ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//