MassBank Record: MSBNK-BAFG-CSL2311108985
ACCESSION: MSBNK-BAFG-CSL2311108985
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0udr-0790000000-464b9e13107a0c251748
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
77.0432 7.9 55
80.0292 1.6 11
82.0441 1.9 13
89.0421 6.8 47
92.0274 9 62
103.0447 2.3 16
104.0516 51.2 356
107.0375 1.9 13
114.0343 2.4 16
116.0507 23.2 161
117.059 1.9 13
128.0403 1.5 10
129.045 3 20
131.0613 5.6 39
134.0479 1.8 12
141.0453 30.4 211
142.0527 8.5 59
143.0615 27 188
153.0469 2.3 16
158.0718 1.6 11
166.0392 2.8 19
168.0562 44.2 307
169.0635 1.9 13
183.0669 11.2 78
185.083 6.7 46
193.0499 7.1 49
195.0672 48.8 339
210.0776 26.3 183
212.0931 17.8 124
220.0631 10.4 72
227.1054 8.6 59
237.0884 143.4 999
254.1152 142 989
//