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MassBank Record: MSBNK-Eawag-EA295603

Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA295603
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2956

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$EXACT_MASS: 211.0512
CH$SMILES: Clc2ncc(CN1CCNC1=O)cc2
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: CAS 120868-66-8
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-03di-0190000000-9de93efbe43a1a4aa205
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0554 C4H7N2O+ 2 99.0553 0.61
  126.0105 C6H5ClN+ 2 126.0105 0.05
  128.0262 C6H7ClN+ 2 128.0262 0.13
  169.0527 C8H10ClN2+ 1 169.0527 -0.13
  176.0816 C9H10N3O+ 1 176.0818 -1.41
  195.0323 C9H8ClN2O+ 1 195.032 1.81
  212.0585 C9H11ClN3O+ 1 212.0585 0.16
  214.0625 C8H11ClN4O+ 1 214.0616 4.2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  99.0554 2573592.9 28
  126.0105 527930.9 5
  128.0262 13641720.2 153
  169.0527 139125.6 1
  176.0816 251933.2 2
  195.0323 517355.7 5
  212.0585 88862178 999
  214.0625 140596 1
//

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