ACCESSION: MSBNK-BAFG-CSL2311108977
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0fr6-1900000000-1b2d31ec16f8bb024f3a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0426 2.4 22
  53.0225 1.3 12
  55.0376 1.9 17
  65.02 4.5 41
  68.032 1.1 10
  77.044 29.4 274
  79.0597 4.3 40
  80.0302 5.4 50
  82.0444 2.5 23
  89.0422 32.3 301
  90.0133 1.5 13
  90.0463 1.4 13
  92.0279 15.9 148
  102.0348 2.1 19
  103.0433 8.2 76
  104.0519 107.1 999
  107.0371 2.5 23
  114.0354 8.7 81
  115.0432 2.9 27
  116.0512 67.6 630
  117.0594 3.7 34
  128.0377 2.9 27
  129.0473 6.2 57
  131.0616 12.3 114
  139.03 2.6 24
  141.0462 104.5 974
  142.0541 19.5 181
  143.0622 18.6 173
  153.0456 4.4 41
  156.054 1.1 10
  158.0691 1.3 12
  166.0407 8 74
  167.0497 1.2 11
  168.0565 47.9 446
  169.0648 2.6 24
  183.0673 11 102
  185.0861 2.9 27
  193.0522 8.5 79
  195.0667 19.2 179
  210.078 10.3 96
  212.0929 1.6 14
  220.0622 3.4 31
  237.0882 9.5 88
//