MassBank Record: MSBNK-Waters-WA000350
ACCESSION: MSBNK-Waters-WA000350
RECORD_TITLE: Spironolactone; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-052f-0933000000-46775cc0738c6d0086d9
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
107 999 999
108 94 94
109 71 71
113 8 8
117 8 8
119 67 67
123 39 39
131 74 74
133 55 55
135 55 55
137 16 16
141 12 12
143 129 129
145 125 125
147 78 78
148 8 8
149 39 39
151 8 8
153 8 8
155 55 55
157 67 67
159 74 74
161 74 74
163 35 35
165 16 16
167 27 27
169 149 149
171 59 59
173 153 153
174 20 20
175 74 74
176 12 12
177 16 16
179 27 27
181 35 35
183 31 31
185 27 27
187 204 204
188 31 31
189 8 8
193 20 20
195 31 31
197 31 31
199 78 78
200 16 16
201 20 20
205 90 90
207 24 24
209 47 47
210 55 55
211 27 27
213 31 31
217 8 8
219 12 12
221 27 27
223 35 35
225 24 24
227 39 39
228 8 8
229 8 8
231 8 8
235 16 16
237 20 20
239 20 20
241 20 20
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245 16 16
247 12 12
248 8 8
249 16 16
250 8 8
251 16 16
253 20 20
257 12 12
259 24 24
261 20 20
263 31 31
265 78 78
266 16 16
267 20 20
268 27 27
269 12 12
271 8 8
277 16 16
279 27 27
281 31 31
283 110 110
284 16 16
287 16 16
295 27 27
297 12 12
305 67 67
306 12 12
323 94 94
324 16 16
339 8 8
341 748 748
342 176 176
343 24 24
363 8 8
375 24 24
379 8 8
380 8 8
384 8 8
417 27 27
418 8 8
434 27 27
435 8 8
439 102 102
440 24 24
441 12 12
455 12 12
//