MassBank Record: SM874102



 Drospirenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM874102
RECORD_TITLE: Drospirenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8741

CH$NAME: Drospirenone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H30O3 CH$EXACT_MASS: 366.21949 CH$SMILES: CC12CCC3C(C4CC4C4=CC(=O)CCC34C)C1C1CC1C21CCC(=O)O1 CH$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 CH$LINK: CAS 67392-87-4 CH$LINK: PUBCHEM CID:12803450 CH$LINK: INCHIKEY METQSPRSQINEEU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 11266927
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.463 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.2158 MS$FOCUSED_ION: PRECURSOR_M/Z 367.2268 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014i-4927000000-359623571b311466b817 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.14 55.0544 C4H7+ 1 55.0542 3.05 65.0387 C5H5+ 1 65.0386 1.92 67.0543 C5H7+ 1 67.0542 1.41 69.0336 C4H5O+ 1 69.0335 1.63 69.0699 C5H9+ 1 69.0699 0.95 71.0491 C4H7O+ 1 71.0491 -0.2 77.0386 C6H5+ 1 77.0386 0.82 79.0542 C6H7+ 1 79.0542 0.14 81.0699 C6H9+ 1 81.0699 0.09 83.0491 C5H7O+ 1 83.0491 -0.03 85.0284 C4H5O2+ 1 85.0284 -0.21 85.0648 C5H9O+ 1 85.0648 0.32 91.0542 C7H7+ 1 91.0542 -0.09 93.0699 C7H9+ 1 93.0699 -0.12 95.0491 C6H7O+ 1 95.0491 -0.12 95.0855 C7H11+ 1 95.0855 -0.21 97.0648 C6H9O+ 1 97.0648 -0.13 99.044 C5H7O2+ 1 99.0441 -0.75 103.0543 C8H7+ 1 103.0542 0.42 105.0699 C8H9+ 1 105.0699 -0.03 107.049 C7H7O+ 1 107.0491 -1.22 107.0855 C8H11+ 1 107.0855 -0.09 109.0648 C7H9O+ 1 109.0648 0 109.1011 C8H13+ 1 109.1012 -0.77 111.0441 C6H7O2+ 1 111.0441 -0.05 111.0804 C7H11O+ 1 111.0804 -0.46 115.0543 C9H7+ 1 115.0542 0.47 116.062 C9H8+ 1 116.0621 -0.45 117.0699 C9H9+ 1 117.0699 -0.05 119.0855 C9H11+ 1 119.0855 -0.23 121.0648 C8H9O+ 1 121.0648 -0.21 121.1012 C9H13+ 1 121.1012 0.11 123.0804 C8H11O+ 1 123.0804 -0.06 125.0597 C7H9O2+ 1 125.0597 -0.04 128.062 C10H8+ 1 128.0621 -0.31 129.0698 C10H9+ 1 129.0699 -0.43 130.0777 C10H10+ 1 130.0777 0.26 131.0855 C10H11+ 1 131.0855 -0.21 133.0647 C9H9O+ 1 133.0648 -0.41 133.1012 C10H13+ 1 133.1012 -0.13 135.0804 C9H11O+ 1 135.0804 -0.31 135.1167 C10H15+ 1 135.1168 -0.71 136.0883 C9H12O+ 1 136.0883 0.44 137.0595 C8H9O2+ 1 137.0597 -1.41 137.096 C9H13O+ 1 137.0961 -0.36 141.0698 C11H9+ 1 141.0699 -0.7 142.0777 C11H10+ 1 142.0777 0.12 143.0855 C11H11+ 1 143.0855 -0.16 144.0933 C11H12+ 1 144.0934 -0.42 145.0647 C10H9O+ 1 145.0648 -0.52 145.1011 C11H13+ 1 145.1012 -0.37 147.0804 C10H11O+ 1 147.0804 -0.52 147.1168 C11H15+ 1 147.1168 0.15 149.0961 C10H13O+ 1 149.0961 0.18 151.0753 C9H11O2+ 1 151.0754 -0.4 151.1117 C10H15O+ 1 151.1117 -0.26 153.0698 C12H9+ 1 153.0699 -0.47 153.091 