MassBank Record: AU110903

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Triamterene; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110903
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, 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 1109

CH$NAME: Triamterene CH$NAME: 6-phenylpteridine-2,4,7-triamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N7 CH$EXACT_MASS: 253.1075934 CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: KEGG D00386 CH$LINK: PUBCHEM CID:5546 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5345 CH$LINK: COMPTOX DTXSID6021373
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 254.1144 MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0udr-0090000000-007b38b2c4832f349909 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.0598 C9H7N2+ 1 143.0604 -4.02 168.0549 C10H6N3+ 1 168.0556 -4.2 227.1039 C11H11N6+ 1 227.104 -0.21 237.0881 C12H9N6+ 1 237.0883 -0.8 238.0912 C11[13]CH9N6+ 1 238.0922 -4.16 254.1146 C12H12N7+ 1 254.1149 -1.17 255.1168 C11[13]CH12N7+ 1 255.1188 -7.61 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 143.0598 4488 9 168.0549 6684 13 227.1039 7476 15 237.0881 291148 588 238.0912 28944 58 254.1146 493888 999 255.1168 47984 97 //