ACCESSION: MSBNK-Waters-WA000353
RECORD_TITLE: Spironolactone; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Spironolactone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₂O₄S
CH$EXACT_MASS: 416.20213
CH$SMILES: C(C23[H])(SC(C)=O)CC(C(C2([H])CCC(C(C5)(OC(=O)C5)4)(C3([H])CC4)C)(C)1)=CC(=O)CC1
CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
CH$LINK: CAS 52-01-7
CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N
CH$LINK: COMPTOX DTXSID6034186

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 17.160 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$SPLASH: splash10-0006-0009000000-ef1b685219a136ac2a85
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  198 8 8
  283 8 8
  341 999 999
  342 243 243
  343 35 35
  364 8 8
  375 59 59
  376 20 20
  392 8 8
  417 27 27
  418 8 8
  434 63 63
  435 12 12
  439 8 8
//