MassBank Record: EA293351



 Clothianidin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA293351
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2933

CH$NAME: Clothianidin CH$NAME: 1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H8ClN5O2S CH$EXACT_MASS: 249.0087 CH$SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: CHEBI 39178 CH$LINK: PUBCHEM CID:213027 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 184723 CH$LINK: COMPTOX DTXSID2034465
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$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 4.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 248.0024 MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014 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: splash10-02t9-0910000000-6ad88fdea0ea1ddc8781 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.9757 CNS- 1 57.9757 -0.23 111.0026 C4H3N2S- 1 111.0022 3.13 122.0359 C5H4N3O- 2 122.036 -0.86 165.0242 C6H5N4S- 1 165.024 1.09 166.0322 C6H6N4S- 1 166.0319 1.71 212.025 C6H6N5O2S- 1 212.0248 1.23 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 57.9757 21565.2 16 111.0026 796940.2 618 122.0359 17970.5 13 151.0086 262645.2039 203 165.0242 222174.8 172 166.0322 1287832 999 168.024 199791.5227 154 212.025 574178.9 445 //

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