ACCESSION: MSBNK-BAFG-CSL23111012502
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-1960000000-4ee3341d2c77f0fa4e80
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.0227 1.9 83
  63.0221 0.4 17
  77.0388 4.5 198
  89.0388 1.5 66
  101.0389 0.5 22
  102.0447 0.4 17
  103.0533 0.6 26
  105.0337 0.5 22
  115.0537 8.1 358
  116.0481 0.6 26
  127.0539 0.5 22
  128.0487 0.7 30
  130.0645 1.4 61
  135.0432 1.2 53
  138.038 0.4 17
  139.0548 0.8 35
  140.0489 1.6 70
  141.0564 1 44
  142.0667 1.1 48
  150.0472 1.4 61
  151.0549 4.8 212
  152.0601 1.8 79
  153.0562 0.5 22
  154.0662 0.5 22
  163.0551 2 88
  164.0626 1.5 66
  165.0714 0.8 35
  166.0668 0.9 39
  167.0693 1.1 48
  168.0671 1.8 79
  169.0756 1.4 61
  175.0532 1.9 83
  176.0615 9.5 419
  177.0628 5.2 229
  178.0645 1.5 66
  178.0863 0.5 22
  179.0706 0.4 17
  180.0826 0.5 22
  187.0534 1.3 57
  188.0553 1.1 48
  189.0685 1.8 79
  190.0659 2.3 101
  191.0733 3.7 163
  192.0825 0.5 22
  201.0558 1.3 57
  202.0674 4.9 216
  203.0729 15.3 676
  204.0797 22.6 999
  205.0909 0.5 22
  214.0652 2.2 97
  215.074 1.3 57
  216.0785 1 44
  217.0856 0.7 30
  232.0769 0.5 22
//