ACCESSION: MSBNK-BAFG-CSL23111012501
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-2920000000-89113ac51c808999e877
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0161 0.9 96
  51.0226 2.1 225
  63.0232 0.8 85
  65.0384 0.6 64
  74.0139 0.9 96
  75.022 1.1 118
  76.0307 0.6 64
  77.0382 4.5 483
  87.0212 0.6 64
  89.0375 2.6 279
  98.0161 0.6 64
  99.0238 0.6 64
  101.0401 0.8 85
  102.0466 0.8 85
  113.0384 1.2 128
  114.0479 0.6 64
  115.0542 3.3 354
  116.0515 0.6 64
  125.0364 1 107
  126.0467 1.4 150
  127.0496 1 107
  128.051 0.5 53
  130.0655 0.5 53
  139.0534 1.5 161
  140.0498 1.7 182
  141.0525 0.7 75
  149.0401 1.8 193
  150.046 8.8 945
  151.0533 6.6 708
  152.0614 3 322
  153.0543 0.5 53
  162.0474 0.7 75
  163.0538 3.4 365
  164.0483 1.4 150
  165.0683 0.4 42
  167.0633 0.5 53
  174.0469 2.1 225
  175.0528 4.7 504
  176.0615 9.3 999
  177.0565 3.9 418
  186.0453 0.4 42
  187.054 1.6 171
  188.0533 0.8 85
  190.0638 1.3 139
  201.0563 4.2 451
  202.0647 7.2 773
  203.0734 6.1 655
  204.0793 2.1 225
//