ACCESSION: MSBNK-BAFG-CSL2311108978
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ftu-9800000000-390ebc7e20d664dfffc1
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  43.0421 2.8 45
  53.0243 3 48
  55.0384 1.7 27
  65.0197 8.5 137
  65.0453 1.5 24
  67.0362 0.7 11
  68.0299 1 16
  75.0274 1.5 24
  76.0355 4.2 67
  77.0444 46.3 748
  79.0587 5.8 93
  80.0289 3 48
  88.0212 1.9 30
  88.0324 1.2 19
  89.0426 61.8 999
  90.0124 2.6 42
  90.0428 5.6 90
  91.0564 0.8 12
  92.028 6.4 103
  100.021 0.8 12
  102.0353 2.6 42
  103.044 11 177
  104.0518 42.6 688
  114.0358 15.9 257
  115.0428 8 129
  116.0511 22.2 358
  117.0581 2.8 45
  128.0418 1 16
  129.0454 2.6 42
  131.062 2.9 46
  139.0296 2.4 38
  141.0463 31.1 502
  142.0533 8.9 143
  143.061 0.6 9
  153.0424 0.8 12
  166.0432 1.5 24
  168.0552 1.1 17
//