MassBank Record: AU107602

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Methylprednisolone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107602
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1076

CH$NAME: Methylprednisolone CH$NAME: methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H30O5 CH$EXACT_MASS: 374.2093241 CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: CHEBI 6888 CH$LINK: KEGG D00407 CH$LINK: LIPIDMAPS LMST02030178 CH$LINK: PUBCHEM CID:6741 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N CH$LINK: CHEMSPIDER 6485 CH$LINK: COMPTOX DTXSID7023300
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 8.590 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$FOCUSED_ION: BASE_PEAK 375.219 MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0k9i-0696000000-003c4527b983cf71aefd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0858 C9H11+ 1 119.0855 1.95 121.0649 C8H9O+ 1 121.0648 0.96 121.1017 C9H13+ 1 121.1012 4.43 123.082 C8H11O+ 1 123.0804 12.6 125.0605 C7H9O2+ 1 125.0597 5.95 127.0749 C7H11O2+ 1 127.0754 -3.45 129.071 C10H9+ 1 129.0699 8.42 131.0855 C10H11+ 1 131.0855 -0.17 133.066 C9H9O+ 1 133.0648 8.96 133.1013 C10H13+ 1 133.1012 0.67 135.0808 C9H11O+ 1 135.0804 2.93 136.084 C8[13]CH11O+ 1 136.0843 -2.56 137.0584 C8H9O2+ 1 137.0597 -9.57 137.097 C9H13O+ 1 137.0961 6.31 139.076 C8H11O2+ 1 139.0754 4.58 143.0857 C11H11+ 1 143.0855 1.37 145.0648 C10H9O+ 1 145.0648 -0.18 145.1012 C11H13+ 1 145.1012 0.14 146.0717 C10H10O+ 1 146.0726 -6.4 147.0803 C10H11O+ 1 147.0804 -1.17 147.1166 C11H15+ 1 147.1168 -1.26 148.0841 C9[13]CH11O+ 1 148.0843 -1.38 149.0963 C10H13O+ 1 149.0961 1.6 150.099 C9[13]CH13O+ 1 150.1 -6.8 151.075 C9H11O2+ 1 151.0754 -2.08 151.1115 C10H15O+ 1 151.1117 -1.6 153.0904 C9H13O2+ 1 153.091 -3.76 155.072 C8H11O3+ 1 155.0703 11.36 157.0876 C8H13O3+ 1 157.0859 10.93 157.1013 C12H13+ 1 157.1012 1.03 158.0728 C11H10O+ 1 158.0726 1.33 159.0812 C11H11O+ 1 159.0804 4.76 159.1177 C12H15+ 1 159.1168 5.2 160.0844 C10[13]CH11O+ 1 160.0843 0.17 161.0965 C11H13O+ 1 161.0961 2.64 162.0996 C10[13]CH13O+ 1 162.1 -2.38 163.0756 C10H11O2+ 1 163.0754 1.56 163.1119 C11H15O+ 1 163.1117 0.81 165.0916 C10H13O2+ 1 165.091 3.35 166.0949 C9[13]CH13O2+ 1 166.0949 0.05 167.1055 C10H15O2+ 1 167.1067 -6.87 169.1032 C13H13+ 2 169.1012 11.97 171.0807 C12H11O+ 1 171.0804 1.22 171.1173 C13H15+ 1 171.1168 3.04 172.0889 C12H12O+ 1 172.0883 3.4 173.0969 C12H13O+ 1 173.0961 4.52 173.1322 C13H17+ 1 173.1325 -1.47 174.1003 C11[13]CH13O+ 1 174.1 1.49 175.0756 C11H11O2+ 1 175.0754 1.2 175.112 C12H15O+ 1 175.1117 1.26 176.1155 C11[13]CH15O+ 1 176.1156 -0.6 177.0918 C11H13O2+ 1 177.091 4.28 177.1269 C12H17O+ 1 177.1274 -2.5 178.0957 C11H14O2+ 1 178.0988 -17.52 179.1065 C11H15O2+ 1 179.1067 -0.6 183.1026 C10H15O3+ 1 183.1016 5.45 184.108 C10H16O3+ 1 184.1094 -7.34 185.0965 C13H13O+ 