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MassBank Record: WA002490

Sildenafil; LC-ESI-Q; MS; NEG; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002490
RECORD_TITLE: Sildenafil; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Sildenafil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N6O4S
CH$EXACT_MASS: 474.20492
CH$SMILES: CCOc(c4)c(cc(c4)S(=O)(=O)N(C3)CCN(C)C3)C(N1)=Nc(c(CCC)2)c(n(C)n2)C(=O)1
CH$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
CH$LINK: COMPTOX DTXSID6023579

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.640 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-00di-0100900000-398a72d04126c0bd9137
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115 20 20
  122 12 12
  123 12 12
  127 12 12
  135 16 16
  153 27 27
  157 16 16
  166 39 39
  171 39 39
  173 16 16
  175 16 16
  179 16 16
  213 24 24
  214 16 16
  273 16 16
  311 12 12
  391 31 31
  473 999 999
  474 302 302
  475 102 102
  476 24 24
//

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