C9H13O2+ 1 153.091 -0.14 154.0776 C12H10+ 1 154.0777 -0.84 155.0855 C12H11+ 1 155.0855 -0.12 156.0934 C12H12+ 1 156.0934 0.49 157.1012 C12H13+ 1 157.1012 -0.07 158.1088 C12H14+ 1 158.109 -1.5 159.0804 C11H11O+ 1 159.0804 -0.07 159.1168 C12H15+ 1 159.1168 -0.03 160.0882 C11H12O+ 1 160.0883 -0.14 161.0961 C11H13O+ 1 161.0961 -0.21 161.1323 C12H17+ 1 161.1325 -1.31 163.0753 C10H11O2+ 1 163.0754 -0.39 163.1118 C11H15O+ 1 163.1117 0.21 165.0697 C13H9+ 1 165.0699 -1.29 165.091 C10H13O2+ 1 165.091 0.21 167.0856 C13H11+ 1 167.0855 0.59 167.1067 C10H15O2+ 1 167.1067 0.07 168.0935 C13H12+ 1 168.0934 1.07 169.1011 C13H13+ 1 169.1012 -0.45 170.1088 C13H14+ 1 170.109 -1.05 171.0805 C12H11O+ 1 171.0804 0.45 171.1168 C13H15+ 1 171.1168 -0.22 173.0961 C12H13O+ 1 173.0961 0.14 173.1324 C13H17+ 1 173.1325 -0.18 175.1117 C12H15O+ 1 175.1117 -0.35 177.091 C11H13O2+ 1 177.091 -0.17 177.1272 C12H17O+ 1 177.1274 -0.99 179.0855 C14H11+ 1 179.0855 -0.23 179.1065 C11H15O2+ 1 179.1067 -1.15 180.0931 C14H12+ 1 180.0934 -1.14 181.1011 C14H13+ 1 181.1012 -0.27 182.1094 C14H14+ 1 182.109 2.34 183.0805 C13H11O+ 1 183.0804 0.15 183.1169 C14H15+ 1 183.1168 0.43 184.1244 C14H16+ 1 184.1247 -1.54 185.0961 C13H13O+ 1 185.0961 0.27 185.1324 C14H17+ 1 185.1325 -0.19 187.1117 C13H15O+ 1 187.1117 -0.11 187.1483 C14H19+ 1 187.1481 0.66 189.0906 C12H13O2+ 1 189.091 -2.12 189.1273 C13H17O+ 1 189.1274 -0.23 191.1067 C12H15O2+ 1 191.1067 0.34 193.1013 C15H13+ 1 193.1012 0.67 194.1092 C15H14+ 1 194.109 0.85 195.1169 C15H15+ 1 195.1168 0.16 197.0961 C14H13O+ 1 197.0961 0.09 197.1325 C15H17+ 1 197.1325 0.04 199.1118 C14H15O+ 1 199.1117 0.44 199.1481 C15H19+ 1 199.1481 -0.07 201.091 C13H13O2+ 1 201.091 0.06 201.1274 C14H17O+ 1 201.1274 0.02 203.1069 C13H15O2+ 1 203.1067 1.16 203.1431 C14H19O+ 1 203.143 0.22 205.1013 C16H13+ 1 205.1012 0.8 205.1222 C13H17O2+ 1 205.1223 -0.37 206.109 C16H14+ 1 206.109 0.16 207.1168 C16H15+ 1 207.1168 -0.12 208.1246 C16H16+ 1 208.1247 -0.39 209.0962 C15H13O+ 1 209.0961 0.41 209.1324 C16H17+ 1 209.1325 -0.21 211.1117 C15H15O+ 1 211.1117 -0.12 211.148 C16H19+ 1 211.1481 -0.45 213.1273 C15H17O+ 1 213.1274 -0.65 215.1064 C14H15O2+ 1 215.1067 -1.05 215.1429 C15H19O+ 1 215.143 -0.52 217.1223 C14H17O2+ 1 217.1223 0.13 219.1164 C17H15+ 1 219.1168 -2.06 219.1381 C14H19O2+ 1 219.138 0.6 220.1249 C17H16+ 1 220.1247 1.02 221.1324 C17H17+ 1 221.1325 -0.27 223.1118 C16H15O+ 1 223.1117 0.3 223.148 C17H19+ 1 223.1481 -0.36 225.1272 C16H17O+ 1 225.1274 -0.95 225.1639 C17H21+ 1 225.1638 0.57 227.143 C16H19O+ 1 227.143 -0.29 229.1221 C15H17O2+ 1 229.1223 -0.73 231.1169 C18H15+ 1 231.1168 0.3 231.1379 C15H19O2+ 1 231.138 -0.41 233.132 C18H17+ 1 233.1325 -1.95 235.1483 C18H19+ 1 