1 185.0961 2.17 186.1001 C12[13]CH13O+ 1 186.1 0.82 187.1123 C13H15O+ 1 187.1117 2.86 188.1157 C12[13]CH15O+ 1 188.1156 0.38 189.0914 C12H13O2+ 1 189.091 1.89 189.1273 C13H17O+ 1 189.1274 -0.7 190.0964 C11[13]CH13O2+ 1 190.0949 7.73 191.1074 C12H15O2+ 1 191.1067 3.8 191.1434 C13H19O+ 1 191.143 1.96 193.1241 C12H17O2+ 1 193.1223 9.1 195.117 C15H15+ 1 195.1168 0.84 196.1241 C15H16+ 1 196.1247 -2.8 197.0963 C14H13O+ 1 197.0961 1.18 198.1033 C14H14O+ 1 198.1039 -3.09 199.1123 C14H15O+ 1 199.1117 2.93 200.1168 C13[13]CH15O+ 1 200.1156 5.85 201.0922 C13H13O2+ 1 201.091 6.16 201.1278 C14H17O+ 1 201.1274 2.16 202.1309 C13[13]CH17O+ 1 202.1313 -1.95 203.1083 C13H15O2+ 1 203.1067 8.12 203.1429 C14H19O+ 1 203.143 -0.6 205.1233 C13H17O2+ 1 205.1223 4.62 209.0963 C15H13O+ 1 209.0961 0.95 210.1 C15H14O+ 1 210.1039 -18.47 211.1126 C15H15O+ 1 211.1117 3.99 212.1158 C14[13]CH15O+ 1 212.1156 0.89 213.0931 C14H13O2+ 1 213.091 9.6 213.1281 C15H17O+ 1 213.1274 3.53 214.1326 C14[13]CH17O+ 1 214.1313 6.23 215.106 C14H15O2+ 1 215.1067 -3.2 215.1435 C15H19O+ 1 215.143 2.34 219.1383 C14H19O2+ 1 219.138 1.77 221.0941 C16H13O+ 1 221.0961 -8.79 221.1354 C17H17+ 2 221.1325 13.05 222.1046 C16H14O+ 1 222.1039 2.91 223.1132 C16H15O+ 1 223.1117 6.61 223.1361 C13H19O3+ 1 223.1329 14.41 224.1205 C16H16O+ 1 224.1196 4.35 225.1283 C16H17O+ 1 225.1274 3.9 226.1324 C15[13]CH17O+ 1 226.1313 4.75 227.107 C15H15O2+ 1 227.1067 1.5 227.1428 C16H19O+ 1 227.143 -1.07 228.1117 C15H16O2+ 1 228.1145 -12.07 228.1456 C15[13]CH19O+ 1 228.1469 -5.87 229.1251 C15H17O2+ 1 229.1223 12.13 231.1391 C15H19O2+ 1 231.138 5.02 232.1414 C14[13]CH19O2+ 1 232.1419 -1.98 235.1121 C17H15O+ 1 235.1117 1.5 235.1498 C18H19+ 2 235.1481 7.17 236.116 C17H16O+ 1 236.1196 -15.18 237.1285 C17H17O+ 1 237.1274 4.69 238.1327 C16[13]CH17O+ 1 238.1313 5.81 239.1048 C16H15O2+ 1 239.1067 -7.6 239.1444 C17H19O+ 1 239.143 5.71 240.1486 C17H20O+ 1 240.1509 -9.39 241.1241 C16H17O2+ 1 241.1223 7.33 241.1593 C17H21O+ 1 241.1587 2.6 242.163 C16[13]CH21O+ 1 242.1626 1.62 243.1026 C15H15O3+ 1 243.1016 4.39 243.137 C16H19O2+ 1 243.138 -4.02 243.1729 C17H23O+ 1 243.1743 -5.75 247.1127 C18H15O+ 1 247.1117 3.73 248.1219 C18H16O+ 1 248.1196 9.29 249.1279 C18H17O+ 1 249.1274 1.89 249.1649 C19H21+ 2 249.1638 4.48 250.1318 C18H18O+ 1 250.1352 -13.73 251.1435 C18H19O+ 1 251.143 1.77 252.1477 C17[13]CH19O+ 1 252.1469 3.09 253.1596 C18H21O+ 1 253.1587 3.56 254.1633 C17[13]CH21O+ 1 254.1626 2.72 255.1373 C17H19O2+ 1 255.138 -2.47 255.1753 C18H23O+ 1 255.1743 3.81 256.1794 C17[13]CH23O+ 1 256.1782 4.43 257.1534 C17H21O2+ 1 257.1536 -0.67 260.1206 C19H16O+ 1 260.1196 3.84 261.1296 C19H17O+ 1 261.1274 8.57 261.1658 C20H21+ 2 261.1638 7.79 262.134 C18[13]CH17O+ 1 262.1313 10.32 263.1442 C19H19O+ 1 263.143 4.34 263.1801 C20H23+ 2 263.1794 2.56 264.1477 C18[13]CH19O+ 1 264.1469 3.04 265.1237 C18H17O2+ 1 