MassBank Record: SM874903



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


ACCESSION: SM874903
RECORD_TITLE: Medroxyprogesteroneacetate; 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 8749

CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H34O4 CH$EXACT_MASS: 386.24571 CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 CH$LINK: CAS 71-58-9 CH$LINK: CHEBI 6716 CH$LINK: KEGG C08150 CH$LINK: PUBCHEM CID:6279 CH$LINK: INCHIKEY PSGAAPLEWMOORI-PEINSRQWSA-N CH$LINK: CHEMSPIDER 6043
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 12.468 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.2316 MS$FOCUSED_ION: PRECURSOR_M/Z 387.253 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$SPLASH: splash10-009i-2947000000-2c9190ea372fd54323e9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0181 C3H3O+ 1 55.0178 3.97 55.0544 C4H7+ 1 55.0542 3.95 59.0493 C3H7O+ 1 59.0491 2.64 61.0286 C2H5O2+ 1 61.0284 2.87 67.0543 C5H7+ 1 67.0542 1.52 69.0337 C4H5O+ 1 69.0335 2.84 69.0699 C5H9+ 1 69.0699 0.51 77.0388 C6H5+ 1 77.0386 3.29 79.0542 C6H7+ 1 79.0542 -0.15 81.0335 C5H5O+ 1 81.0335 0.38 81.0699 C6H9+ 1 81.0699 -0.01 83.0491 C5H7O+ 1 83.0491 -0.03 85.0648 C5H9O+ 1 85.0648 0.32 91.0541 C7H7+ 1 91.0542 -1.26 93.0699 C7H9+ 1 93.0699 -0.2 95.0491 C6H7O+ 1 95.0491 -0.21 95.0855 C7H11+ 1 95.0855 -0.29 97.0648 C6H9O+ 1 97.0648 -0.21 99.0804 C6H11O+ 1 99.0804 -0.44 105.0699 C8H9+ 1 105.0699 0.19 107.0855 C8H11+ 1 107.0855 0.2 108.0569 C7H8O+ 1 108.057 -0.78 109.0647 C7H9O+ 1 109.0648 -0.42 109.1012 C8H13+ 1 109.1012 0.21 111.0804 C7H11O+ 1 111.0804 -0.05 117.0698 C9H9+ 1 117.0699 -0.37 119.0855 C9H11+ 1 119.0855 -0.03 121.0646 C8H9O+ 1 121.0648 -1.21 121.1012 C9H13+ 1 121.1012 -0.08 123.0804 C8H11O+ 1 123.0804 -0.13 125.0963 C8H13O+ 1 125.0961 1.78 129.0699 C10H9+ 1 129.0699 -0.19 131.0854 C10H11+ 1 131.0855 -1.03 133.1012 C10H13+ 1 133.1012 -0.13 135.0804 C9H11O+ 1 135.0804 -0.43 135.1168 C10H15+ 1 135.1168 -0.37 137.096 C9H13O+ 1 137.0961 -0.47 139.1117 C9H15O+ 1 139.1117 -0.2 141.0702 C11H9+ 1 141.0699 2.55 142.078 C11H10+ 1 142.0777 2.16 143.0856 C11H11+ 1 143.0855 0.27 144.0931 C11H12+ 1 144.0934 -1.69 145.1011 C11H13+ 1 145.1012 -0.47 147.1167 C11H15+ 1 147.1168 -0.58 149.0961 C10H13O+ 1 149.0961 0.39 149.1326 C11H17+ 1 149.1325 0.64 151.1118 C10H15O+ 1 151.1117 0.25 155.0855 C12H11+ 1 155.0855 -0.02 156.0933 C12H12+ 1 156.0934 -0.39 157.1011 C12H13+ 1 157.1012 -0.27 158.1087 C12H14+ 1 158.109 -1.88 159.0803 C11H11O+ 1 159.0804 -1.12 159.1168 C12H15+ 1 159.1168 -0.12 161.096 C11H13O+ 1 161.0961 -0.88 161.1324 C12H17+ 1 161.1325 -0.46 163.1117 C11H15O+ 1 163.1117 -0.54 163.1481 C12H19+ 1 163.1481 -0.22 165.1271 C11H17O+ 1 165.1274 -1.5 169.1013 C13H13+ 1 169.1012 0.72 170.109 C13H14+ 1 170.109 0.2 171.1168 C13H15+ 1 171.1168 -0.31 