ACCESSION: MSBNK-BAFG-CSL23111012508
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-02t9-0490000000-89da04660b3eccd8d1ca
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  77.0384 0.7 20
  79.0535 0.6 17
  99.0538 0.6 17
  115.0521 0.7 20
  127.0514 0.6 17
  130.0645 2.9 86
  135.0445 24.9 742
  142.0654 1 29
  154.0681 1 29
  169.0764 25.6 763
  170.0596 1.5 44
  170.0718 0.5 14
  180.0828 0.5 14
  183.0935 1 29
  189.0714 0.5 14
  191.0748 1 29
  192.0835 2 59
  193.079 0.9 26
  193.0951 0.5 14
  195.0571 0.4 11
  197.0715 8.1 241
  203.0756 1.1 32
  204.0813 11.7 348
  205.0898 10.2 304
  206.0962 3.2 95
  216.0849 3 89
  217.0876 0.8 23
  218.0992 0.5 14
  219.0806 0.5 14
  220.0779 1.3 38
  225.0708 0.5 14
  232.077 9.4 280
  233.0837 8.4 250
  234.092 2.3 68
  240.114 14.6 435
  244.0762 1.7 50
  247.0759 0.7 20
  250.0868 6.2 184
  261.0767 0.8 23
  262.0869 33.5 999
  263.0939 5.9 175
  264.1052 5.6 166
  268.1093 27.5 820
  272.0724 0.6 17
  274.0875 11.8 351
  302.0808 8.1 241
  390.1447 3 89
//