ACCESSION: MSBNK-BAFG-CSL23111012510
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 130 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$NAME: Tadalafil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₁₉N₃O₄
CH$EXACT_MASS: 389.1376
CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3
CH$LINK: CAS 171596-29-5
CH$LINK: INCHIKEY WOXKDUGGOYFFRN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.801 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 390.1448
MS$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$SPLASH: splash10-0ufr-1940000000-7ba521849f968c50939d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0222 1.6 124
  63.0225 0.4 31
  75.024 0.7 54
  77.0385 3.4 265
  89.0378 1.7 132
  101.0391 0.7 54
  103.0549 0.5 39
  113.041 0.5 39
  115.0547 6 468
  116.0502 0.4 31
  127.0554 0.8 62
  128.0498 0.5 39
  128.0623 0.4 31
  130.0649 0.5 39
  138.0474 0.6 46
  139.0552 1.2 93
  140.0499 1.3 101
  141.055 0.6 46
  149.0405 0.6 46
  150.047 3.7 288
  151.0551 8.1 632
  152.062 2.4 187
  153.0595 0.9 70
  162.0482 0.4 31
  163.053 2.6 202
  164.0607 1.2 93
  166.0648 0.7 54
  167.0734 1 78
  168.068 0.5 39
  174.0506 0.9 70
  175.0559 2.9 226
  176.0634 11.2 874
  177.0594 5.5 429
  178.0656 0.9 70
  186.0459 0.5 39
  187.0545 2.2 171
  188.0596 1.4 109
  189.06 0.6 46
  189.0723 0.9 70
  190.0665 1.9 148
  191.0736 1.4 109
  201.0576 2.5 195
  202.0658 7 546
  203.0745 12.8 999
  204.0796 6.9 538
  214.067 1.3 101
//