MassBank Record: AU208103

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Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208103
RECORD_TITLE: Terbutylazine-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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$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 212.1503 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: splash10-0a4i-0900000000-062a5744ca8721b1f3b6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.0658 C4H8N3O+ 1 114.0662 -3.23 128.0557 C3H6N5O+ 1 128.0567 -7.33 138.0768 C5H8N5+ 2 138.0774 -4.49 139.0605 C5H7N4O+ 1 139.0614 -6.46 156.0872 C5H10N5O+ 1 156.088 -4.75 157.0892 C4[13]CH10N5O+ 1 157.0898 -3.82 158.091 C3[13]C2H10N5O+ 1 158.0918 -5.06 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 114.0658 18516 78 128.0557 11900 50 138.0768 1860 7 139.0605 2180 9 156.0872 235208 999 157.0892 9020 38 158.091 1440 6 //