ACCESSION: MSBNK-Athens_Univ-AU259206
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.6 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 2592
CH$NAME: Imidacloprid-guanidine
CH$NAME: 1-(6-Chloro-pyridin-3-yl)methyl-2-iminoimidazolidine
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11ClN4
CH$EXACT_MASS: 210.0672240
CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1
CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)
CH$LINK: CAS
115970-17-7
CH$LINK: PUBCHEM
CID:10130527
CH$LINK: INCHIKEY
UEQZFAGVRGWPDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8306043
CH$LINK: COMPTOX
DTXSID90436011
AC$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 18.4-27.6 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$CHROMATOGRAPHY: RETENTION_TIME 3.246 min
AC$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 211.0745
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$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$SPLASH: splash10-03fr-1890000000-f23f8993f07596bc6269
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0332 C2H8ClN+ 2 81.034 -9.35
84.0553 C3H6N3+ 1 84.0556 -4.01
85.0605 C2[13]CH6N3+ 1 85.0595 10.97
90.0341 C6H4N+ 1 90.0338 2.82
91.0407 C6H5N+ 1 91.0417 -10.24
98.9998 C5H4Cl+ 1 98.9996 1.93
126.0106 C6H5ClN+ 2 126.0105 0.61
127.0136 C5[13]CH5ClN+ 1 127.0144 -6.55
128.0073 C6H5[37]ClN+ 1 128.0081 -6.1
129.0103 C4H4ClN3+ 1 129.0088 11.43
133.0754 C8H9N2+ 1 133.076 -4.43
144.0199 C4H5ClN4+ 1 144.0197 1.31
168.0312 C7H7ClN3+ 1 168.0323 -6.59
169.0516 C9H5N4+ 2 169.0509 4.19
175.0971 C9H11N4+ 1 175.0978 -4.03
176.1013 C8[13]CH11N4+ 1 176.1017 -2.22
194.0477 C9H9ClN3+ 1 194.048 -1.33
211.0743 C9H12ClN4+ 1 211.0745 -1.11
212.077 C8[13]CH12ClN4+ 1 212.0784 -6.82
213.0714 C9H12[37]ClN4+ 1 213.0721 -3.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
81.0332 3504 5
84.0553 145864 213
85.0605 4544 6
90.0341 24516 35
91.0407 3992 5
98.9998 7568 11
126.0106 566652 829
127.0136 36164 52
128.0073 155616 227
129.0103 4252 6
133.0754 38332 56
144.0199 8500 12
168.0312 3776 5
169.0516 12388 18
175.0971 84464 123
176.1013 7484 10
194.0477 7456 10
211.0743 682580 999
212.077 72424 105
213.0714 187944 275
//