MassBank Record: AU107603



 Methylprednisolone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU107603
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 8.565 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$FOCUSED_ION: BASE_PEAK 375.2199 MS$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: splash10-01p9-0980000000-e5097669b38e84057a0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0545 C9H7+ 1 115.0542 2.79 116.0603 C9H8+ 1 116.0621 -15.38 117.0706 C9H9+ 1 117.0699 6.5 119.0861 C9H11+ 1 119.0855 4.98 121.0655 C8H9O+ 1 121.0648 5.57 121.1012 C9H13+ 1 121.1012 0.59 122.0693 C7[13]CH9O+ 1 122.0687 5.36 123.0809 C8H11O+ 1 123.0804 3.66 125.0605 C7H9O2+ 1 125.0597 6.26 128.0627 C10H8+ 1 128.0621 5.27 129.0707 C10H9+ 1 129.0699 6.14 131.0485 C9H7O+ 1 131.0491 -4.53 131.0865 C10H11+ 1 131.0855 7.8 133.0657 C9H9O+ 1 133.0648 7.08 133.1016 C10H13+ 1 133.1012 3.48 134.1064 C10H14+ 1 134.109 -19.22 135.0811 C9H11O+ 1 135.0804 4.51 136.0842 C8[13]CH11O+ 1 136.0843 -1.07 137.0605 C8H9O2+ 1 137.0597 5.97 137.0969 C9H13O+ 1 137.0961 6.11 139.0749 C8H11O2+ 1 139.0754 -3.42 141.0705 C11H9+ 1 141.0699 4.22 142.0795 C11H10+ 1 142.0777 12.45 143.086 C11H11+ 1 143.0855 3.65 144.0587 C10H8O+ 1 144.057 11.7 144.0911 C11H12+ 1 144.0934 -15.56 145.0656 C10H9O+ 1 145.0648 5.51 145.1021 C11H13+ 1 145.1012 6.54 146.0736 C10H10O+ 1 146.0726 7.06 146.1053 C10[13]CH13+ 1 146.1051 1.37 147.0813 C10H11O+ 1 147.0804 6.11 147.1178 C11H15+ 1 147.1168 6.32 148.0843 C9[13]CH11O+ 1 148.0843 -0.09 149.0965 C10H13O+ 1 149.0961 2.91 149.1324 C11H17+ 1 149.1325 -0.37 150.1003 C9[13]CH13O+ 1 150.1 2.1 151.0759 C9H11O2+ 1 151.0754 3.71 151.1131 C10H15O+ 1 151.1117 8.84 153.0716 C12H9+ 1 153.0699 11.24 153.0921 C9H13O2+ 1 153.091 7.33 155.071 C8H11O3+ 1 155.0703 4.59 155.0862 C12H11+ 1 155.0855 4.27 157.0657 C11H9O+ 1 157.0648 5.47 157.1017 C12H13+ 1 157.1012 3.56 158.0727 C11H10O+ 1 158.0726 0.82 159.0813 C11H11O+ 1 159.0804 5.49 159.117 C12H15+ 1 159.1168 0.79 160.0868 C11H12O+ 1 160.0883 -9.13 161.0969 C11H13O+ 1 161.0961 5.23 162.1 C10[13]CH13O+ 1 162.1 0.14 163.0755 C10H11O2+ 1 163.0754 0.65 163.1123 C11H15O+ 1 163.1117 3.6 165.0703 C13H9+ 1 165.0699 2.44 165.0919 C10H13O2+ 1 165.091 5.56 165.1277 C11H17O+ 1 165.1274 1.77 166.0948 C10H14O2+ 1 166.0988 -24.4 167.0858 C13H11+ 1 167.0855 1.71 167.1062 C10H15O2+ 1 167.1067 -2.99 169.1021 C13H13+ 1 169.1012 5.34 170.0746 C12H10O+ 1 170.0726 11.88 170.1101 C13H14+ 1 170.109 6.26 171.081 C12H11O+ 1 171.0804 3.22 171.1177 C13H15+ 1 171.1168 5.25 172.089 C12H12O+ 1 172.0883 4.23 172.1229 C13H16+ 1 172.1247 -10.47 173.0967 