235.1481 0.58 237.1273 C17H17O+ 1 237.1274 -0.56 237.164 C18H21+ 1 237.1638 1.01 239.1431 C17H19O+ 1 239.143 0.26 241.1222 C16H17O2+ 1 241.1223 -0.35 241.1589 C17H21O+ 1 241.1587 1 243.1379 C16H19O2+ 1 243.138 -0.18 247.1481 C19H19+ 1 247.1481 0.03 249.1641 C19H21+ 1 249.1638 1.36 251.1429 C18H19O+ 1 251.143 -0.52 251.1788 C19H23+ 1 251.1794 -2.49 253.1589 C18H21O+ 1 253.1587 0.74 255.1378 C17H19O2+ 1 255.138 -0.69 257.1534 C17H21O2+ 1 257.1536 -0.93 261.1635 C20H21+ 1 261.1638 -1.14 263.1432 C19H19O+ 1 263.143 0.56 263.1791 C20H23+ 1 263.1794 -1.21 265.1585 C19H21O+ 1 265.1587 -0.9 267.1744 C19H23O+ 1 267.1743 0.18 269.1538 C18H21O2+ 1 269.1536 0.59 269.1899 C19H25O+ 1 269.19 -0.23 271.1695 C18H23O2+ 1 271.1693 0.86 275.143 C20H19O+ 1 275.143 -0.22 275.1791 C21H23+ 1 275.1794 -1.36 276.1873 C21H24+ 1 276.1873 0.26 279.1384 C19H19O2+ 1 279.138 1.75 279.1745 C20H23O+ 1 279.1743 0.4 281.1534 C19H21O2+ 1 281.1536 -0.83 283.1697 C19H23O2+ 1 283.1693 1.69 285.1849 C19H25O2+ 1 285.1849 -0.1 287.1797 C22H23+ 1 287.1794 0.82 289.159 C21H21O+ 1 289.1587 0.99 289.195 C22H25+ 1 289.1951 -0.41 291.1743 C21H23O+ 1 291.1743 -0.24 293.1531 C20H21O2+ 1 293.1536 -1.74 295.1693 C20H23O2+ 1 295.1693 0.06 303.2104 C23H27+ 1 303.2107 -1.08 305.1899 C22H25O+ 1 305.19 -0.32 307.1694 C21H23O2+ 1 307.1693 0.34 307.2055 C22H27O+ 1 307.2056 -0.58 309.1849 C21H25O2+ 1 309.1849 -0.13 313.1949 C24H25+ 1 313.1951 -0.61 321.1851 C22H25O2+ 1 321.1849 0.61 321.2209 C23H29O+ 1 321.2213 -1.12 323.1999 C22H27O2+ 1 323.2006 -1.91 331.2055 C24H27O+ 1 331.2056 -0.31 349.2161 C24H29O2+ 1 349.2162 -0.31 367.2269 C24H31O3+ 1 367.2268 0.27 PK$NUM_PEAK: 185 PK$PEAK: m/z int. rel.int. 55.018 803487.1 6 55.0544 666930.2 5 65.0387 412634.6 3 67.0543 4103911.8 35 69.0336 440139.8 3 69.0699 968626.6 8 71.0491 273985 2 77.0386 327961.7 2 79.0542 4250143.5 37 81.0699 3998754.5 34 83.0491 6814019.5 59 85.0284 720427.6 6 85.0648 342749.4 2 91.0542 4428515.5 38 93.0699 7665671 66 95.0491 765564.1 6 95.0855 2047890.9 17 97.0648 31949520 278 99.044 482422.9 4 103.0543 199259.9 1 105.0699 7559937.5 65 107.049 539474.5 4 107.0855 5681165.5 49 109.0648 2463570.5 21 109.1011 536205.4 4 111.0441 3797005.2 33 111.0804 660232.5 5 115.0543 281493.5 2 116.062 203642.4 1 117.0699 2941550.2 25 119.0855 5421441 47 121.0648 2726034 23 121.1012 1325720.1 11 123.0804 4144717 36 125.0597 678022.7 5 128.062 617563.8 5 129.0698 2540676.2 22 130.0777 122383.5 1 131.0855 7970396.5 69 133.0647 637777 5 133.1012 2849090.8 24 135.0804 4001110 34 135.1167 657276.4 5 136.0883 240694 2 137.0595 255956 2 137.096 590935.1 5 141.0698 1036928.4 9 142.0777 872738.1 7 143.0855 6522545 56 144.0933 427297 3 145.0647 504247.4 4 145.1011 