MassBank Record: AU107608

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Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107608
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.840 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 375.2156 MS$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: splash10-052r-0696000000-9cf9e33d628b163a2df4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.0848 C9H11+ 1 119.0855 -6.38 121.0643 C8H9O+ 1 121.0648 -3.82 123.0802 C8H11O+ 1 123.0804 -1.84 125.058 C7H9O2+ 1 125.0597 -14 125.0949 C8H13O+ 1 125.0961 -9.73 127.0737 C7H11O2+ 1 127.0754 -12.74 131.0844 C10H11+ 1 131.0855 -8.31 133.1 C10H13+ 1 133.1012 -8.49 135.0795 C9H11O+ 1 135.0804 -6.78 136.0824 C8[13]CH11O+ 1 136.0843 -14.53 137.0579 C8H9O2+ 1 137.0597 -13.37 137.0958 C9H13O+ 1 137.0961 -2.33 139.0744 C8H11O2+ 1 139.0754 -7.19 143.0863 C11H11+ 1 143.0855 5.54 145.0637 C10H9O+ 1 145.0648 -7.72 145.1007 C11H13+ 1 145.1012 -3.18 147.0796 C10H11O+ 1 147.0804 -5.63 147.119 C11H15+ 2 147.1168 15.01 149.0951 C10H13O+ 1 149.0961 -6.95 151.0739 C9H11O2+ 1 151.0754 -9.6 153.0903 C9H13O2+ 1 153.091 -4.9 155.0719 C8H11O3+ 1 155.0703 10.28 155.0848 C12H11+ 1 155.0855 -4.48 157.0852 C8H13O3+ 1 157.0859 -4.88 157.0999 C12H13+ 1 157.1012 -8.03 158.0716 C11H10O+ 1 158.0726 -6.39 159.0792 C11H11O+ 1 159.0804 -7.9 159.1168 C12H15+ 1 159.1168 0 160.0849 C11H12O+ 1 160.0883 -21.01 161.0949 C11H13O+ 1 161.0961 -7.24 162.0983 C10[13]CH13O+ 1 162.1 -10.49 163.1111 C11H15O+ 1 163.1117 -3.92 165.09 C10H13O2+ 1 165.091 -6.24 166.0956 C10H14O2+ 1 166.0988 -19.72 167.1067 C10H15O2+ 1 167.1067 0.15 169.0999 C13H13+ 1 169.1012 -7.52 171.0799 C12H11O+ 1 171.0804 -3.34 171.1161 C13H15+ 1 171.1168 -4.37 172.0861 C12H12O+ 1 172.0883 -12.71 173.0958 C12H13O+ 1 173.0961 -1.81 173.1321 C13H17+ 1 173.1325 -1.89 175.1117 C12H15O+ 1 175.1117 -0.26 177.0896 C11H13O2+ 1 177.091 -8.02 177.1272 C12H17O+ 1 177.1274 -0.84 178.0944 C11H14O2+ 1 178.0988 -24.93 179.1038 C11H15O2+ 1 179.1067 -16.1 183.0995 C10H15O3+ 1 183.1016 -11.41 183.1134 C14H15+ 1 183.1168 -18.78 185.0948 C13H13O+ 1 185.0961 -6.76 186.0981 C12[13]CH13O+ 1 186.1 -10.22 187.1109 C13H15O+ 1 187.1117 -4.46 188.1146 C12[13]CH15O+ 1 188.1156 -5.62 189.0906 C12H13O2+ 1 189.091 -2.14 189.1251 C13H17O+ 1 189.1274 -12.14 191.1066 C12H15O2+ 1 191.1067 -0.11 191.1401 C13H19O+ 1 191.143 -15.59 193.1222 C12H17O2+ 1 193.1223 -0.66 195.115 C15H15+ 1 195.1168 -9.19 197.0956 C14H13O+ 1 197.0961 -2.43 198.1014 C14H14O+ 1 198.1039 -12.66 199.1112 C14H15O+ 1 199.1117 -2.86 201.0927 C13H13O2+ 1 201.091 8.51 201.1265 C14H17O+ 1 201.1274 -4.41 203.1089 C13H15O2+ 1 203.1067 11.14 203.1437 C14H19O+ 1 203.143 3.19 205.1234 C13H17O2+ 1 205.1223 5.42 209.095 C15H13O+ 1 209.0961 -5.23 210.101 C15H14O+ 1 210.1039 -13.73 211.1109 C15H15O+ 1 211.1117 -4.22 212.1145 C14[13]CH15O+ 1 212.1156 -5.18 213.126 C15H17O+ 1 213.1274 -6.51 214.128 C14[13]CH17O+ 1 214.1313 -15.61 215.1047 C14H15O2+ 1 215.1067 -9.21 215.1422 C15H19O+ 1 215.143 -4 219.135 C14H19O2+ 1 219.138 -13.55 222.1043 C16H14O+ 1 222.1039 1.76 223.1108 C16H15O+ 