C12H13O+ 1 173.0961 3.43 173.1338 C13H17+ 1 173.1325 7.61 174.1005 C11[13]CH13O+ 1 174.1 2.83 175.0787 C11H11O2+ 1 175.0754 19.15 175.1124 C12H15O+ 1 175.1117 4.05 176.1133 C11[13]CH15O+ 1 176.1156 -13.45 177.0918 C11H13O2+ 1 177.091 4.68 177.129 C12H17O+ 1 177.1274 9.32 178.0778 C14H10+ 1 178.0777 0.44 178.0975 C11H14O2+ 1 178.0988 -7.26 179.0864 C14H11+ 1 179.0855 4.98 179.1077 C11H15O2+ 1 179.1067 5.83 180.0939 C14H12+ 1 180.0934 3.23 181.101 C14H13+ 1 181.1012 -1.21 183.0805 C13H11O+ 1 183.0804 0.16 183.1028 C10H15O3+ 1 183.1016 6.68 183.1175 C14H15+ 1 183.1168 3.55 184.0871 C13H12O+ 1 184.0883 -6.13 185.0972 C13H13O+ 1 185.0961 5.87 186.1008 C12[13]CH13O+ 1 186.1 4.49 187.1129 C13H15O+ 1 187.1117 6 188.1166 C12[13]CH15O+ 1 188.1156 4.97 189.0922 C12H13O2+ 1 189.091 6.52 189.1284 C13H17O+ 1 189.1274 5.36 190.0951 C11[13]CH13O2+ 1 190.0949 0.76 191.1071 C12H15O2+ 1 191.1067 2.54 191.1442 C13H19O+ 1 191.143 6.26 193.1011 C15H13+ 1 193.1012 -0.28 194.1103 C15H14+ 2 194.109 6.55 195.0822 C14H11O+ 1 195.0804 9.05 195.118 C15H15+ 2 195.1168 5.85 196.0897 C14H12O+ 1 196.0883 7.54 196.1255 C15H16+ 1 196.1247 4.55 197.0975 C14H13O+ 1 197.0961 6.96 197.1304 C15H17+ 1 197.1325 -10.71 198.1026 C14H14O+ 1 198.1039 -6.86 199.1133 C14H15O+ 1 199.1117 7.99 200.1167 C13[13]CH15O+ 1 200.1156 5.25 201.0924 C13H13O2+ 1 201.091 6.96 201.129 C14H17O+ 1 201.1274 8.13 202.1339 C14H18O+ 1 202.1352 -6.64 203.1074 C13H15O2+ 1 203.1067 3.48 203.1447 C14H19O+ 1 203.143 8.23 205.1017 C16H13+ 1 205.1012 2.73 205.123 C13H17O2+ 1 205.1223 3.41 207.1178 C16H15+ 2 207.1168 4.54 208.0903 C15H12O+ 1 208.0883 9.87 208.1262 C16H16+ 2 208.1247 7.3 209.0972 C15H13O+ 1 209.0961 5.15 209.1332 C16H17+ 2 209.1325 3.66 210.1042 C15H14O+ 1 210.1039 1.5 211.1128 C15H15O+ 1 211.1117 5.13 212.1164 C14[13]CH15O+ 1 212.1156 3.34 213.0923 C14H13O2+ 1 213.091 6.13 213.1292 C15H17O+ 1 213.1274 8.31 214.1326 C14[13]CH17O+ 1 214.1313 5.88 215.142 C15H19O+ 1 215.143 -5.07 217.1012 C17H13+ 1 217.1012 0.28 218.1097 C17H14+ 2 218.109 3.25 219.118 C17H15+ 2 219.1168 5.42 219.1403 C14H19O2+ 1 219.138 10.72 220.1254 C17H16+ 2 220.1247 3.38 221.1315 C17H17+ 1 221.1325 -4.23 222.1067 C16H14O+ 1 222.1039 12.67 223.1126 C16H15O+ 1 223.1117 4.06 223.1496 C17H19+ 2 223.1481 6.57 224.1205 C16H16O+ 1 224.1196 4.27 225.1285 C16H17O+ 1 225.1274 4.96 226.1333 C15[13]CH17O+ 1 226.1313 8.98 227.1078 C15H15O2+ 1 227.1067 5.12 227.1439 C16H19O+ 1 227.143 3.75 228.112 C15H16O2+ 1 228.1145 -10.78 228.1504 C15[13]CH19O+ 1 228.1469 15.19 229.1207 C15H17O2+ 1 229.1223 -6.85 229.1613 C16H21O+ 1 229.1587 11.41 231.1399 C15H19O2+ 