ACCESSION: MSBNK-BAFG-CSL23111012513
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-1950000000-0619fe284b5d6ee2fb04
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.0222 1.5 88
  75.0231 0.5 29
  76.0272 0.4 23
  77.0384 4.8 282
  89.0374 1.5 88
  101.0405 0.5 29
  102.0487 0.5 29
  114.0471 0.9 52
  115.0536 7 411
  125.0392 0.5 29
  126.0431 0.6 35
  127.0521 0.5 29
  128.0493 0.9 52
  130.0635 1 58
  135.0427 0.6 35
  139.0526 0.9 52
  140.0498 1.7 99
  141.0571 0.6 35
  142.0645 0.8 47
  150.0472 2.7 158
  151.0557 6.5 381
  152.062 1.8 105
  153.06 0.6 35
  163.0533 1.9 111
  164.0572 1.6 94
  165.0697 0.8 47
  166.0642 0.8 47
  167.0678 0.7 41
  168.0694 1.4 82
  169.0789 0.6 35
  174.0521 0.5 29
  175.0557 2.3 135
  176.0628 10.8 634
  177.0589 5.5 323
  178.0713 1.3 76
  187.0569 1.7 99
  188.0593 1.1 64
  189.0674 1.9 111
  190.0659 2.7 158
  191.0744 1.9 111
  192.078 0.6 35
  201.0598 1.6 94
  202.0643 7.2 423
  203.0736 17 999
  204.0817 14.5 852
  214.0665 1.3 76
  215.0712 0.5 29
  216.0836 0.6 35
  217.0878 0.4 23
  232.0753 0.5 29
//