265.1223 5.44 265.1598 C19H21O+ 1 265.1587 4.01 266.1648 C18[13]CH21O+ 1 266.1626 8.41 267.1394 C18H19O2+ 1 267.138 5.31 268.1436 C17[13]CH19O2+ 1 268.1419 6.61 269.1545 C18H21O2+ 1 269.1536 3.48 270.158 C18H22O2+ 1 270.1614 -12.8 274.1367 C20H18O+ 1 274.1352 5.56 275.1433 C20H19O+ 1 275.143 0.89 275.1798 C21H23+ 2 275.1794 1.53 276.1505 C20H20O+ 1 276.1509 -1.16 277.1595 C20H21O+ 1 277.1587 2.74 278.165 C19[13]CH21O+ 1 278.1626 8.48 279.1395 C19H19O2+ 1 279.138 5.47 279.1757 C20H23O+ 1 279.1743 4.72 280.1434 C18[13]CH19O2+ 1 280.1419 5.49 280.1823 C20H24O+ 1 280.1822 0.43 281.1903 C20H25O+ 1 281.19 1.04 282.1939 C20H26O+ 1 282.1978 -13.95 283.1694 C19H23O2+ 1 283.1693 0.47 283.2081 C19[13]CH26O+ 1 283.2017 22.67 285.1527 C18H21O3+ 1 285.1485 14.63 288.1516 C21H20O+ 1 288.1509 2.51 289.1561 C21H21O+ 1 289.1587 -8.83 290.1716 C21H22O+ 1 290.1665 17.56 291.1751 C21H23O+ 1 291.1743 2.66 292.1807 C20[13]CH23O+ 1 292.1782 8.35 293.1532 C20H21O2+ 1 293.1536 -1.29 293.1912 C21H25O+ 1 293.19 4.13 294.1593 C19[13]CH21O2+ 1 294.1575 6.19 294.1936 C21H26O+ 1 294.1978 -14.19 295.1713 C20H23O2+ 1 295.1693 6.84 295.2004 C20[13]CH26O+ 1 295.2017 -4.57 296.1753 C19[13]CH23O2+ 1 296.1732 7.34 297.1501 C19H21O3+ 1 297.1485 5.43 297.1855 C20H25O2+ 1 297.1849 1.91 298.1537 C18[13]CH21O3+ 1 298.1524 4.18 298.1892 C19[13]CH25O2+ 1 298.1888 1.32 299.2012 C20H27O2+ 1 299.2006 2.26 303.1756 C22H23O+ 1 303.1743 4.15 304.1782 C22H24O+ 1 304.1822 -12.89 305.1827 C21[13]CH24O+ 1 305.1861 -10.99 306.1605 C21H22O2+ 1 306.1614 -3.15 308.1828 C21H24O2+ 1 308.1771 18.4 309.1873 C21H25O2+ 1 309.1849 7.73 310.1902 C20[13]CH25O2+ 1 310.1888 4.39 311.1662 C20H23O3+ 1 311.1642 6.42 311.2018 C21H27O2+ 1 311.2006 4.14 312.2039 C20[13]CH27O2+ 1 312.2045 -1.79 315.1616 C19H23O4+ 1 315.1591 7.92 316.1645 C18[13]CH23O4+ 1 316.163 4.77 321.1861 C22H25O2+ 1 321.1849 3.63 322.1888 C22H26O2+ 1 322.1927 -12.12 323.1924 C21[13]CH26O2+ 1 323.1966 -13.16 327.1972 C21H27O3+ 1 327.1955 5.28 328.1964 C21H28O3+ 1 328.2033 -21.08 328.2075 C21H28O3+ 1 328.2033 12.87 329.2116 C21H29O3+ 1 329.2111 1.46 339.1969 C22H27O3+ 1 339.1955 4.35 340.2005 C22H28O3+ 1 340.2033 -8.28 341.204 C21[13]CH28O3+ 1 341.2072 -9.23 357.2082 C22H29O4+ 1 357.206 6.04 358.211 C22H30O4+ 1 358.2139 -7.93 359.2131 C21[13]CH30O4+ 1 359.2178 -12.95 375.2177 C22H31O5+ 1 375.2166 2.94 PK$NUM_PEAK: 203 PK$PEAK: m/z int. rel.int. 119.0858 1168 16 121.0649 4576 64 121.1017 908 12 123.082 792 11 125.0605 920 13 127.0749 452 6 129.071 444 6 131.0855 1392 19 133.066 636 9 133.1013 1944 27 135.0808 33080 469 136.084 2748 38 137.0584 976 13 137.097 1064 15 139.076 1324 18 143.0857 1164 16 145.0648 1848 26 145.1012 3548 50 146.0717 540 7 147.0803 6656 94 147.1166 1348 19 148.0841 532 7 149.0963 5468 77 150.099 536 7 151.075 1396 19 151.1115 396 5 153.0904 792 11 155.072 680 9 157.0876 480 6 157.1013 