ACCESSION: MSBNK-BAFG-CSL2311108929
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0pc0-3290000000-1907e5d12d4d78766253
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  42.0481 1.7 39
  44.0605 1 23
  56.0592 4.2 97
  58.0744 43.2 999
  69.0543 0.9 20
  70.0715 6.3 145
  77.0481 0.5 11
  84.0724 1.8 41
  95.0598 0.6 13
  97.0796 1.4 32
  98.0858 0.5 11
  99.0948 7.3 168
  100.1013 3.7 85
  101.1109 0.5 11
  117.0467 0.4 9
  130.0618 0.5 11
  131.0595 0.8 18
  136.0527 3 69
  143.0608 0.6 13
  145.0431 1 23
  146.0665 0.5 11
  155.0628 0.7 16
  156.0518 0.4 9
  156.0686 0.6 13
  157.0642 0.6 13
  158.0732 0.8 18
  159.0567 0.8 18
  164.0857 0.7 16
  166.0986 5.1 117
  168.0641 0.7 16
  169.0757 0.6 13
  171.0795 1.5 34
  172.0469 0.5 11
  174.0669 0.6 13
  176.0826 0.5 11
  181.0644 0.6 13
  182.0697 1.1 25
  183.0611 1.3 30
  183.0933 0.4 9
  184.0554 0.6 13
  184.0893 0.5 11
  185.0586 0.4 9
  185.073 0.5 11
  186.0713 1.5 34
  193.0371 0.5 11
  193.1096 0.7 16
  195.0821 0.8 18
  197.0807 1.6 37
  198.0838 1.8 41
  198.0994 0.6 13
  199.0726 1.1 25
  199.0972 0.7 16
  200.0809 1.1 25
  200.1144 0.9 20
  210.0553 0.4 9
  210.1018 0.5 11
  211.0619 2.6 60
  211.0942 1.1 25
  212.0691 2.3 53
  212.0922 0.5 11
  212.1106 0.6 13
  213.0789 2.6 60
  214.0919 1.4 32
  222.064 0.5 11
  223.0752 0.9 20
  224.0832 1.5 34
  225.0782 8.5 196
  226.0869 6.7 154
  227.0921 4.6 106
  227.1333 0.9 20
  228.1114 1.8 41
  236.0787 0.5 11
  237.0825 0.9 20
  238.0775 0.6 13
  238.0988 1.6 37
  239.057 2.7 62
  239.0778 0.6 13
  239.0946 2.5 57
  240.064 1.2 27
  240.102 3.7 85
  241.0704 2.9 67
  241.1104 0.9 20
  242.0777 0.6 13
  242.1317 0.5 11
  249.0874 0.6 13
  253.0734 9.9 228
  253.1101 0.9 20
  254.0806 18.5 427
  254.1225 0.6 13
  255.0919 3.5 80
  255.1257 13.1 302
  256.0913 1.5 34
  256.1061 1.6 37
  267.0899 3.7 85
  267.1277 1 23
  268.0923 0.6 13
  268.1109 1 23
  269.0994 1.2 27
  269.1418 0.7 16
  278.1183 2.1 48
  279.1267 0.8 18
  281.1007 0.8 18
  281.1218 0.5 11
  282.1098 1.2 27
  283.1203 30.3 700
  284.1284 8.6 198
  285.1355 1.7 39
  296.122 0.9 20
  297.1462 0.7 16
  299.1157 6.4 148
  311.1318 0.5 11
  311.1556 0.7 16
  312.1619 4.2 97
  331.0907 0.5 11
//