MassBank Record: AU207403

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Propazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU207403
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 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 2074

CH$NAME: Propazine-2-hydroxy CH$NAME: 2-Hydroxypropazine CH$NAME: 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H17N5O CH$EXACT_MASS: 211.1433102 CH$SMILES: CC(C)NC1=NC(=O)N=C(NC(C)C)N1 CH$IUPAC: InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 7374-53-0 CH$LINK: INCHIKEY RUOTUMSRCIMLJK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 22289 CH$LINK: COMPTOX DTXSID40224061 CH$LINK: PUBCHEM CID:135461611
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.7 min AC$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 212.15 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: splash10-004i-0900000000-e1431e1e82d750bad5e6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0964 C5H11N4+ 1 127.0978 -11.13 128.0561 C3H6N5O+ 1 128.0567 -4.79 129.0583 C2[13]CH6N5O+ 1 129.0606 -17.41 170.1029 C6H12N5O+ 1 170.1036 -4.54 212.1493 C9H18N5O+ 1 212.1506 -5.94 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 127.0964 1028 7 128.0561 143684 999 129.0583 6548 45 170.1029 36156 251 212.1493 12472 86 //