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
  169 39 39
  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
  265 31 31
  279 12 12
  281 8 8
  283 63 63
  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
//