4464878.5 38 147.0804 3542622.2 30 147.1168 959195.3 8 149.0961 4334095.5 37 151.0753 660053.2 5 151.1117 211023 1 153.0698 346019.2 3 153.091 1454913.6 12 154.0776 250145.9 2 155.0855 2626187.8 22 156.0934 760763.9 6 157.1012 5010740 43 158.1088 215931 1 159.0804 3715037.8 32 159.1168 4285024 37 160.0882 245759.9 2 161.0961 1505808.1 13 161.1323 401687.5 3 163.0753 256053.1 2 163.1118 382861.7 3 165.0697 495519.2 4 165.091 760941.5 6 167.0856 661114.6 5 167.1067 241837.3 2 168.0935 366578.3 3 169.1011 3377671.8 29 170.1088 205418.5 1 171.0805 518357.9 4 171.1168 6525781 56 173.0961 1927279.9 16 173.1324 1294670.6 11 175.1117 912990.2 7 177.091 2936036.5 25 177.1272 487617.3 4 179.0855 599128.9 5 179.1065 290478 2 180.0931 361033.7 3 181.1011 1462493.1 12 182.1094 489543.6 4 183.0805 324142.5 2 183.1169 2876760.8 25 184.1244 117962.8 1 185.0961 1192923.5 10 185.1324 2113648.5 18 187.1117 1203570.4 10 187.1483 333107.2 2 189.0906 189069 1 189.1273 838593.9 7 191.1067 430231 3 193.1013 974668.4 8 194.1092 293471.5 2 195.1169 2639554.5 22 197.0961 632631.5 5 197.1325 4292869 37 199.1118 1270354.2 11 199.1481 594476.4 5 201.091 117528.2 1 201.1274 1492020.5 12 203.1069 410931 3 203.1431 207535.6 1 205.1013 388627.2 3 205.1222 272254.4 2 206.109 328183.8 2 207.1168 787625.6 6 208.1246 186801.8 1 209.0962 123832.6 1 209.1324 1400533.6 12 211.1117 707617.4 6 211.148 1100443 9 213.1273 1173993.8 10 215.1064 352428.5 3 215.1429 877385.5 7 217.1223 492008.2 4 219.1164 445033.3 3 219.1381 959475.8 8 220.1249 195909.6 1 221.1324 1570364.4 13 223.1118 299151.9 2 223.148 952910.9 8 225.1272 645625.1 5 225.1639 552816.4 4 227.143 694057.9 6 229.1221 304577.2 2 231.1169 120949.6 1 231.1379 1361709.9 11 233.132 559728 4 235.1483 1162104.1 10 237.1273 614473.6 5 237.164 509748.3 4 239.1431 2256126 19 241.1222 226899.2 1 241.1589 430555.4 3 243.1379 286753 2 247.1481 565225.8 4 249.1641 433721.9 3 251.1429 570716.8 4 251.1788 384398.9 3 253.1589 1077199 9 255.1378 431800.5 3 257.1534 1827705.4 15 261.1635 393794 3 263.1432 119524.2 1 263.1791 219722.2 1 265.1585 548421.9 4 267.1744 331079.3 2 269.1538 336788.7 2 269.1899 122107 1 271.1695 125678.3 1 275.143 125898.3 1 275.1791 240021.9 2 276.1873 242246.4 2 279.1384 178719.5 1 279.1745 288510.7 2 281.1534 255693.2 2 283.1697 440767.3 3 285.1849 320953.2 2 287.1797 280977.1 2 289.159 116595.3 1 289.195 947124.5 8 291.1743 211853.5 1 293.1531 380168.3 3 295.1693 1118012.5 9 303.2104 123828.4 1 305.1899 315066.5 2 307.1694 116249.3 1 307.2055 1255408.8 10 309.1849 191943.8 1 313.1949 454924 3 321.1851 233683 2 321.2209 574754.5 5 323.1999 226275.5 1 331.2055 1304706.6 11 349.2161 3799897 33 367.2269 114671840 999 //