ACCESSION: MSBNK-BAFG-CSL2311108926
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a4i-6390000000-22088b8115ed06218d59
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  42.0462 2.2 40
  44.0604 0.7 12
  56.059 4.5 82
  58.0748 54.3 999
  69.053 0.9 16
  70.0716 5.8 106
  84.0725 1.2 22
  91.0554 0.6 11
  92.0501 0.8 14
  95.0617 1.2 22
  97.0797 1.3 23
  99.0954 3.7 68
  100.1023 1.4 25
  107.0626 0.6 11
  117.0503 0.7 12
  118.0549 1 18
  122.0362 0.7 12
  129.0455 0.8 14
  130.0604 0.8 14
  131.0598 1 18
  136.051 4.8 88
  145.0412 1 18
  146.0601 0.7 12
  155.0585 1.4 25
  156.0568 0.8 14
  157.0682 1.1 20
  158.0466 0.6 11
  158.0762 1 18
  159.0557 1 18
  166.0983 4.3 79
  168.0565 0.6 11
  169.0749 0.7 12
  170.073 1.3 23
  171.0799 1.5 27
  174.0667 0.7 12
  176.0826 0.6 11
  181.0709 0.7 12
  182.0682 0.6 11
  183.0599 1.8 33
  183.083 0.6 11
  184.056 1.1 20
  184.084 1.4 25
  185.0596 0.7 12
  185.0889 0.8 14
  186.0682 1.4 25
  195.0617 0.7 12
  196.0889 0.6 11
  197.083 2.9 53
  198.0653 1.4 25
  198.0887 2.7 49
  199.0747 1.3 23
  200.0829 0.9 16
  208.0789 0.6 11
  209.0562 0.8 14
  210.066 1 18
  211.0598 5 91
  211.0905 0.9 16
  212.0704 3.1 57
  212.1205 0.6 11
  213.0774 2.8 51
  214.086 0.8 14
  214.101 0.7 12
  223.0738 0.6 11
  225.0772 12.6 231
  226.0853 7.8 143
  227.0945 4.6 84
  227.1253 1 18
  228.117 0.6 11
  236.0684 0.6 11
  238.0969 2 36
  239.0599 4.9 90
  239.0906 3.2 58
  240.0659 0.7 12
  240.1035 1.7 31
  241.0742 1.6 29
  241.1053 1.1 20
  249.0802 0.9 16
  253.0712 9.5 174
  253.1146 1 18
  254.0798 10.9 200
  254.1236 0.7 12
  255.0928 3.1 57
  255.126 6.5 119
  256.1005 2.2 40
  267.0861 2.1 38
  267.1254 1 18
  268.0951 0.8 14
  269.102 1.1 20
  278.1179 1 18
  283.12 8 147
  284.1284 2.5 45
  285.1347 0.7 12
  299.1139 1.9 34
  312.1589 1.6 29
//