1 231.138 8.23 232.1248 C18H16+ 2 232.1247 0.52 232.143 C14[13]CH19O2+ 1 232.1419 4.94 233.0985 C17H13O+ 1 233.0961 10.46 233.1343 C18H17+ 2 233.1325 7.76 234.1068 C17H14O+ 1 234.1039 12.12 234.1369 C18H18+ 1 234.1403 -14.6 235.1127 C17H15O+ 1 235.1117 3.97 235.1509 C18H19+ 2 235.1481 11.97 236.1203 C17H16O+ 1 236.1196 3.23 236.1549 C18H20+ 1 236.156 -4.54 237.1292 C17H17O+ 1 237.1274 7.6 238.1356 C17H18O+ 1 238.1352 1.77 239.1075 C16H15O2+ 1 239.1067 3.69 239.1439 C17H19O+ 1 239.143 3.62 240.1504 C16[13]CH19O+ 1 240.1469 14.32 241.1257 C16H17O2+ 1 241.1223 14.14 241.1592 C17H21O+ 1 241.1587 2.03 242.1638 C17H22O+ 1 242.1665 -11.41 245.0983 C18H13O+ 1 245.0961 8.82 245.1202 C15H17O3+ 1 245.1172 12 246.1051 C18H14O+ 1 246.1039 4.73 247.1129 C18H15O+ 1 247.1117 4.89 247.1496 C19H19+ 2 247.1481 5.99 248.1217 C18H16O+ 1 248.1196 8.7 249.1286 C18H17O+ 1 249.1274 5 250.1351 C17[13]CH17O+ 1 250.1313 15.06 251.1443 C18H19O+ 1 251.143 5.19 252.1133 C17H16O2+ 1 252.1145 -4.8 252.1487 C17[13]CH19O+ 1 252.1469 6.98 253.1605 C18H21O+ 1 253.1587 7.03 254.1638 C17[13]CH21O+ 1 254.1626 4.77 255.1427 C17H19O2+ 1 255.138 18.62 255.1752 C18H23O+ 1 255.1743 3.39 256.1411 C17H20O2+ 1 256.1458 -18.23 256.1783 C17[13]CH23O+ 1 256.1782 0.25 259.1133 C19H15O+ 1 259.1117 5.9 259.1493 C20H19+ 2 259.1481 4.7 260.12 C19H16O+ 1 260.1196 1.57 261.1291 C19H17O+ 1 261.1274 6.44 261.1672 C13H25O5+ 2 261.1697 -9.42 262.1355 C19H18O+ 1 262.1352 1.19 263.1445 C19H19O+ 1 263.143 5.54 263.1817 C20H23+ 2 263.1794 8.76 264.1171 C18H16O2+ 1 264.1145 9.98 264.1506 C19H20O+ 1 264.1509 -0.94 264.1855 C20H24+ 1 264.1873 -6.61 265.1232 C18H17O2+ 1 265.1223 3.45 265.1606 C19H21O+ 1 265.1587 7.23 266.1282 C18H18O2+ 1 266.1301 -7.34 266.1642 C18[13]CH21O+ 1 266.1626 6 267.14 C18H19O2+ 1 267.138 7.49 267.1749 C19H23O+ 1 267.1743 2.06 268.1471 C17[13]CH19O2+ 1 268.1419 19.5 269.1559 C18H21O2+ 1 269.1536 8.65 273.1283 C20H17O+ 1 273.1274 3.2 274.137 C20H18O+ 1 274.1352 6.44 275.1443 C20H19O+ 1 275.143 4.45 275.1827 C14H27O5+ 2 275.1853 -9.29 276.1494 C19[13]CH19O+ 1 276.1469 8.91 277.1608 C20H21O+ 1 277.1587 7.78 278.1328 C19H18O2+ 1 278.1301 9.56 278.1668 C20H22O+ 1 278.1665 0.85 279.1401 C19H19O2+ 1 279.138 7.67 279.176 C20H23O+ 1 279.1743 6 280.1441 C18[13]CH19O2+ 1 280.1419 8.11 280.1836 C20H24O+ 1 280.1822 4.95 281.1525 C19H21O2+ 1 281.1536 -4.09 281.1894 C20H25O+ 1 281.19 -2.21 282.1934 C19[13]CH25O+ 1 282.1939 -1.78 285.1488 C18H21O3+ 1 285.1485 1.11 286.1649 C22H22+ 1 286.1716 -23.35 287.1639 C18H23O3+ 1 287.1642 -0.82 288.1528 C21H20O+ 1 288.1509 6.8 289.1567 C20[13]CH20O+ 1 289.1548 6.55 