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
  243 8 8
  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
//