MassBank Record: WA000353



 Spironolactone; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 52-01-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 17.160 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //