MassBank Record: AU207904

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Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU207904
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2079

CH$NAME: Simazine-2-hydroxy CH$NAME: Hydroxysimazine CH$NAME: 2,6-bis(ethylamino)-1H-1,3,5-triazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H13N5O CH$EXACT_MASS: 183.1120100 CH$SMILES: CCNC1=NC(=O)N=C(NCC)N1 CH$IUPAC: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13) CH$LINK: CAS 2599-11-3 CH$LINK: CHEBI 83476 CH$LINK: INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 16505 CH$LINK: COMPTOX DTXSID6062547 CH$LINK: PUBCHEM CID:135408659
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 4.0 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$FOCUSED_ION: BASE_PEAK 184.1183 MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03di-0900000000-8293d0329dc4dbce70e4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.065 C4H8N3O+ 1 114.0662 -10.54 128.0553 C3H6N5O+ 1 128.0567 -10.82 139.0604 C5H7N4O+ 1 139.0614 -7.25 156.0868 C5H10N5O+ 1 156.088 -7.44 184.1184 C7H14N5O+ 1 184.1193 -4.84 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 114.065 2076 999 128.0553 616 296 139.0604 320 153 156.0868 276 133 184.1184 408 196 //