1 223.1117 -4.04 224.1186 C16H16O+ 1 224.1196 -4.11 225.1261 C16H17O+ 1 225.1274 -5.71 226.1305 C16H18O+ 1 226.1352 -20.99 227.1042 C15H15O2+ 1 227.1067 -10.97 227.1405 C16H19O+ 1 227.143 -11.38 228.1101 C15H16O2+ 1 228.1145 -19.15 228.1464 C16H20O+ 1 228.1509 -19.76 229.1209 C15H17O2+ 1 229.1223 -6.08 231.1371 C15H19O2+ 1 231.138 -3.83 232.1407 C14[13]CH19O2+ 1 232.1419 -4.8 235.1114 C17H15O+ 1 235.1117 -1.35 236.116 C17H16O+ 1 236.1196 -15.25 237.1265 C17H17O+ 1 237.1274 -3.92 238.1298 C16[13]CH17O+ 1 238.1313 -6.45 239.1424 C17H19O+ 1 239.143 -2.68 240.147 C16[13]CH19O+ 1 240.1469 0.04 241.1559 C17H21O+ 1 241.1587 -11.57 247.1102 C18H15O+ 1 247.1117 -6.19 248.1169 C18H16O+ 1 248.1196 -10.56 249.127 C18H17O+ 1 249.1274 -1.68 249.1505 C15H21O3+ 1 249.1485 7.76 250.1301 C18H18O+ 1 250.1352 -20.62 251.1417 C18H19O+ 1 251.143 -5.45 252.1446 C17[13]CH19O+ 1 252.1469 -9.17 253.158 C18H21O+ 1 253.1587 -2.71 254.1619 C17[13]CH21O+ 1 254.1626 -2.77 255.1743 C18H23O+ 1 255.1743 -0.11 256.1775 C17[13]CH23O+ 1 256.1782 -3.08 261.1294 C19H17O+ 1 261.1274 7.5 262.1343 C19H18O+ 1 262.1352 -3.34 263.1419 C19H19O+ 1 263.143 -4.38 264.146 C19H20O+ 1 264.1509 -18.48 265.12 C18H17O2+ 1 265.1223 -8.58 265.1587 C19H21O+ 1 265.1587 -0.06 267.1365 C18H19O2+ 1 267.138 -5.56 267.1617 C15H23O4+ 1 267.1591 9.97 268.1404 C18H20O2+ 1 268.1458 -19.99 269.1529 C18H21O2+ 1 269.1536 -2.7 274.133 C20H18O+ 1 274.1352 -8.18 275.1438 C20H19O+ 1 275.143 2.69 275.1736 C21H23+ 1 275.1794 -21.15 277.1572 C20H21O+ 1 277.1587 -5.31 278.1621 C20H22O+ 1 278.1665 -15.71 279.137 C19H19O2+ 1 279.138 -3.47 279.1732 C20H23O+ 1 279.1743 -4.18 280.1395 C18[13]CH19O2+ 1 280.1419 -8.35 280.1795 C20H24O+ 1 280.1822 -9.37 281.1509 C19H21O2+ 1 281.1536 -9.47 281.1875 C20H25O+ 1 281.19 -9.01 282.191 C19[13]CH25O+ 1 282.1939 -10.08 283.1956 C16H27O4+ 1 283.1904 18.46 285.1519 C18H21O3+ 1 285.1485 11.86 288.1481 C21H20O+ 1 288.1509 -9.75 289.1522 C21H21O+ 1 289.1587 -22.46 290.1634 C21H22O+ 1 290.1665 -10.6 291.175 C21H23O+ 1 291.1743 2.18 292.1779 C20[13]CH23O+ 1 292.1782 -1.33 293.1521 C20H21O2+ 1 293.1536 -5.01 293.1892 C21H25O+ 1 293.19 -2.84 294.1516 C16H22O5+ 1 294.1462 18.59 294.1627 C20H22O2+ 1 294.1614 4.48 294.1929 C20[13]CH25O+ 1 294.1939 -3.51 295.1673 C20H23O2+ 1 295.1693 -6.78 296.1729 C20H24O2+ 1 296.1771 -13.95 297.1481 C19H21O3+ 1 297.1485 -1.5 297.1855 C20H25O2+ 1 297.1849 2.16 298.1534 C18[13]CH21O3+ 1 298.1524 3.39 298.189 C20H26O2+ 1 298.1927 -12.44 299.1998 C20H27O2+ 1 299.2006 -2.53 300.2094 C20H28O2+ 1 300.2084 3.42 303.1731 C22H23O+ 1 303.1743 -4.02 304.1755 C22H24O+ 1 304.1822 -21.77 305.1813 C21[13]CH24O+ 1 305.1861 -15.48 306.1608 C21H22O2+ 1 306.1614 -2.14 309.1836 C21H25O2+ 1 309.1849 -4.15 310.1872 C20[13]CH25O2+ 1 310.1888 -5.19 311.1671 C20H23O3+ 1 311.1642 9.37 311.1988 C21H27O2+ 1 311.2006 -5.5 312.1975 C17H28O5+ 1 312.1931 14.09 312.2061 C21H28O2+ 1 312.2084 -7.38 315.1575 C19H23O4+ 1 315.1591 -5.09 316.1612 C18[13]CH23O4+ 1 316.163 -5.63 321.1844 C22H25O2+ 1 321.1849 -1.5 322.1874 C22H26O2+ 1 322.1927 -16.42 323.1905 C21[13]CH26O2+ 1 323.1966 -19.03 327.1959 C21H27O3+ 1 327.1955 1.24 329.209 C21H29O3+ 1 329.2111 -6.3 339.1948 C22H27O3+ 1 339.1955 -1.95 340.1981 C21[13]CH27O3+ 1 340.1994 -3.85 357.206 C22H29O4+ 1 357.206 -0.13 358.2084 C21[13]CH29O4+ 1 358.2099 -4.38 375.2122 C22H31O5+ 1 375.2166 -11.82 PK$NUM_PEAK: 169 PK$PEAK: m/z int. rel.int. 119.0848 684 18 121.0643 2036 53 123.0802 456 12 125.058 540 14 125.0949 308 8 127.0737 416 10 131.0844 908 23 133.1 1076 28 135.0795 18624 491 136.0824 1648 43 137.0579 316 8 137.0958 580 15 139.0744 1204 31 143.0863 428 11 145.0637 844 22 145.1007 1840 48 147.0796 2824 74 147.119 628 16 149.0951 2804 73 151.0739 1036 27 153.0903 552 14 155.0719 592 15 155.0848 308 8 157.0852 356 9 157.0999 616 16 158.0716 304 8 159.0792 3712 97 159.1168 512 13 160.0849 568 14 161.0949 28124 741 162.0983 3524 92 163.1111 1336 35 165.09 3816 100 166.0956 312 8 167.1067 520 13 169.0999 420 11 171.0799 1004 26 171.1161 892 23 172.0861 452 11 173.0958 3740 98 173.1321 340 8 175.1117 2728 71 177.0896 2280 60 177.1272 568 14 178.0944 532 14 179.1038 548 14 183.0995 1524 40 183.1134 480 12 185.0948 15400 406 186.0981 2148 56 187.1109 13180 347 188.1146 2140 56 189.0906 2592 68 189.1251 904 23 191.1066 740 19 191.1401 304 8 193.1222 460 12 195.115 340 8 197.0956 424 11 198.1014 316 8 199.1112 2888 76 201.0927 388 10 201.1265 2044 53 203.1089 428 11 203.1437 316 8 205.1234 544 14 209.095 832 21 210.101 332 8 211.1109 6460 170 212.1145 1300 34 213.126 5072 133 214.128 1068 28 215.1047 420 11 215.1422 604 15 219.135 484 12 222.1043 308 8 223.1108 1788 47 224.1186 560 14 225.1261 2640 69 226.1305 768 20 227.1042 996 26 227.1405 1752 46 228.1101 336 8 228.1464 636 16 229.1209 432 11 231.1371 3632 95 232.1407 588 15 235.1114 1644 43 236.116 448 11 237.1265 6892 181 238.1298 1960 51 239.1424 3796 100 240.147 964 25 241.1559 2300 60 247.1102 456 12 248.1169 320 8 249.127 1792 47 249.1505 356 9 250.1301 720 18 251.1417 8400 221 252.1446 1728 45 253.158 25348 668 254.1619 4404 116 255.1743 3328 87 256.1775 480 12 261.1294 1344 35 262.1343 600 15 263.1419 2044 53 264.146 560 14 265.12 464 12 265.1587 1956 51 267.1365 2112 55 267.1617 428 11 268.1404 620 16 269.1529 1176 31 274.133 696 18 275.1438 688 18 275.1736 300 7 277.1572 4892 129 278.1621 1996 52 279.137 4076 107 279.1732 13276 350 280.1395 1036 27 280.1795 11812 311 281.1509 436 11 281.1875 8040 212 282.191 1704 44 283.1956 424 11 285.1519 484 12 288.1481 852 22 289.1522 408 10 290.1634 404 10 291.175 3448 90 292.1779 968 25 293.1521 2160 56 293.1892 7824 206 294.1516 336 8 294.1627 384 10 294.1929 1724 45 295.1673 1424 37 296.1729 388 10 297.1481 3588 94 297.1855 1788 47 298.1534 1188 31 298.189 344 9 299.1998 936 24 300.2094 308 8 303.1731 9392 247 304.1755 2720 71 305.1813 488 12 306.1608 436 11 309.1836 4024 106 310.1872 1204 31 311.1671 500 13 311.1988 1752 46 312.1975 408 10 312.2061 320 8 315.1575 2804 73 316.1612 592 15 321.1844 19116 504 322.1874 4644 122 323.1905 472 12 327.1959 960 25 329.209 564 14 339.1948 25044 660 340.1981 5560 146 357.206 37880 999 358.2084 8412 221 375.2122 1352 35 //