MassBank Record: SM873901



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


ACCESSION: SM873901
RECORD_TITLE: Medroxyprogesterone; 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 8739

CH$NAME: Medroxyprogesterone CH$NAME: 17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$NAME: 17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H32O3 CH$EXACT_MASS: 344.23514 CH$SMILES: CC1CC2C3CCC(O)(C(C)=O)C3(C)CCC2C2(C)CCC(=O)C=C12 CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: PUBCHEM CID:541103 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 471209
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 12.203 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 345.2421 MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 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$SPLASH: splash10-006t-3916000000-f1b704b4b765820320e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.018 C3H3O+ 1 55.0178 3.42 55.0544 C4H7+ 1 55.0542 4.02 67.0543 C5H7+ 1 67.0542 0.95 69.0335 C4H5O+ 1 69.0335 0.52 69.07 C5H9+ 1 69.0699 1.17 77.0387 C6H5+ 1 77.0386 1.41 79.0542 C6H7+ 1 79.0542 -0.05 81.0699 C6H9+ 1 81.0699 -0.01 83.0491 C5H7O+ 1 83.0491 -0.3 85.0647 C5H9O+ 1 85.0648 -0.76 87.044 C4H7O2+ 1 87.0441 -0.46 91.0542 C7H7+ 1 91.0542 0.16 93.0698 C7H9+ 1 93.0699 -0.69 95.0491 C6H7O+ 1 95.0491 -0.77 95.0855 C7H11+ 1 95.0855 -0.29 97.0648 C6H9O+ 1 97.0648 -0.29 99.0803 C6H11O+ 1 99.0804 -1.14 105.0698 C8H9+ 1 105.0699 -0.46 107.0855 C8H11+ 1 107.0855 0.13 109.0647 C7H9O+ 1 109.0648 -0.56 109.1011 C8H13+ 1 109.1012 -0.35 111.0805 C7H11O+ 1 111.0804 0.15 117.0698 C9H9+ 1 117.0699 -0.44 119.0855 C9H11+ 1 119.0855 -0.23 121.0647 C8H9O+ 1 121.0648 -0.9 121.1012 C9H13+ 1 121.1012 -0.21 123.0804 C8H11O+ 1 123.0804 -0.25 125.0962 C8H13O+ 1 125.0961 0.81 129.0695 C10H9+ 1 129.0699 -2.67 131.0855 C10H11+ 1 131.0855 -0.21 133.1011 C10H13+ 1 133.1012 -0.7 135.0803 C9H11O+ 1 135.0804 -0.76 135.1168 C10H15+ 1 135.1168 -0.15 137.096 C9H13O+ 1 137.0961 -0.58 143.0854 C11H11+ 1 143.0855 -1.22 145.1011 C11H13+ 1 145.1012 -0.37 147.0803 C10H11O+ 1 147.0804 -0.94 147.1167 C11H15+ 1 147.1168 -0.58 149.0962 C10H13O+ 1 149.0961 0.59 149.1325 C11H17+ 1 149.1325 -0.08 151.1117 C10H15O+ 1 151.1117 -0.26 155.0856 C12H11+ 1 155.0855 0.18 157.1011 C12H13+ 1 157.1012 -0.36 159.1168 C12H15+ 1 159.1168 -0.22 161.0961 C11H13O+ 1 161.0961 -0.12 161.1324 C12H17+ 1 161.1325 -0.36 163.1117 C11H15O+ 1 163.1117 -0.35 163.1481 C12H19+ 1 163.1481 -0.31 165.1274 C11H17O+ 1 165.1274 -0.21 169.1012 C13H13+ 1 169.1012 -0.09 171.1167 C13H15+ 1 171.1168 -0.49 173.1324 C13H17+ 1 173.1325 -0.26 175.1118 C12H15O+ 1 175.1117 0.18 175.1481 C13H19+ 1 175.1481 -0.05 177.1273 C12H17O+ 1 177.1274 -0.3 183.1168 C14H15+ 1 183.1168 -0.15 185.0959 C13H13O+ 1 185.0961 -1.22 185.1325 C14H17+ 1 185.1325 -0.03 187.1119 C13H15O+ 1 187.1117 0.87 187.148 C14H19+ 1 187.1481 -0.64 189.1273 C13H17O+ 1 189.1274 -0.71 189.1637 C14H21+ 1 189.1638 -0.51 191.1431 C13H19O+ 1 191.143 0.06 195.1168 C15H15+ 1 195.1168 -0.31 197.1323 C15H17+ 1 197.1325 -0.88 199.1481 C15H19+ 1 199.1481 -0.3 201.1638 C15H21+ 1 201.1638 0.21 203.1428 C14H19O+ 1 203.143 -0.99 203.1795 C15H23+ 1 203.1794 0.47 205.1587 C14H21O+ 1 205.1587 0.11 207.1178 C16H15+ 1 207.1168 4.6 209.1323 C16H17+ 1 209.1325 -1.02 211.1482 C16H19+ 1 211.1481 0.2 213.1271 C15H17O+ 1 213.1274 -1.29 213.1635 C16H21+ 1 213.1638 -1.47 214.1351 C15H18O+ 1 214.1352 -0.48 215.1431 C15H19O+ 1 215.143 0.12 217.1589 C15H21O+ 1 217.1587 0.94 221.1324 C17H17+ 1 221.1325 -0.34 223.1476 C17H19+ 1 223.1481 -2.34 225.164 C17H21+ 1 225.1638 0.78 227.1431 C16H19O+ 1 227.143 0.39 227.1794 C17H23+ 1 227.1794 