ACCESSION: MSBNK-Athens_Univ-AU259103
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.663 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$FOCUSED_ION: BASE_PEAK 212.0575
MS$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-d3b6c4ed8c30570098ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0096 C5H5ClN+ 3 114.0105 -8.24
116.0066 C5H5[37]ClN+ 1 116.0081 -12.55
118.0515 C7H6N2+ 2 118.0525 -8.6
120.0674 C7H8N2+ 1 120.0682 -7
123.0544 C6H7N2O+ 2 123.0553 -7.63
126.0096 C6H5ClN+ 3 126.0105 -7.13
127.0165 C6H6ClN+ 3 127.0183 -14.23
128.0064 C6H5[37]ClN+ 1 128.0081 -13.45
128.0253 C6H7ClN+ 3 128.0262 -6.5
129.0142 C6H6[37]ClN+ 1 129.0159 -13.7
129.0281 C5[13]CH7ClN+ 1 129.0301 -14.94
130.0223 C6H7[37]ClN+ 1 130.0238 -11.5
131.0253 C6H8ClO+ 3 131.0258 -3.86
131.0588 C8H7N2+ 1 131.0604 -12.21
132.0662 C8H8N2+ 1 132.0682 -15.34
133.0749 C8H9N2+ 1 133.076 -8.1
134.0794 C7[13]CH9N2+ 1 134.0799 -3.65
141.0205 C6H6ClN2+ 2 141.0214 -6.73
142.0044 C6H5ClNO+ 2 142.0054 -7.52
142.028 C9H4NO+ 2 142.0287 -5.29
143.0173 C6H6[37]ClN2+ 1 143.019 -11.88
144.0013 C6H5[37]ClNO+ 1 144.003 -11.88
144.0204 C6H7ClNO+ 2 144.0211 -4.96
146.0169 C6H7[37]ClNO+ 1 146.0187 -12.26
167.0352 C8H8ClN2+ 1 167.0371 -11.25
168.0196 C9H2N3O+ 2 168.0192 2.02
169.0149 C7H6ClN2O+ 1 169.0163 -8.68
169.0514 C8H10ClN2+ 1 169.0527 -7.54
171.0486 C8H10[37]ClN2+ 1 171.0503 -10.08
176.0805 C9H10N3O+ 1 176.0818 -7.6
177.0846 C8[13]CH10N3O+ 1 177.0857 -6.73
194.0463 C9H9ClN3+ 1 194.048 -8.5
195.0303 C9H8ClN2O+ 1 195.032 -8.5
196.0428 C9H9[37]ClN3+ 1 196.0455 -13.88
197.0281 C9H8[37]ClN2O+ 1 197.0296 -7.3
212.0574 C9H11ClN3O+ 1 212.0585 -5.5
213.0592 C8[13]CH11ClN3O+ 1 213.0624 -15.29
214.0545 C9H11[37]ClN3O+ 1 214.0561 -7.32
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
114.0096 6452 17
116.0066 2980 7
118.0515 2300 6
120.0674 3480 9
123.0544 3496 9
126.0096 183328 486
127.0165 45944 121
128.0064 59304 157
128.0253 376420 999
129.0142 13668 36
129.0281 22364 59
130.0223 116448 309
131.0253 4376 11
131.0588 3320 8
132.0662 2880 7
133.0749 19132 50
134.0794 2168 5
141.0205 6364 16
142.0044 5480 14
142.028 3996 10
143.0173 1936 5
144.0013 2144 5
144.0204 8724 23
146.0169 2640 7
167.0352 2184 5
168.0196 2616 6
169.0149 4576 12
169.0514 6444 17
171.0486 2524 6
176.0805 31236 82
177.0846 3692 9
194.0463 11688 31
195.0303 10048 26
196.0428 3788 10
197.0281 2804 7
212.0574 36172 95
213.0592 4652 12
214.0545 12552 33
//
