MassBank Record: AU207903

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Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU207903
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 184.1186 MS$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$SPLASH: splash10-01q9-0900000000-03dddbee429b7ee5cef6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0659 C4H8N3O+ 1 114.0662 -2.22 115.0687 C3[13]CH8N3O+ 1 115.0684 2.61 124.0859 C6H10N3+ 1 124.0869 -8.11 128.0558 C3H6N5O+ 1 128.0567 -6.69 138.0756 C5H8N5+ 1 138.0774 -13.19 139.0608 C5H7N4O+ 1 139.0614 -4.7 140.0659 C3H6N7+ 1 140.0679 -14.65 141.1128 C6H13N4+ 1 141.1135 -4.98 142.0968 C6H12N3O+ 1 142.0975 -4.78 156.0868 C5H10N5O+ 1 156.088 -7.44 166.1066 C7H12N5+ 1 166.1087 -12.81 167.0914 C7H11N4O+ 1 167.0927 -8.11 182.102 C7H12N5O+ 1 182.1036 -9.19 184.1186 C7H14N5O+ 1 184.1193 -3.78 185.1215 C6[13]CH14N5O+ 1 185.1215 0.02 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 114.0659 15504 967 115.0687 1280 80 124.0859 1476 92 128.0558 880 54 138.0756 332 20 139.0608 1428 89 140.0659 436 27 141.1128 660 41 142.0968 708 44 156.0868 6508 405 166.1066 740 46 167.0914 464 28 182.102 412 25 184.1186 16016 999 185.1215 1860 116 //