173.096 C12H13O+ 1 173.0961 -0.48 173.1325 C13H17+ 1 173.1325 -0.09 174.1405 C13H18+ 1 174.1403 1.07 175.1118 C12H15O+ 1 175.1117 0.35 175.1481 C13H19+ 1 175.1481 0.13 177.1273 C12H17O+ 1 177.1274 -0.3 177.1637 C13H21+ 1 177.1638 -0.18 181.1011 C14H13+ 1 181.1012 -0.19 182.1087 C14H14+ 1 182.109 -1.51 183.1169 C14H15+ 1 183.1168 0.27 184.1244 C14H16+ 1 184.1247 -1.29 185.1324 C14H17+ 1 185.1325 -0.27 187.1118 C13H15O+ 1 187.1117 0.06 187.148 C14H19+ 1 187.1481 -0.48 189.1273 C13H17O+ 1 189.1274 -0.47 189.1639 C14H21+ 1 189.1638 0.78 191.143 C13H19O+ 1 191.143 -0.26 195.1169 C15H15+ 1 195.1168 0.32 196.1243 C15H16+ 1 196.1247 -1.92 197.1325 C15H17+ 1 197.1325 -0.03 198.1398 C15H18+ 1 198.1403 -2.32 199.1481 C15H19+ 1 199.1481 0.01 201.1276 C14H17O+ 1 201.1274 1.24 201.1638 C15H21+ 1 201.1638 0.36 203.1431 C14H19O+ 1 203.143 0.37 203.1794 C15H23+ 1 203.1794 -0.35 205.1586 C14H21O+ 1 205.1587 -0.33 207.1168 C16H15+ 1 207.1168 0.1 209.1322 C16H17+ 1 209.1325 -1.24 211.1481 C16H19+ 1 211.1481 -0.09 213.1273 C15H17O+ 1 213.1274 -0.58 213.1636 C16H21+ 1 213.1638 -0.83 214.1351 C15H18O+ 1 214.1352 -0.33 215.143 C15H19O+ 1 215.143 -0.17 215.1795 C16H23+ 1 215.1794 0.43 217.1588 C15H21O+ 1 217.1587 0.52 221.1325 C17H17+ 1 221.1325 0 223.1477 C17H19+ 1 223.1481 -2.07 224.1557 C17H20+ 1 224.156 -1.15 225.1638 C17H21+ 1 225.1638 0.1 226.1712 C17H22+ 1 226.1716 -1.63 227.143 C16H19O+ 1 227.143 -0.15 227.1792 C17H23+ 1 227.1794 -0.93 229.1589 C16H21O+ 1 229.1587 1.03 231.1743 C16H23O+ 1 231.1743 -0.38 233.1541 C15H21O2+ 1 233.1536 2.06 235.1477 C18H19+ 1 235.1481 -1.88 237.1637 C18H21+ 1 237.1638 -0.4 238.1709 C18H22+ 1 238.1716 -3 239.1429 C17H19O+ 1 239.143 -0.57 239.18 C18H23+ 1 239.1794 2.33 241.1589 C17H21O+ 1 241.1587 0.75 241.1947 C18H25+ 1 241.1951 -1.63 243.174 C17H23O+ 1 243.1743 -1.34 245.1899 C17H25O+ 1 245.19 -0.35 249.1634 C19H21+ 1 249.1638 -1.58 251.1795 C19H23+ 1 251.1794 0.36 252.1877 C19H24+ 1 252.1873 1.65 253.1585 C18H21O+ 1 253.1587 -0.83 255.1746 C18H23O+ 1 255.1743 0.96 257.1535 C17H21O2+ 1 257.1536 -0.22 265.195 C20H25+ 1 265.1951 -0.12 266.203 C20H26+ 1 266.2029 0.3 267.1741 C19H23O+ 1 267.1743 -1.08 267.2107 C20H27+ 1 267.2107 -0.19 269.1901 C19H25O+ 1 269.19 0.56 275.1629 C17H23O3+ 1 275.1642 -4.48 281.1898 C20H25O+ 1 281.19 -0.54 281.2269 C21H29+ 1 281.2264 1.71 283.2057 C20H27O+ 1 283.2056 0.15 284.2137 C20H28O+ 1 284.2135 0.65 285.2213 C20H29O+ 1 285.2213 0.19 291.2108 C22H27+ 1 291.2107 0.36 301.2167 C20H29O2+ 1 301.2162 1.68 303.2321 C20H31O2+ 1 303.2319 0.69 309.2213 C22H29O+ 1 309.2213 0.14 317.1749 C19H25O4+ 1 317.1747 0.43 327.2319 C22H31O2+ 1 327.2319 0.03 345.2424 C22H33O3+ 1 345.2424 0.02 387.253 C24H35O4+ 1 387.253 0 PK$NUM_PEAK: 141 PK$PEAK: m/z int. rel.int. 55.0181 117198.8 1 55.0544 356078.6 5 59.0493 79705.4 