ACCESSION: MSBNK-BAFG-CSL2311108986
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0frf-4900000000-3773794a8dc1926b9f87
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0421 2.6 34
  53.024 2 26
  55.0391 2 26
  65.0202 6.8 90
  67.037 1.1 14
  68.0332 0.9 11
  75.0286 0.9 11
  76.0364 1.7 22
  77.0444 42.3 561
  79.0586 6.7 89
  80.0299 3.7 49
  82.0461 0.9 11
  88.0241 1.2 15
  89.0425 53.8 714
  90.0116 2.9 38
  90.0452 3.4 45
  91.0581 1.3 17
  92.0278 11.6 154
  102.0366 2.2 29
  103.044 11.5 152
  104.0518 75.2 999
  107.0379 1 13
  114.0361 16.2 215
  115.0438 4.6 61
  116.0511 46.4 616
  117.0588 3.4 45
  128.0374 1.8 23
  129.0453 4 53
  131.0607 8.1 107
  139.0306 3.2 42
  141.0458 72.3 960
  142.0538 16.2 215
  143.061 4.1 54
  153.046 2.1 27
  156.0569 0.8 10
  166.0413 4 53
  167.049 1.7 22
  168.0561 10.7 142
  169.0627 1 13
  183.0671 2.9 38
  193.0513 2.2 29
  195.065 2.5 33
  210.0779 1 13
//