ACCESSION: MSBNK-BAFG-CSL23111012507
RECORD_TITLE: Tadalafil; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-1930000000-3ea20fb38beb5744a88f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  50.0145 0.6 63
  51.0226 1.9 201
  63.0237 0.6 63
  65.0377 0.6 63
  74.0144 0.6 63
  75.0229 0.8 85
  77.0388 3.6 382
  87.0252 0.5 53
  89.0387 2.3 244
  98.0151 0.4 42
  99.0216 0.5 53
  101.0405 0.6 63
  102.0474 0.4 42
  113.0397 0.9 95
  114.0469 0.8 85
  115.0541 4.8 510
  116.0516 0.4 42
  125.0384 0.8 85
  126.046 0.8 85
  127.0558 0.7 74
  128.0516 1.1 116
  130.0638 0.5 53
  139.0535 1 106
  140.0495 1.8 191
  141.0606 0.8 85
  149.0396 1.9 201
  150.0468 5.4 573
  151.0542 6.1 648
  152.0589 2.4 255
  153.0562 0.8 85
  162.0385 0.5 53
  163.0542 3.1 329
  164.053 0.9 95
  166.0639 0.4 42
  174.0436 1.3 138
  175.0548 3.9 414
  176.0615 9.4 999
  177.0572 4.1 435
  178.0655 0.9 95
  187.0537 1.9 201
  188.0495 1.2 127
  189.0622 0.6 63
  190.0652 1 106
  191.0684 0.5 53
  201.0565 4.7 499
  202.065 6.4 680
  203.0747 7.3 775
  204.0826 3.5 371
  214.0622 0.9 95
  215.0743 0.4 42
//