MassBank Record: MSBNK-Waters-WA000351
ACCESSION: MSBNK-Waters-WA000351
RECORD_TITLE: Spironolactone; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-0429000000-2b19f8d56c9b84f5abbc
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
107 212 212
109 12 12
123 16 16
125 8 8
133 8 8
135 12 12
137 12 12
143 12 12
145 16 16
153 8 8
155 16 16
157 8 8
158 8 8
159 16 16
161 16 16
163 8 8
165 12 12
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171 8 8
173 43 43
175 20 20
179 12 12
181 8 8
183 8 8
187 106 106
188 12 12
195 8 8
199 20 20
205 59 59
209 16 16
210 8 8
213 8 8
223 8 8
227 12 12
235 8 8
237 8 8
241 12 12
245 8 8
253 8 8
259 8 8
261 8 8
263 8 8
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279 12 12
281 8 8
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284 20 20
287 8 8
295 8 8
297 8 8
305 39 39
306 12 12
323 90 90
324 24 24
341 999 999
342 243 243
343 31 31
357 12 12
375 31 31
417 24 24
418 8 8
434 20 20
439 35 35
//