ACCESSION: MSBNK-BAFG-CSL2311108988
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fbi-9500000000-fa673de030ef79fca0b7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  38.0166 0.8 14
  43.0416 2 36
  43.0532 0.5 9
  53.0232 4 73
  55.0377 1.3 23
  65.0204 9.1 167
  65.0447 0.9 16
  67.0361 0.9 16
  68.0314 1.3 23
  74.022 0.9 16
  75.0266 1.7 31
  76.0355 6.6 121
  77.0441 50.7 931
  79.059 4.3 78
  80.0289 1.8 33
  87.0276 1.3 23
  88.0212 4.6 84
  89.0422 54.4 999
  90.0142 2.7 49
  90.0363 2.2 40
  90.0474 2.9 53
  91.0559 1 18
  92.0281 4.3 78
  100.0199 0.8 14
  102.0357 1.9 34
  103.0437 6.2 113
  104.0516 24.8 455
  114.0351 14.8 271
  115.0429 7.8 143
  116.0511 11.3 207
  117.0584 2 36
  128.0366 0.6 11
  129.0428 1.4 25
  131.0603 1.1 20
  139.0292 1.8 33
  141.0455 10.4 190
  142.0528 5.4 99
//