ACCESSION: MSBNK-Athens_Univ-AU259106
RECORD_TITLE: Imidacloprid-urea; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.4-27.7 eV
AC$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 4.677 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: splash10-03fr-2950000000-182c6a1e6c03c8511ad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0488 C3H6N+ 1 56.0495 -11.93
65.0379 C5H5+ 1 65.0386 -9.74
70.0279 C3H4NO+ 2 70.0287 -11.82
71.0597 C3H7N2+ 1 71.0604 -9.65
85.0393 C3H5N2O+ 2 85.0396 -4.42
90.0339 C6H4N+ 1 90.0338 0.66
92.0495 C6H6N+ 1 92.0495 0.24
93.0572 C6H7N+ 1 93.0573 -1.12
99.0558 C4H7N2O+ 2 99.0553 5.31
100.0589 C3[13]CH7N2O+ 1 100.0592 -3.38
107.0604 C6H7N2+ 1 107.0604 -0.23
110.0608 C3H11ClN2+ 2 110.0605 2.16
114.0114 C5H5ClN+ 3 114.0105 7.61
116.0075 C5H5[37]ClN+ 1 116.0081 -4.79
126.01 C6H5ClN+ 3 126.0105 -4.06
127.0164 C7HN3+ 3 127.0165 -0.99
128.0068 C6H5[37]ClN+ 1 128.0081 -9.96
128.0259 C6H7ClN+ 3 128.0262 -1.98
129.0287 C5[13]CH7ClN+ 1 129.0301 -10.35
130.0226 C6H7[37]ClN+ 1 130.0238 -8.51
131.0258 C6H8ClO+ 3 131.0258 -0.28
133.0752 C8H9N2+ 1 133.076 -6.25
142.0043 C7N3O+ 2 142.0036 5.3
144.0203 C6H7ClNO+ 2 144.0211 -5.46
169.0154 C7H6ClN2O+ 1 169.0163 -5.66
169.0516 C8H10ClN2+ 1 169.0527 -6.69
171.0489 C8H10[37]ClN2+ 1 171.0503 -8.39
176.0808 C9H10N3O+ 1 176.0818 -6.13
177.0849 C8[13]CH10N3O+ 1 177.0857 -5
194.047 C9H9ClN3+ 1 194.048 -4.98
195.0311 C9H8ClN2O+ 1 195.032 -4.26
196.0418 C9H9[37]ClN3+ 1 196.0455 -19.12
197.0279 C9H8[37]ClN2O+ 1 197.0296 -8.46
212.0579 C9H11ClN3O+ 1 212.0585 -2.92
213.0604 C8[13]CH11ClN3O+ 1 213.0624 -9.66
214.0549 C9H11[37]ClN3O+ 1 214.0561 -5.49
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0488 9672 25
65.0379 5628 14
70.0279 7872 20
71.0597 6016 15
85.0393 6456 17
90.0339 3524 9
92.0495 10636 28
93.0572 8996 23
99.0558 172204 457
100.0589 5644 14
107.0604 3504 9
110.0608 2456 6
114.0114 11436 30
116.0075 2952 7
126.01 135604 359
127.0164 18848 50
128.0068 35916 95
128.0259 374588 994
129.0287 22172 58
130.0226 94432 250
131.0258 3656 9
133.0752 8324 22
142.0043 2480 6
144.0203 3832 10
169.0154 3324 8
169.0516 8596 22
171.0489 1956 5
176.0808 36024 95
177.0849 2860 7
194.047 8876 23
195.0311 17568 46
196.0418 2328 6
197.0279 4672 12
212.0579 376436 999
213.0604 40420 107
214.0549 96324 255
//