0.08 229.159 C16H21O+ 1 229.1587 1.16 231.1743 C16H23O+ 1 231.1743 -0.38 235.1484 C18H19+ 1 235.1481 0.97 237.1637 C18H21+ 1 237.1638 -0.47 239.1426 C17H19O+ 1 239.143 -1.78 239.1794 C18H23+ 1 239.1794 0.03 241.1577 C17H21O+ 1 241.1587 -4 241.1954 C18H25+ 1 241.1951 1.54 243.1743 C17H23O+ 1 243.1743 -0.21 245.1897 C17H25O+ 1 245.19 -1.03 251.1797 C19H23+ 1 251.1794 0.91 253.1586 C18H21O+ 1 253.1587 -0.41 255.1741 C18H23O+ 1 255.1743 -0.96 257.1535 C17H21O2+ 1 257.1536 -0.46 257.19 C18H25O+ 1 257.19 -0.02 259.2058 C18H27O+ 1 259.2056 0.61 265.1949 C20H25+ 1 265.1951 -0.7 266.2028 C20H26+ 1 266.2029 -0.39 267.1741 C19H23O+ 1 267.1743 -1.08 267.2106 C20H27+ 1 267.2107 -0.31 269.1897 C19H25O+ 1 269.19 -1.03 271.2056 C19H27O+ 1 271.2056 -0.3 273.1843 C18H25O2+ 1 273.1849 -2.35 275.1641 C17H23O3+ 1 275.1642 -0.27 281.2271 C21H29+ 1 281.2264 2.58 283.2061 C20H27O+ 1 283.2056 1.55 284.2133 C20H28O+ 1 284.2135 -0.42 285.2214 C20H29O+ 1 285.2213 0.29 287.2002 C19H27O2+ 1 287.2006 -1.13 291.2109 C22H27+ 1 291.2107 0.46 299.2374 C21H31O+ 1 299.2369 1.63 303.2318 C20H31O2+ 1 303.2319 -0.31 309.2213 C22H29O+ 1 309.2213 0.04 327.2319 C22H31O2+ 1 327.2319 0.13 345.2424 C22H33O3+ 1 345.2424 0.02 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 55.018 285527.4 2 55.0544 412595.7 3 67.0543 1894711.9 14 69.0335 142377.8 1 69.07 880729.6 6 77.0387 171688.4 1 79.0542 1455671.6 11 81.0699 1735839 13 83.0491 3144332.2 24 85.0647 290655.4 2 87.044 424548.8 3 91.0542 882107.8 6 93.0698 2827761.8 22 95.0491 808775.2 6 95.0855 3844034 30 97.0648 48537320 383 99.0803 365045.5 2 105.0698 2476091.5 19 107.0855 2378087 18 109.0647 1337175.8 10 109.1011 1119122.2 8 111.0805 829248.9 6 117.0698 477805.9 3 119.0855 2987496.5 23 121.0647 544261.9 4 121.1012 1852472 14 123.0804 109552400 865 125.0962 154274.3 1 129.0695 285043.1 2 131.0855 1479777 11 133.1011 2269691.5 17 135.0803 1174845 9 135.1168 861198.2 6 137.096 5774269.5 45 143.0854 1178125.2 9 145.1011 2918121.8 23 147.0803 309562.8 2 147.1167 2459613 19 149.0962 885657.6 6 149.1325 542928.2 4 151.1117 400014.1 3 155.0856 394600.9 3 157.1011 1327104 10 159.1168 1911147.1 15 161.0961 770510.8 6 161.1324 1743784 13 163.1117 1610488.2 12 163.1481 306965.8 2 165.1274 151979.6 1 169.1012 744534.7 5 171.1167 1840016.8 14 173.1324 3378771.5 26 175.1118 1243169 9 175.1481 1898918.8 15 177.1273 1647218 13 183.1168 838298.4 6 185.0959 162708 1 185.1325 1835103.6 14 187.1119 728652.6 5 187.148 1665943.2 13 189.1273 1509377.8 11 189.1637 591506.5 4 191.1431 1335402.2 10 195.1168 434073.6 3 197.1323 1475848 11 199.1481 1602808.9 12 201.1638 433454 3 203.1428 1057714.6 8 203.1795 144110.5 1 205.1587 1469308.8 11 207.1178 127090.7 1 209.1323 421936.1 3 211.1482 1127381.1 8 213.1271 428225.7 3 213.1635 816288.1 6 214.1351 995338.8 7 215.1431 1804416.2 14 217.1589 778209.6 6 221.1324 149377.8 1 223.1476 364982.5 2 225.164 1081005.2 8 227.1431 167002.9 1 227.1794 1333656.4 10 229.159 562694.4 4 231.1743 517100.7 4 235.1484 161301.5 1 237.1637 404119.2 3 239.1426 821924 6 239.1794 490865.6 3 241.1577 171497 1 241.1954 128341.9 1 243.1743 388554.8 3 245.1897 351389 2 251.1797 1023729 8 253.1586 286576.2 2 255.1741 333989.5 2 257.1535 2606349.8 20 257.19 366294.5 2 259.2058 302308.5 2 265.1949 305468.6 2 266.2028 407577.8 3 267.1741 284635.3 2 267.2106 3423095 27 269.1897 1021098.2 8 271.2056 131349.9 1 273.1843 152308.8 1 275.1641 1924698.4 15 281.2271 162743.2 1 283.2061 822620.6 6 284.2133 698451 5 285.2214 2744336.5 21 287.2002 248167.7 1 291.2109 753098.6 5 299.2374 335783.3 2 303.2318 354226.4 2 309.2213 2805859 22 327.2319 4376427.5 34 345.2424 126418304 999 //