MassBank Record: MSBNK-BAFG-CSL2311108982
ACCESSION: MSBNK-BAFG-CSL2311108982
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0gbl-0920000000-6f551d9f72568d1deda2
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
43.0406 1.9 13
65.022 1.4 10
77.0446 13.6 98
80.0307 2.8 20
82.0431 3 21
89.0427 11.1 80
92.0282 16.9 122
103.0431 4 28
104.0521 138.3 999
107.0382 4.1 29
114.0337 3.1 22
116.0512 59.1 426
117.0591 2.1 15
128.0383 2.5 18
129.0462 4.1 29
131.0615 10.1 72
134.0473 3 21
139.0284 1.5 10
141.0462 86.4 624
142.0535 13.9 100
143.0616 53.4 385
153.0458 4.2 30
158.0719 2.4 17
166.0407 6.9 49
168.0568 107.1 773
169.0632 3.5 25
183.0673 23.5 169
185.0823 11.9 85
193.0502 15.1 109
195.0672 77.6 560
210.0777 37.7 272
212.0934 15.5 111
220.062 16.2 117
227.1033 5.5 39
237.0888 106 765
254.1156 17 122
//