ACCESSION: MSBNK-Waters-WA000349
RECORD_TITLE: Spironolactone; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a59-0911000000-caeac21c2969449ab1c2
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  104 12 12
  107 999 999
  108 24 24
  109 110 110
  111 47 47
  113 12 12
  115 20 20
  117 55 55
  119 196 196
  121 74 74
  123 55 55
  125 31 31
  127 8 8
  128 16 16
  129 39 39
  131 118 118
  133 114 114
  135 71 71
  137 16 16
  141 35 35
  142 16 16
  143 137 137
  145 149 149
  147 106 106
  149 59 59
  153 16 16
  155 74 74
  157 106 106
  158 12 12
  159 86 86
  160 8 8
  161 74 74
  163 20 20
  165 20 20
  167 24 24
  169 137 137
  170 16 16
  171 67 67
  173 121 121
  175 47 47
  177 16 16
  179 31 31
  180 8 8
  181 51 51
  183 55 55
  184 701 701
  185 90 90
  186 8 8
  187 78 78
  188 12 12
  189 12 12
  191 8 8
  193 20 20
  195 55 55
  197 27 27
  199 59 59
  200 8 8
  201 12 12
  205 35 35
  207 24 24
  208 8 8
  209 39 39
  210 47 47
  211 20 20
  212 8 8
  213 16 16
  215 12 12
  217 8 8
  219 12 12
  221 24 24
  223 31 31
  225 16 16
  227 16 16
  232 8 8
  233 8 8
  235 24 24
  237 16 16
  239 12 12
  241 12 12
  245 8 8
  247 12 12
  249 12 12
  250 8 8
  251 8 8
  253 27 27
  254 8 8
  259 8 8
  261 12 12
  263 16 16
  264 12 12
  265 31 31
  267 8 8
  268 24 24
  269 8 8
  277 8 8
  279 12 12
  281 20 20
  283 43 43
  284 8 8
  287 8 8
  305 20 20
  323 31 31
  341 353 353
  342 74 74
  343 8 8
  363 8 8
  368 8 8
  375 12 12
  379 12 12
  383 8 8
  397 8 8
  417 16 16
  423 8 8
  434 16 16
  439 90 90
  440 24 24
  441 12 12
  455 16 16
//