MassBank Record: MSBNK-Waters-WA002490
ACCESSION: MSBNK-Waters-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
//
system version 2.2.6-SNAPSHOT