ACCESSION: MSBNK-BAFG-CSL2311108938
RECORD_TITLE: Sildenafil; 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$NAME: Sildenafil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0a4i-7900000000-475f87ea1c62bdbb574c
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  42.0466 2.5 65
  43.0538 0.7 18
  51.0321 0.5 13
  56.0587 4.2 109
  58.0744 38.4 999
  66.0422 0.5 13
  67.0374 0.4 10
  68.0406 0.9 23
  69.0503 0.7 18
  70.0712 2.5 65
  75.0305 0.6 15
  77.0445 1.7 44
  78.0386 1.4 36
  79.0444 0.5 13
  80.0574 0.6 15
  81.0492 0.8 20
  83.0645 0.9 23
  84.0706 0.6 15
  89.0426 1 26
  90.0376 1.8 46
  91.0436 1.2 31
  92.0539 0.8 20
  93.0492 0.6 15
  94.0581 0.4 10
  95.0622 0.8 20
  99.0959 0.6 15
  101.0407 1.4 36
  102.0346 1.3 33
  103.045 1.2 31
  104.0515 1.4 36
  105.0452 1.3 33
  107.0618 0.4 10
  114.0361 1 26
  115.0517 1.4 36
  116.0349 0.5 13
  116.0493 1.7 44
  117.0491 2.1 54
  118.0393 0.5 13
  118.0574 0.6 15
  119.0348 0.5 13
  119.0641 0.4 10
  120.0457 0.8 20
  122.0346 0.5 13
  127.041 0.9 23
  128.0513 2.8 72
  128.0744 0.4 10
  129.0451 3.8 98
  130.0517 1.2 31
  131.0588 1.3 33
  132.0476 0.6 15
  133.0471 0.5 13
  136.0502 2.2 57
  140.0494 0.9 23
  141.0468 0.9 23
  142.051 1.2 31
  142.062 0.5 13
  143.0595 2.2 57
  144.0547 0.4 10
  144.0657 0.6 15
  145.0419 0.7 18
  145.0791 0.4 10
  153.0444 0.6 15
  154.0394 0.5 13
  154.0555 1.3 33
  155.0615 4.6 119
  156.0568 3.4 88
  157.0402 0.7 18
  157.0677 1 26
  158.0735 0.6 15
  159.0641 0.4 10
  166.0525 0.6 15
  167.049 0.6 15
  167.0627 0.5 13
  168.0607 1.4 36
  168.0762 0.4 10
  169.0569 1.2 31
  169.077 0.7 18
  170.0722 3 78
  171.0609 0.9 23
  171.0754 0.8 20
  173.0647 0.4 10
  179.062 0.6 15
  180.0565 0.7 18
  181.0641 0.7 18
  182.0535 1 26
  182.0691 0.9 23
  183.0572 1.3 33
  183.0742 0.9 23
  184.0516 0.8 20
  184.0787 0.8 20
  187.0629 0.5 13
  194.0721 0.5 13
  195.0652 1.2 31
  196.0786 1 26
  197.067 0.5 13
  197.0813 1.6 41
  198.0666 1.7 44
  207.0784 0.5 13
  211.06 2.3 59
  223.0634 0.8 20
  224.0662 0.6 15
  225.0785 2.8 72
  237.0738 0.5 13
  253.0743 0.5 13
//