ACCESSION: MSBNK-BAFG-CSL2311108983
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004r-9100000000-962c15d3a9b866a7ad19
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0409 2.5 121
  43.0541 0.8 38
  53.0225 3.6 174
  55.0412 0.6 29
  65.0205 3.2 155
  65.0413 0.4 19
  68.0335 0.9 43
  74.0215 1.1 53
  75.0149 0.4 19
  75.029 1.7 82
  76.0243 1.2 58
  76.0347 2.6 126
  77.0445 20.6 999
  79.0585 0.5 24
  80.0298 0.5 24
  86.0161 0.5 24
  87.0264 1.5 72
  88.0225 3.1 150
  88.037 0.8 38
  89.0426 13.7 664
  90.0118 0.4 19
  90.0349 0.4 19
  90.0489 0.5 24
  99.0128 0.6 29
  100.0242 0.7 33
  103.0426 0.9 43
  104.0498 2.2 106
  114.0363 3 145
  115.0435 0.6 29
//