MassBank Record: MSBNK-Waters-WA000354
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
//