MassBank Record: AU208301

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Terbutylazine-desethyl-2-hydroxy; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208301
RECORD_TITLE: Terbutylazine-desethyl-2-hydroxy; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2083

CH$NAME: Terbutylazine-desethyl-2-hydroxy CH$NAME: 4-Amino-2-hydroxy-6-tert-butylamino-1,3,5-triazine CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H13N5O CH$EXACT_MASS: 183.1120100 CH$SMILES: CC(C)(C)NC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) CH$LINK: CAS 66753-06-8 CH$LINK: CHEBI 83477 CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4957628 CH$LINK: COMPTOX DTXSID60216887 CH$LINK: PUBCHEM CID:135612794
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 3.8 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$FOCUSED_ION: BASE_PEAK 184.1185 MS$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$SPLASH: splash10-003r-0900000000-90d7693dcd43d28d7c27 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0561 C3H6N5O+ 1 128.0567 -4.69 129.0578 C2[13]CH6N5O+ 1 129.0579 -0.77 183.099 C6H11N6O+ 1 183.0989 0.81 184.1182 C7H14N5O+ 1 184.1193 -5.8 185.1212 C6[13]CH14N5O+ 1 185.1214 -1.08 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 128.0561 73904 685 129.0578 2960 27 183.099 776 7 184.1182 107708 999 185.1212 8504 79 //