ACCESSION: MSBNK-BAFG-CSL2311108936
RECORD_TITLE: Sildenafil; 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$NAME: Sildenafil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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-9700000000-aec036ef9406d8b9a152
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0471 2.6 120
  43.0536 1 46
  53.022 1 46
  56.0567 2.5 115
  58.0739 21.6 999
  65.043 0.6 27
  66.0407 0.7 32
  70.0724 1.1 50
  75.0266 1.2 55
  76.0278 0.8 37
  77.0442 1.3 60
  78.039 0.7 32
  80.0546 0.6 27
  81.0486 0.6 27
  83.0651 0.5 23
  88.0257 1 46
  89.0441 1 46
  90.0366 1.4 64
  91.045 0.4 18
  92.0544 1 46
  101.0412 1 46
  102.0375 2.1 97
  103.0465 1.3 60
  104.0501 0.7 32
  105.0471 0.8 37
  114.0354 1 46
  115.0415 0.7 32
  116.0414 0.7 32
  116.0521 0.8 37
  117.0466 1.2 55
  118.0542 0.5 23
  120.0467 0.6 27
  127.0423 1 46
  128.0486 1.7 78
  129.0466 2.5 115
  130.0399 0.5 23
  130.0542 0.6 27
  140.0481 0.8 37
  141.0569 0.4 18
  142.0481 0.5 23
  142.0559 0.7 32
  143.0611 0.9 41
  145.0418 0.4 18
  145.0707 0.5 23
  152.0486 0.5 23
  153.0429 0.6 27
  154.0587 0.6 27
  155.0595 1.8 83
  156.0528 1.9 87
  157.042 0.4 18
  157.0657 0.9 41
  166.0592 0.7 32
  167.0623 1 46
  168.059 0.7 32
  169.0607 0.7 32
  170.0711 1 46
  171.088 0.5 23
  182.0593 0.6 27
  183.0598 0.5 23
  184.0485 0.5 23
  195.0707 0.4 18
  198.0699 0.8 37
  207.0692 0.8 37
//
