MassBank Record: AU208105

Home Search Record Index Data Privacy Imprint


Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU208105
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 50 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 2081

CH$NAME: Terbutylazine-2-hydroxy CH$NAME: 2-(tert-butylamino)-6-(ethylamino)-1H-1,3,5-triazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H17N5O CH$EXACT_MASS: 211.1433102 CH$SMILES: CCNC1=NC(=O)N=C(NC(C)(C)C)N1 CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: CHEBI 83471 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4324299 CH$LINK: COMPTOX DTXSID20216888 CH$LINK: PUBCHEM CID:135495928
AC$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$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 212.1498 MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506 MS$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: splash10-0cfr-0900000000-7e9092f2fa204f5555e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0671 C4H8N3O+ 1 114.0662 7.91 128.0554 C3H6N5O+ 1 128.0567 -9.65 156.0867 C5H10N5O+ 1 156.088 -8.53 167.0712 C7H9N3O2+ 1 167.0689 13.67 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 114.0671 824 957 128.0554 616 715 156.0867 860 999 167.0712 612 710 //