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MassBank Record: MSBNK-Eawag-EQ305905

Imidacloprid-guanidine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EQ305905
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3059

CH$NAME: Imidacloprid-guanidine
CH$NAME: Desnitro-imidacloprid
CH$NAME: 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11ClN4
CH$EXACT_MASS: 210.06722
CH$SMILES: Clc1ncc(cc1)CN2\C(=N/CC2)N
CH$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: CHEBI 212822
CH$LINK: PUBCHEM CID:10130527
CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8306043
CH$LINK: COMPTOX DTXSID90436011

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 211.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
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 1.9.6

PK$SPLASH: splash10-004i-2900000000-ed6aae959b00cc5fcceb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0448 C2H5N2+ 1 57.0447 0.8
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0386 C5H5+ 1 65.0386 -0.1
  72.9838 C3H2Cl+ 1 72.984 -1.7
  80.0495 C5H6N+ 1 80.0495 0.43
  81.0335 C5H5O+ 1 81.0335 -0.01
  84.0556 C3H6N3+ 1 84.0556 -0.16
  85.0635 C3H7N3+ 1 85.0634 0.49
  90.0338 C6H4N+ 1 90.0338 -0.28
  91.0416 C6H5N+ 1 91.0417 -0.67
  98.9996 C5H4Cl+ 1 98.9996 -0.14
  106.0652 C7H8N+ 1 106.0651 0.23
  108.0444 C3H9ClN2+ 1 108.0449 -4.6
  126.0105 C6H5ClN+ 1 126.0105 0.29
  132.0556 C7H6N3+ 1 132.0556 -0.25
  133.076 C8H9N2+ 1 133.076 -0.11
  144.0211 C6H7ClNO+ 1 144.0211 0.36
  168.0324 C7H7ClN3+ 1 168.0323 0.41
  169.0528 C8H10ClN2+ 1 169.0527 0.46
  175.0978 C9H11N4+ 1 175.0978 -0.07
  176.1056 C9H12N4+ 1 176.1056 -0.27
  194.0479 C9H9ClN3+ 1 194.048 -0.06
  211.0745 C9H12ClN4+ 1 211.0745 0.05
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0448 268266.8 2
  63.0229 600632.1 5
  65.0386 268651.6 2
  72.9838 914738 7
  80.0495 228884.7 1
  81.0335 1327961.6 11
  84.0556 9922399.8 83
  85.0635 279194.6 2
  90.0338 9287400 78
  91.0416 1608438.5 13
  98.9996 5147589 43
  106.0652 1176930.6 9
  108.0444 1031302.9 8
  126.0105 118179942.5 999
  132.0556 394087.5 3
  133.076 4240005.7 35
  144.0211 3279548.1 27
  168.0324 289804.9 2
  169.0528 468862.7 3
  175.0978 1975337.5 16
  176.1056 205995 1
  194.0479 456140.8 3
  211.0745 4623705.9 39
//

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