MassBank Record: MSBNK-UFZ-WANA238611C9CFPH
ACCESSION: MSBNK-UFZ-WANA238611C9CFPH
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-03fr-1690000000-a30b45256a6da2b84761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.26
71.0602 C3H7N2+ 1 71.0604 -1.94
85.0396 C3H5N2O+ 1 85.0396 -0.4
92.0496 C6H6N+ 1 92.0495 1.55
99.0553 C4H7N2O+ 2 99.0553 0.39
114.0106 C5H5ClN+ 1 114.0105 0.8
126.0106 C6H5ClN+ 2 126.0105 0.81
128.0262 C6H7ClN+ 2 128.0262 0.21
169.0527 C8H10ClN2+ 1 169.0527 -0.16
170.0375 C8H9ClNO+ 1 170.0367 4.55
176.0819 C9H10N3O+ 1 176.0818 0.52
194.0483 C9H9ClN3+ 1 194.048 1.8
195.0321 C9H8ClN2O+ 1 195.032 0.82
212.0586 C9H11ClN3O+ 1 212.0585 0.52
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
56.0492 9721.3 4
71.0602 3732.9 1
85.0396 6783.2 3
92.0496 2494.8 1
99.0553 325957.6 156
114.0106 4381.3 2
126.0106 132866 63
128.0262 1332824.9 641
169.0527 14518.1 6
170.0375 3447.8 1
176.0819 32213.7 15
194.0483 10222.6 4
195.0321 47283.8 22
212.0586 2074565.9 999
//
system version 2.2.6-SNAPSHOT