MassBank Record: AU208106

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Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU208106
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2081

CH$NAME: Terbutylazine-2-hydroxy CH$NAME: CID 5151089 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.4-27.7 eV AC$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 5.721 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$FOCUSED_ION: BASE_PEAK 212.1511 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-3910000000-74f835f4b2917c6508e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0693 C4H9+ 1 57.0699 -9.28 69.0078 C2HN2O+ 1 69.0083 -7.29 71.0598 C3H7N2+ 1 71.0604 -7.83 85.0507 C2H5N4+ 2 85.0509 -2.61 86.0348 C2H4N3O+ 1 86.0349 -0.76 87.0381 C[13]CH4N3O+ 1 87.0388 -7.52 97.0401 C4H5N2O+ 2 97.0396 4.27 113.0837 C6H11NO+ 2 113.0835 1.3 114.0677 C4H8N3O+ 1 114.0662 13.09 128.0569 C3H6N5O+ 1 128.0567 1.49 156.0883 C5H10N5O+ 1 156.088 2.24 157.0905 C4[13]CH10N5O+ 1 157.0919 -8.66 212.1511 C9H18N5O+ 1 212.1506 2.52 213.1542 C8[13]CH18N5O+ 1 213.1545 -1.2 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 57.0693 47492 59 69.0078 61476 76 71.0598 20284 25 85.0507 4348 5 86.0348 206264 258 87.0381 4256 5 97.0401 56104 70 113.0837 4072 5 114.0677 80648 100 128.0569 14432 18 156.0883 797860 999 157.0905 65164 81 212.1511 108000 135 213.1542 10212 12 //