1 61.0286 91065 1 67.0543 1472709.6 24 69.0337 70015.7 1 69.0699 475057.8 7 77.0388 83817.5 1 79.0542 966673.6 16 81.0335 96484.8 1 81.0699 1456519.4 24 83.0491 2997756.8 50 85.0648 355322.4 5 91.0541 624395 10 93.0699 2108608 35 95.0491 520390.8 8 95.0855 3533908.8 59 97.0648 24094342 402 99.0804 753080.3 12 105.0699 2164698 36 107.0855 1940895.8 32 108.0569 236634.5 3 109.0647 1058494 17 109.1012 1374050 22 111.0804 2399263.2 40 117.0698 419169.3 7 119.0855 2321736.2 38 121.0646 548057.6 9 121.1012 1202195.8 20 123.0804 45001784 751 125.0963 105319.8 1 129.0699 290242.2 4 131.0854 1470780.9 24 133.1012 2189320.8 36 135.0804 811350 13 135.1168 970984.6 16 137.096 5238769 87 139.1117 85972.4 1 141.0702 88108.5 1 142.078 82801.3 1 143.0856 1238312 20 144.0931 93557.8 1 145.1011 4352189 72 147.1167 4050924 67 149.0961 340858.1 5 149.1326 490631 8 151.1118 424298.7 7 155.0855 538263.1 8 156.0933 332984.9 5 157.1011 1696440.5 28 158.1087 106318.4 1 159.0803 145171.6 2 159.1168 2307005.8 38 161.096 466552.8 7 161.1324 2707571 45 163.1117 750402.5 12 163.1481 782534.2 13 165.1271 73261.5 1 169.1013 1101623.5 18 170.109 67645.9 1 171.1168 3207828.8 53 173.096 267424.6 4 173.1325 4593700.5 76 174.1405 130564.6 2 175.1118 1250804 20 175.1481 6240289 104 177.1273 1115693.4 18 177.1637 89209.7 1 181.1011 246722.8 4 182.1087 235160.6 3 183.1169 1084852 18 184.1244 86902.9 1 185.1324 1850190 30 187.1118 897129.1 14 187.148 2287212 38 189.1273 1519871.4 25 189.1639 499364.1 8 191.143 715510.4 11 195.1169 593398.4 9 196.1243 67184.8 1 197.1325 1627614.9 27 198.1398 260051.1 4 199.1481 1785692.1 29 201.1276 271519.4 4 201.1638 770898.8 12 203.1431 1199852.5 20 203.1794 317882.8 5 205.1586 2562868.5 42 207.1168 93416.3 1 209.1322 642255.6 10 211.1481 1415256.9 23 213.1273 439682.7 7 213.1636 872050.8 14 214.1351 4903721.5 81 215.143 1749347.1 29 215.1795 100376.4 1 217.1588 1030276.2 17 221.1325 446340.6 7 223.1477 370794.9 6 224.1557 148517 2 225.1638 1822692.6 30 226.1712 146871.3 2 227.143 439543.5 7 227.1792 1747513.8 29 229.1589 115688.2 1 231.1743 372028.8 6 233.1541 64114.2 1 235.1477 155869.7 2 237.1637 220067 3 238.1709 78303.2 1 239.1429 367733.7 6 239.18 450393.7 7 241.1589 270027.5 4 241.1947 139092.5 2 243.174 552829.1 9 245.1899 650823.2 10 249.1634 312250.6 5 251.1795 1007839.5 16 252.1877 68987.3 1 253.1585 334423.8 5 255.1746 85671.1 1 257.1535 2305747.8 38 265.195 696031.4 11 266.203 1812677.1 30 267.1741 314198.2 5 267.2107 6272048.5 104 269.1901 1269910 21 275.1629 71740.5 1 281.1898 126429.5 2 281.2269 223572.7 3 283.2057 2138317 35 284.2137 1720395.8 28 285.2213 14479552 241 291.2108 1014476.8 16 301.2167 79955.2 1 303.2321 397333 6 309.2213 4369486 72 317.1749 91538.2 1 327.2319 36001520 601 345.2424 435101.2 7 387.253 59813392 999 //