ACCESSION: MSBNK-Athens_Univ-AU204903
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-004i-0900000000-1a2ce9304694d1b69ac5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0104 C5H5ClN+ 3 114.0105 -1.28
116.0071 C5H5[37]ClN+ 1 116.0076 -4.31
118.0518 C7H6N2+ 1 118.0525 -6.17
120.0666 C7H8N2+ 1 120.0682 -12.96
121.0752 C7H9N2+ 1 121.076 -6.76
123.0542 C6H7N2O+ 2 123.0553 -8.45
126.0096 C6H5ClN+ 3 126.0105 -7.2
127.0142 C5[13]CH6ClN+ 1 127.0135 5.51
128.0064 C6H5[37]ClN+ 1 128.0076 6.25
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
131.0254 C5[13]CH7[37]ClN+ 1 131.0263 -6.87
131.0599 C8H7N2+ 1 131.0604 -3.87
132.0673 C8H8N2+ 1 132.0682 -6.74
133.075 C8H9N2+ 1 133.076 -7.94
134.0787 C3H10N4O2+ 1 134.0798 -8.57
141.02 C9H3NO+ 2 141.0209 -6.81
142.0049 C6H5ClNO+ 2 142.0054 -3.77
142.0277 C9H4NO+ 2 142.0287 -7.24
144.0204 C6H7ClNO+ 2 144.0211 -4.75
164.0926 C7H10N5+ 1 164.0931 -2.97
167.0363 C8H8ClN2+ 1 167.0371 -4.38
168.0207 C8H7ClNO+ 2 168.0211 -2.1
169.0158 C7H6ClN2O+ 1 169.0163 -3
169.0517 C8H10ClN2+ 1 169.0527 -5.85
171.0484 C2H10ClN5O2+ 1 171.0518 -19.55
176.0813 C9H10N3O+ 1 176.0818 -3.31
194.0473 C9H9ClN3+ 1 194.048 -3.13
195.0309 C9H8ClN2O+ 1 195.032 -5.52
196.0433 C9H9ClN2O+ 1 196.0398 17.85
212.0577 C9H11ClN3O+ 1 212.0585 -3.71
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
114.0104 4880 24
116.0071 2588 6
118.0518 1052 5
120.0666 1664 8
121.0752 1224 6
123.0542 1616 7
126.0096 111508 550
127.0142 24008 118
128.0064 30992 76
128.0253 202324 999
129.0284 12176 60
130.0222 56480 138
131.0254 1916 9
131.0599 1308 6
132.0673 1300 6
133.075 9944 49
134.0787 1048 5
141.02 2664 13
142.0049 3920 19
142.0277 1772 8
144.0204 3676 18
164.0926 1856 9
167.0363 1252 6
168.0207 1180 5
169.0158 2736 13
169.0517 3904 19
171.0484 1060 5
176.0813 14564 71
194.0473 4576 22
195.0309 4744 23
196.0433 1948 9
212.0577 19008 93
//
