MassBank Record: AU202201

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desethyl-desisopropyl-atrazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202201
RECORD_TITLE: desethyl-desisopropyl-atrazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2022

CH$NAME: desethyl-desisopropyl-atrazine CH$NAME: 2-Chloro-4,6-diamino-1,3,5-triazine CH$NAME: 6-chloro-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C3H4ClN5 CH$EXACT_MASS: 145.0155228 CH$SMILES: c1(nc(nc(n1)Cl)N)N CH$IUPAC: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9) CH$LINK: CAS 3397-62-4 CH$LINK: CHEBI 27726 CH$LINK: KEGG C06560 CH$LINK: PUBCHEM CID:18831 CH$LINK: INCHIKEY FVFVNNKYKYZTJU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 17781 CH$LINK: COMPTOX DTXSID1037806
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 2.878 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 121.077 MS$FOCUSED_ION: PRECURSOR_M/Z 146.0228 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0002-0900000000-a546b5f84476b67539ba PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 146.0241 C3H5ClN5+ 1 146.0228 9.06 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 146.0241 960 999 //