ACCESSION: MSBNK-UFZ-WANA238613D9F1PH
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN3O
CH$EXACT_MASS: 211.05123962
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.334 min
MS$FOCUSED_ION: BASE_PEAK 212.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9376431
MS$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$SPLASH: splash10-004i-2930000000-4627290c4f62a24f8e37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.19
70.0288 C3H4NO+ 1 70.0287 0.36
71.0603 C3H7N2+ 1 71.0604 -1.18
85.0396 C3H5N2O+ 1 85.0396 -0.4
92.0495 C6H6N+ 1 92.0495 0.47
93.0573 C6H7N+ 1 93.0573 -0.36
99.0553 C4H7N2O+ 1 99.0553 -0.38
107.0605 C6H7N2+ 1 107.0604 0.76
114.0105 C5H5ClN+ 2 114.0105 -0.41
126.0105 C6H5ClN+ 2 126.0105 0.21
127.0185 C6H6ClN+ 1 127.0183 1.23
128.0261 C6H7ClN+ 2 128.0262 -0.75
133.076 C8H9N2+ 1 133.076 -0.27
142.0056 C6H5ClNO+ 1 142.0054 1.61
167.0371 C8H8ClN2+ 1 167.0371 0.2
168.0205 C8H7ClNO+ 1 168.0211 -3.22
169.0163 C7H6ClN2O+ 1 169.0163 -0.2
169.0528 C8H10ClN2+ 1 169.0527 0.56
170.0366 C8H9ClNO+ 1 170.0367 -0.57
176.0818 C9H10N3O+ 1 176.0818 -0.34
194.0479 C9H9ClN3+ 1 194.048 -0.08
195.0319 C9H8ClN2O+ 1 195.032 -0.43
212.0585 C9H11ClN3O+ 1 212.0585 -0.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
56.0492 10828.5 7
70.0288 2492.6 1
71.0603 7655.4 4
85.0396 13456 8
92.0495 5275.5 3
93.0573 7279.5 4
99.0553 429597.8 279
107.0605 3813.4 2
114.0105 17537.7 11
126.0105 340331.5 221
127.0185 5350.2 3
128.0261 1538085.5 999
133.076 10617.7 6
142.0056 6993.1 4
167.0371 2496.7 1
168.0205 2004.4 1
169.0163 7591.6 4
169.0528 22534.8 14
170.0366 2556.2 1
176.0818 61401.3 39
194.0479 18083.7 11
195.0319 54623 35
212.0585 906474.6 588
//