664 9 158.0728 520 7 159.0812 6200 87 159.1177 772 10 160.0844 724 10 161.0965 57816 820 162.0996 7020 99 163.0756 396 5 163.1119 1656 23 165.0916 5144 72 166.0949 644 9 167.1055 940 13 169.1032 848 12 171.0807 980 13 171.1173 1536 21 172.0889 428 6 173.0969 6240 88 173.1322 1148 16 174.1003 988 14 175.0756 376 5 175.112 4560 64 176.1155 816 11 177.0918 3344 47 177.1269 556 7 178.0957 412 5 179.1065 1308 18 183.1026 2572 36 184.108 520 7 185.0965 27940 396 186.1001 4880 69 187.1123 26316 373 188.1157 3652 51 189.0914 4784 67 189.1273 1368 19 190.0964 736 10 191.1074 1288 18 191.1434 640 9 193.1241 640 9 195.117 736 10 196.1241 540 7 197.0963 1816 25 198.1033 432 6 199.1123 5008 71 200.1168 704 9 201.0922 708 10 201.1278 3948 56 202.1309 732 10 203.1083 428 6 203.1429 836 11 205.1233 1520 21 209.0963 1164 16 210.1 428 6 211.1126 12596 178 212.1158 1864 26 213.0931 432 6 213.1281 8276 117 214.1326 1672 23 215.106 616 8 215.1435 1112 15 219.1383 636 9 221.0941 524 7 221.1354 376 5 222.1046 440 6 223.1132 2928 41 223.1361 368 5 224.1205 936 13 225.1283 5876 83 226.1324 956 13 227.107 1316 18 227.1428 3600 51 228.1117 452 6 228.1456 940 13 229.1251 876 12 231.1391 6768 96 232.1414 1288 18 235.1121 2452 34 235.1498 640 9 236.116 936 13 237.1285 12628 179 238.1327 2728 38 239.1048 520 7 239.1444 5512 78 240.1486 1840 26 241.1241 700 9 241.1593 3548 50 242.163 704 9 243.1026 376 5 243.137 356 5 243.1729 404 5 247.1127 408 5 248.1219 532 7 249.1279 3840 54 249.1649 556 7 250.1318 1196 16 251.1435 16012 227 252.1477 3296 46 253.1596 46516 660 254.1633 10724 152 255.1373 528 7 255.1753 6748 95 256.1794 1652 23 257.1534 508 7 260.1206 428 6 261.1296 2728 38 261.1658 364 5 262.134 1008 14 263.1442 5580 79 263.1801 904 12 264.1477 1768 25 265.1237 1108 15 265.1598 4376 62 266.1648 764 10 267.1394 4100 58 268.1436 1216 17 269.1545 2156 30 270.158 420 5 274.1367 1164 16 275.1433 1820 25 275.1798 536 7 276.1505 536 7 277.1595 9108 129 278.165 2868 40 279.1395 8920 126 279.1757 25064 355 280.1434 1640 23 280.1823 17504 248 281.1903 16268 230 282.1939 2988 42 283.1694 452 6 283.2081 460 6 285.1527 1236 17 288.1516 1136 16 289.1561 572 8 290.1716 628 8 291.1751 6820 96 292.1807 1724 24 293.1532 3660 51 293.1912 14652 207 294.1593 1008 14 294.1936 3316 47 295.1713 3196 45 295.2004 584 8 296.1753 652 9 297.1501 7296 103 297.1855 4228 59 298.1537 1560 22 298.1892 824 11 299.2012 2184 30 303.1756 20908 296 304.1782 4504 63 305.1827 532 7 306.1605 904 12 308.1828 524 7 309.1873 7940 112 310.1902 2256 32 311.1662 1096 15 311.2018 3364 47 312.2039 688 9 315.1616 4160 59 316.1645 1152 16 321.1861 37832 536 322.1888 8316 118 323.1924 1116 15 327.1972 1912 27 328.1964 500 7 328.2075 492 6 329.2116 908 12 339.1969 43548 617 340.2005 9160 129 341.204 1232 17 357.2082 70404 999 358.211 16320 231 359.2131 2248 31 375.2177 1408 19 //