ACCESSION: MSBNK-UFZ-WANA238725AF82PH
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Imidacloprid-guanidine
CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine
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: 210.067224032
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min
MS$FOCUSED_ION: BASE_PEAK 211.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4577255
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-004i-3900000000-7cf6a6edc1877615b4de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0445 C2H5N2+ 1 57.0447 -4.51
63.0227 C5H3+ 1 63.0229 -3.03
65.0384 C5H5+ 1 65.0386 -2.91
72.9839 C3H2Cl+ 1 72.984 -1.1
84.0556 C3H6N3+ 1 84.0556 -0.36
85.0632 C3H7N3+ 1 85.0634 -2.41
86.0714 C3H8N3+ 1 86.0713 1.16
90.0338 C6H4N+ 1 90.0338 -0.11
91.0416 C6H5N+ 1 91.0417 -0.37
98.9996 C5H4Cl+ 1 98.9996 0.08
106.0651 C7H8N+ 1 106.0651 0.09
108.0444 C3H9ClN2+ 1 108.0449 -4.42
126.0105 C6H5ClN+ 1 126.0105 -0.14
132.0556 C7H6N3+ 1 132.0556 -0.24
133.076 C8H9N2+ 1 133.076 -0.26
134.0838 C8H10N2+ 1 134.0838 -0.59
169.0528 C8H10ClN2+ 1 169.0527 0.37
175.098 C9H11N4+ 1 175.0978 1.15
176.1051 C9H12N4+ 1 176.1056 -2.84
194.0474 C9H9ClN3+ 1 194.048 -2.97
211.0744 C9H12ClN4+ 1 211.0745 -0.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0445 3967.5 2
63.0227 14584.3 10
65.0384 5825 4
72.9839 11310.8 8
84.0556 84153.5 63
85.0632 2077.1 1
86.0714 2963.1 2
90.0338 238065.1 178
91.0416 36714.4 27
98.9996 167963.4 126
106.0651 18725.7 14
108.0444 7252.3 5
126.0105 1329648.5 999
132.0556 2913.5 2
133.076 29944.2 22
134.0838 1535.5 1
169.0528 1567.7 1
175.098 5385 4
176.1051 1354.2 1
194.0474 1802.7 1
211.0744 7761.6 5
//
