MassBank Record: AU110904

Home Search Record Index Data Privacy Imprint


Triamterene; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU110904
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; CE: 40 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 40 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 254.1146 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: splash10-000i-0590000000-b0551f41584c039101f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0494 C8H6N+ 1 116.0495 -0.59 131.0599 C8H7N2+ 1 131.0604 -3.31 134.0454 C5H4N5+ 1 134.0461 -5.06 142.0512 C9H6N2+ 1 142.0525 -9.43 143.0598 C9H7N2+ 1 143.0604 -3.97 144.0631 C8[13]CH7N2+ 1 144.0643 -8.22 168.0552 C10H6N3+ 1 168.0556 -2.52 169.0592 C9[13]CH6N3+ 1 169.0595 -1.91 183.0662 C10H7N4+ 1 183.0665 -1.8 186.0662 C8H6N6+ 1 186.0648 7.08 193.051 C11H5N4+ 1 193.0509 0.88 195.0663 C11H7N4+ 1 195.0665 -1.04 196.0694 C10[13]CH7N4+ 1 196.0704 -4.99 210.0773 C11H8N5+ 1 210.0774 -0.67 211.0816 C10[13]CH8N5+ 1 211.0813 1.45 212.0929 C11H10N5+ 1 212.0931 -0.81 213.0762 C9H7N7+ 1 213.0757 2.28 213.0963 C10[13]CH10N5+ 1 213.097 -3.4 227.1039 C11H11N6+ 1 227.104 -0.35 237.0883 C12H9N6+ 1 237.0883 -0.05 238.0911 C11[13]CH9N6+ 1 238.0922 -4.54 254.1151 C12H12N7+ 1 254.1149 0.9 255.1181 C11[13]CH12N7+ 1 255.1188 -2.78 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.0494 6352 27 131.0599 2044 8 134.0454 1408 6 142.0512 3380 14 143.0598 32224 138 144.0631 2324 10 168.0552 63308 273 169.0592 4408 19 183.0662 7912 34 186.0662 1960 8 193.051 4456 19 195.0663 73812 318 196.0694 5688 24 210.0773 33496 144 211.0816 2796 12 212.0929 19228 82 213.0762 3132 13 213.0963 1924 8 227.1039 6168 26 237.0883 231612 999 238.0911 21364 92 254.1151 50012 215 255.1181 4328 18 //