ACCESSION: MSBNK-Athens_Univ-AU280802
RECORD_TITLE: Drospirenone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2808

CH$NAME: Drospirenone
CH$NAME: (1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5`-oxolane]-2`,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₀O₃
CH$EXACT_MASS: 366.2194948
CH$SMILES: [H][C@@]12[C@@H]3C[C@@H]3[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H]2C[C@H]2C2=CC(=O)CC[C@]12C
CH$IUPAC: InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
CH$LINK: CAS 67392-87-4
CH$LINK: CHEBI 50838
CH$LINK: KEGG D03917
CH$LINK: PUBCHEM CID:68873
CH$LINK: INCHIKEY METQSPRSQINEEU-HXCATZOESA-N
CH$LINK: CHEMSPIDER 62105
CH$LINK: COMPTOX DTXSID7046465

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.552 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 367.2273
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0119000000-0a72aeff478c4bf47d0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0796 C8H11O+ 1 123.0804 -6.66
  131.0848 C10H11+ 1 131.0855 -5.17
  133.1004 C10H13+ 1 133.1012 -5.53
  135.0793 C9H11O+ 1 135.0804 -8.39
  143.0842 C11H11+ 1 143.0855 -9.23
  145.1002 C11H13+ 1 145.1012 -6.94
  147.0793 C10H11O+ 1 147.0804 -8.02
  149.095 C10H13O+ 1 149.0961 -7.09
  153.0899 C9H13O2+ 1 153.091 -7.52
  157.1002 C12H13+ 1 157.1012 -6.23
  159.0793 C11H11O+ 1 159.0804 -7.46
  159.1158 C12H15+ 1 159.1168 -6.22
  161.095 C11H13O+ 1 161.0961 -6.82
  165.0901 C10H13O2+ 1 165.091 -5.59
  169.1002 C13H13+ 1 169.1012 -6.04
  171.1156 C13H15+ 1 171.1168 -6.93
  173.0951 C12H13O+ 1 173.0961 -5.67
  175.1105 C12H15O+ 1 175.1117 -6.96
  177.0903 C11H13O2+ 1 177.091 -3.75
  183.1156 C14H15+ 1 183.1168 -6.53
  185.0946 C13H13O+ 1 185.0961 -7.89
  185.131 C14H17+ 1 185.1325 -8.05
  187.1103 C13H15O+ 1 187.1117 -7.45
  189.1266 C13H17O+ 1 189.1274 -4.28
  195.1158 C15H15+ 1 195.1168 -5.36
  197.1315 C15H17+ 1 197.1325 -5.19
  199.1106 C14H15O+ 1 199.1117 -5.68
  201.1261 C14H17O+ 1 201.1274 -6.34
  209.1316 C16H17+ 1 209.1325 -4
  211.1474 C16H19+ 1 211.1481 -3.56
  213.1268 C15H17O+ 1 213.1274 -2.92
  215.1423 C15H19O+ 1 215.143 -3.5
  217.1214 C14H17O2+ 1 217.1223 -4.08
  219.137 C14H19O2+ 1 219.138 -4.2
  221.1318 C17H17+ 1 221.1325 -2.84
  227.1416 C16H19O+ 1 227.143 -6.3
  231.1372 C15H19O2+ 1 231.138 -3.43
  235.1474 C18H19+ 1 235.1481 -2.92
  239.1425 C17H19O+ 1 239.143 -2.28
  253.1585 C18H21O+ 1 253.1587 -0.89
  257.1531 C17H21O2+ 1 257.1536 -1.86
  258.1574 C16[13]CH21O2+ 1 258.1575 -0.59
  289.1941 C22H25+ 1 289.1951 -3.55
  295.1691 C20H23O2+ 1 295.1693 -0.67
  307.205 C22H27O+ 1 307.2056 -2.18
  321.2207 C23H29O+ 1 321.2213 -1.72
  331.2055 C24H27O+ 1 331.2056 -0.42
  349.2164 C24H29O2+ 1 349.2162 0.48
  350.2194 C23[13]CH29O2+ 1 350.2201 -2.05
  367.2273 C24H31O3+ 1 367.2268 1.53
  368.2305 C23[13]CH31O3+ 1 368.2307 -0.49
  369.2331 C22[13]C2H31O3+ 1 369.234 -2.58
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  123.0796 8332 6
  131.0848 13420 10
  133.1004 8104 6
  135.0793 16540 13
  143.0842 12336 10
  145.1002 13148 10
  147.0793 10116 8
  149.095 21136 17
  153.0899 24600 20
  157.1002 15660 12
  159.0793 11656 9
  159.1158 11272 9
  161.095 8488 6
  165.0901 8104 6
  169.1002 8576 6
  171.1156 17988 14
  173.0951 10168 8
  175.1105 8724 7
  177.0903 15620 12
  183.1156 9420 7
  185.0946 8864 7
  185.131 10032 8
  187.1103 9752 7
  189.1266 10116 8
  195.1158 9800 7
  197.1315 21532 17
  199.1106 10976 8
  201.1261 8520 6
  209.1316 6480 5
  211.1474 8184 6
  213.1268 10864 8
  215.1423 20656 16
  217.1214 6524 5
  219.137 12800 10
  221.1318 10668 8
  227.1416 8684 7
  231.1372 13652 11
  235.1474 6876 5
  239.1425 25572 20
  253.1585 11400 9
  257.1531 27588 22
  258.1574 7404 6
  289.1941 7188 5
  295.1691 14804 12
  307.205 17384 14
  321.2207 10320 8
  331.2055 22092 17
  349.2164 70996 57
  350.2194 18452 15
  367.2273 1228240 999
  368.2305 248508 202
  369.2331 28692 23
//