308 23
152.0124 496 37
153.0198 1652 125
155.0174 588 44
165.0209 308 23
166.0279 412 31
169.0141 608 46
194.0478 496 37
//