290.168 C21H22O+ 1 290.1665 5.24 291.1758 C21H23O+ 1 291.1743 4.86 292.1478 C20H20O2+ 1 292.1458 6.95 292.1811 C21H24O+ 1 292.1822 -3.72 293.1548 C20H21O2+ 1 293.1536 4.21 293.1925 C21H25O+ 1 293.19 8.72 294.1961 C20[13]CH25O+ 1 294.1939 7.37 295.1704 C20H23O2+ 1 295.1693 3.89 296.1766 C20H24O2+ 1 296.1771 -1.66 297.1512 C19H21O3+ 1 297.1485 9.14 297.1883 C20H25O2+ 1 297.1849 11.38 298.1549 C18[13]CH21O3+ 1 298.1524 8.31 299.205 C20H27O2+ 1 299.2006 14.9 303.1759 C22H23O+ 1 303.1743 5.29 304.1811 C22H24O+ 1 304.1822 -3.56 305.1816 C21[13]CH24O+ 1 305.1861 -14.75 306.1654 C21H22O2+ 1 306.1614 12.82 308.1791 C21H24O2+ 1 308.1771 6.68 309.1869 C21H25O2+ 1 309.1849 6.45 310.1893 C20[13]CH25O2+ 1 310.1888 1.61 311.1656 C20H23O3+ 1 311.1642 4.5 311.2001 C21H27O2+ 1 311.2006 -1.38 312.2036 C21H28O2+ 1 312.2084 -15.39 315.1627 C19H23O4+ 1 315.1591 11.57 321.1871 C22H25O2+ 1 321.1849 6.97 322.1904 C21[13]CH25O2+ 1 322.1888 4.95 339.1977 C22H27O3+ 1 339.1955 6.5 340.2021 C21[13]CH27O3+ 1 340.1994 7.94 357.2085 C22H29O4+ 1 357.206 6.95 358.2122 C21[13]CH29O4+ 1 358.2099 6.41 PK$NUM_PEAK: 245 PK$PEAK: m/z int. rel.int. 115.0545 1452 20 116.0603 556 7 117.0706 952 13 119.0861 2724 37 121.0655 12692 175 121.1012 812 11 122.0693 1464 20 123.0809 1172 16 125.0605 1260 17 128.0627 936 12 129.0707 1748 24 131.0485 512 7 131.0865 3976 54 133.0657 996 13 133.1016 5444 75 134.1064 1048 14 135.0811 39552 545 136.0842 3508 48 137.0605 1716 23 137.0969 1432 19 139.0749 1564 21 141.0705 800 11 142.0795 672 9 143.086 2648 36 144.0587 388 5 144.0911 492 6 145.0656 4432 61 145.1021 4880 67 146.0736 1932 26 146.1053 672 9 147.0813 9204 126 147.1178 2208 30 148.0843 948 13 149.0965 5628 77 149.1324 564 7 150.1003 548 7 151.0759 1204 16 151.1131 648 8 153.0716 384 5 153.0921 464 6 155.071 676 9 155.0862 992 13 157.0657 540 7 157.1017 2168 29 158.0727 2140 29 159.0813 14324 197 159.117 1868 25 160.0868 2928 40 161.0969 72428 999 162.1 8536 117 163.0755 460 6 163.1123 1400 19 165.0703 380 5 165.0919 4220 58 165.1277 396 5 166.0948 512 7 167.0858 788 10 167.1062 508 7 169.1021 1396 19 170.0746 428 5 170.1101 528 7 171.081 3300 45 171.1177 2988 41 172.089 1912 26 172.1229 364 5 173.0967 14896 205 173.1338 2032 28 174.1005 1832 25 175.0787 692 9 175.1124 5992 82 176.1133 888 12 177.0918 3364 46 177.129 592 8 178.0778 736 10 178.0975 548 7 179.0864 416 5 179.1077 1180 16 180.0939 416 5 181.101 1056 14 183.0805 1020 14 183.1028 648 8 183.1175 924 12 184.0871 660 9 185.0972 48052 662 186.1008 6836 94 187.1129 33732 465 188.1166 4420 60 189.0922 6016 82 189.1284 1408 19 190.0951 1136 