ACCESSION: MSBNK-BAFG-CSL2311108925
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 110 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$NAME: Sildenafil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₀N₆O₄S
CH$EXACT_MASS: 474.2049
CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
CH$LINK: CAS 139755-83-2
CH$LINK: INCHIKEY BNRNXUUZRGQAQC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 7.283 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 475.2122
MS$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$SPLASH: splash10-0a4i-8920000000-7af266ea813c01b826b9
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  42.0498 2.6 53
  43.0533 0.6 12
  44.0615 0.8 16
  56.0582 4.8 98
  58.074 48.9 999
  66.0435 0.5 10
  68.0424 1 20
  69.0559 0.7 14
  70.0704 2.7 55
  77.0436 0.9 18
  78.0381 0.9 18
  80.0529 0.8 16
  81.0487 0.6 12
  83.07 0.6 12
  84.0705 0.8 16
  89.0374 0.6 12
  90.0378 1 20
  91.0509 0.8 16
  92.0493 0.6 12
  93.0463 0.7 14
  95.0612 0.6 12
  97.0806 0.7 14
  99.0951 0.8 16
  100.1055 0.5 10
  101.0407 0.9 18
  102.0362 1.2 24
  103.0442 1.4 28
  104.0508 1.6 32
  105.0475 1.1 22
  114.036 0.8 16
  115.0507 0.8 16
  116.0448 1.9 38
  117.0447 1.7 34
  118.0538 0.7 14
  119.0467 1 20
  120.0484 1 20
  127.0424 0.7 14
  128.0517 2.5 51
  129.0458 2.4 49
  130.0547 1.1 22
  131.0588 0.8 16
  132.0501 0.6 12
  136.0535 2.3 46
  140.0495 1 20
  141.0463 0.6 12
  142.0512 1.2 24
  143.0583 2.5 51
  144.0311 0.6 12
  144.0593 0.8 16
  145.0409 0.8 16
  145.0712 0.5 10
  153.0468 0.5 10
  154.0529 0.9 18
  154.0642 0.7 14
  155.0609 3 61
  156.0566 2.8 57
  156.0777 0.6 12
  157.0406 1.1 22
  157.0638 1.4 28
  158.0471 0.5 10
  167.0609 0.6 12
  168.0692 0.5 10
  169.0661 1.3 26
  170.0727 3.1 63
  171.0645 1.2 24
  171.0817 1.4 28
  179.0627 0.7 14
  180.055 0.9 18
  181.0591 0.9 18
  182.0593 0.6 12
  182.0744 1 20
  183.0569 2.2 44
  184.0485 1.4 28
  184.0816 1.7 34
  185.0823 1.2 24
  186.0645 1.5 30
  193.0644 0.6 12
  194.0701 0.8 16
  195.064 1.2 24
  196.0727 1.3 26
  197.083 2.7 55
  198.064 2.1 42
  199.0625 0.5 10
  199.0794 0.6 12
  208.0511 0.8 16
  210.0525 0.5 10
  211.0582 2.5 51
  212.0624 0.6 12
  213.0644 0.5 10
  213.0808 0.5 10
  224.0735 1.2 24
  225.0744 6.2 126
  226.0913 1.1 22
  227.0914 1.4 28
  237.0733 0.6 12
  238.0859 0.6 12
  239.0947 1.2 24
  253.0724 1.8 36
//