ACCESSION: MSBNK-Waters-WA000354
RECORD_TITLE: Spironolactone; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-00l6-0008900000-97ad0b903935bdf56df7
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  100 12 12
  104 8 8
  111 8 8
  136 16 16
  160 8 8
  172 20 20
  184 8 8
  186 8 8
  208 8 8
  214 35 35
  228 8 8
  278 8 8
  284 24 24
  286 8 8
  294 12 12
  295 12 12
  297 16 16
  304 8 8
  305 12 12
  311 8 8
  312 12 12
  316 47 47
  317 12 12
  326 8 8
  327 8 8
  336 8 8
  338 16 16
  341 999 999
  342 247 247
  343 16 16
  363 8 8
  366 8 8
  375 106 106
  376 27 27
  392 82 82
  393 20 20
  394 12 12
  417 584 584
  418 133 133
  419 47 47
  420 20 20
  434 768 768
  435 180 180
  436 74 74
  437 16 16
  439 20 20
  458 8 8
//