ACCESSION: MSBNK-BAFG-CSL2311108979
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Triamterene
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₂H₁₁N₇
CH$EXACT_MASS: 253.1076
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: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.203 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004r-9300000000-67538c0ab83f521189bd
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  38.0163 0.5 15
  43.0407 1.7 52
  43.0505 0.6 18
  53.023 3.8 116
  55.0389 0.9 27
  65.0211 5.6 172
  65.0437 0.7 21
  66.0293 0.5 15
  67.0356 0.5 15
  68.0319 1.4 43
  74.0196 0.5 15
  75.0176 0.6 18
  75.0289 1 30
  76.0352 4.8 147
  77.0445 32.5 999
  79.0605 1.3 39
  80.0287 1 30
  87.0259 1.3 39
  88.0212 4.7 144
  89.0429 30.1 925
  90.0141 1.5 46
  90.0333 0.5 15
  90.0499 1.6 49
  91.0528 0.7 21
  92.0293 1.8 55
  98.0157 0.5 15
  100.0203 0.6 18
  102.0369 1.1 33
  103.0437 3 92
  104.052 10.8 331
  114.0352 7.4 227
  115.0449 3.2 98
  116.0499 2.6 79
  117.0588 0.6 18
  139.0294 0.6 18
  141.0469 2.5 76
  142.0553 1.3 39
//