ACCESSION: MSBNK-BAFG-CSL23111012499
RECORD_TITLE: Tadalafil; 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$NAME: Tadalafil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0j5i-0590000000-8d223e3f9feab0f23d57
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  77.0384 1.4 41
  79.0542 0.9 26
  99.0537 1.2 35
  105.0335 0.6 17
  115.0554 1.2 35
  130.0669 2.2 64
  135.0444 22 646
  142.0661 1.4 41
  154.0691 0.8 23
  165.0675 0.7 20
  167.0598 0.8 23
  167.0697 0.4 11
  168.0708 0.4 11
  169.0761 33.6 987
  170.0587 2.5 73
  183.0906 0.4 11
  189.071 1 29
  191.0737 1.4 41
  192.0795 2 58
  193.0855 0.9 26
  195.0662 0.6 17
  197.0696 8.5 249
  204.0824 18.2 534
  205.0895 14.8 434
  206.0983 3.7 108
  214.0572 0.5 14
  215.0743 0.4 11
  216.081 4.1 120
  217.0898 1.4 41
  218.1035 0.7 20
  220.0763 1.8 52
  232.0769 12.4 364
  233.0825 7.2 211
  234.094 1.8 52
  240.1165 5.4 158
  244.0776 1.8 52
  246.092 0.5 14
  250.0846 2.6 76
  261.0692 0.5 14
  261.081 0.9 26
  262.0877 34 999
  263.0967 2.2 64
  264.103 3.3 96
  268.1092 1.6 47
  272.0677 0.8 23
  274.0876 13.2 387
  302.0802 2.3 67
//