15 191.1071 1148 15 191.1442 860 11 193.1011 1340 18 194.1103 432 5 195.0822 1880 25 195.118 1732 23 196.0897 1384 19 196.1255 608 8 197.0975 4004 55 197.1304 408 5 198.1026 1080 14 199.1133 9564 131 200.1167 1520 20 201.0924 516 7 201.129 3340 46 202.1339 468 6 203.1074 632 8 203.1447 960 13 205.1017 452 6 205.123 852 11 207.1178 976 13 208.0903 940 12 208.1262 436 6 209.0972 5564 76 209.1332 940 12 210.1042 2892 39 211.1128 31100 428 212.1164 6032 83 213.0923 596 8 213.1292 11920 164 214.1326 1948 26 215.142 1464 20 217.1012 584 8 218.1097 492 6 219.118 984 13 219.1403 588 8 220.1254 828 11 221.1315 1172 16 222.1067 2112 29 223.1126 6908 95 223.1496 580 7 224.1205 3956 54 225.1285 8624 118 226.1333 2008 27 227.1078 1176 16 227.1439 4416 60 228.112 536 7 228.1504 844 11 229.1207 480 6 229.1613 468 6 231.1399 4984 68 232.1248 552 7 232.143 912 12 233.0985 596 8 233.1343 1088 15 234.1068 660 9 234.1369 400 5 235.1127 4824 66 235.1509 1168 16 236.1203 3088 42 236.1549 408 5 237.1292 16860 232 238.1356 7828 107 239.1075 808 11 239.1439 10540 145 240.1504 2756 38 241.1257 528 7 241.1592 2776 38 242.1638 492 6 245.0983 576 7 245.1202 384 5 246.1051 1060 14 247.1129 1544 21 247.1496 512 7 248.1217 1536 21 249.1286 6560 90 250.1351 1908 26 251.1443 17280 238 252.1133 540 7 252.1487 3624 49 253.1605 40104 553 254.1638 7136 98 255.1427 1048 14 255.1752 4164 57 256.1411 456 6 256.1783 940 12 259.1133 1076 14 259.1493 476 6 260.12 792 10 261.1291 3956 54 261.1672 384 5 262.1355 2604 35 263.1445 5776 79 263.1817 1804 24 264.1171 1144 15 264.1506 2492 34 264.1855 548 7 265.1232 1468 20 265.1606 10020 138 266.1282 564 7 266.1642 2136 29 267.14 3868 53 267.1749 1004 13 268.1471 956 13 269.1559 1600 22 273.1283 1128 15 274.137 2132 29 275.1443 2544 35 275.1827 588 8 276.1494 932 12 277.1608 5944 81 278.1328 380 5 278.1668 3256 44 279.1401 6144 84 279.176 14820 204 280.1441 1252 17 280.1836 24184 333 281.1525 688 9 281.1894 9412 129 282.1934 1908 26 285.1488 692 9 286.1649 436 6 287.1639 416 5 288.1528 2940 40 289.1567 896 12 290.168 1156 15 291.1758 4164 57 292.1478 528 7 292.1811 1664 22 293.1548 1552 21 293.1925 6764 93 294.1961 1616 22 295.1704 1252 17 296.1766 504 6 297.1512 5052 69 297.1883 536 7 298.1549 1348 18 299.205 552 7 303.1759 8484 117 304.1811 2620 36 305.1816 520 7 306.1654 1012 13 308.1791 1164 16 309.1869 4348 59 310.1893 1244 17 311.1656 968 13 311.2001 892 12 312.2036 380 5 315.1627 684 9 321.1871 6948 95 322.1904 1992 27 339.1977 4884 67 340.2021 1168 16 357.2085 3324 45 358.2122 1112 15 //

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