MassBank Record: AU107605

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Methylprednisolone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107605
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 8.619 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$FOCUSED_ION: BASE_PEAK 375.2204 MS$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: splash10-06y9-0940000000-54b01b6c04c68be3f1b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0555 C9H7+ 1 115.0542 11.19 116.0622 C9H8+ 1 116.0621 1.38 117.071 C9H9+ 1 117.0699 9.44 119.0498 C8H7O+ 1 119.0491 5.71 119.086 C9H11+ 1 119.0855 4.32 121.0657 C8H9O+ 1 121.0648 7.36 122.0691 C7[13]CH9O+ 1 122.0687 3.5 123.0818 C8H11O+ 1 123.0804 10.73 127.0558 C10H7+ 1 127.0542 12.75 128.0626 C10H8+ 1 128.0621 4.24 129.0704 C10H9+ 1 129.0699 3.99 130.0785 C10H10+ 1 130.0777 5.93 131.05 C9H7O+ 1 131.0491 6.87 131.0862 C10H11+ 1 131.0855 5.51 132.0571 C9H8O+ 1 132.057 0.76 132.0903 C9[13]CH11+ 1 132.0894 6.4 133.0654 C9H9O+ 1 133.0648 4.4 133.102 C10H13+ 1 133.1012 6.15 134.0695 C9H10O+ 1 134.0726 -23.43 134.1061 C9[13]CH13+ 1 134.1051 7.88 135.0815 C9H11O+ 1 135.0804 8.02 136.0848 C8[13]CH11O+ 1 136.0843 3.43 137.0603 C8H9O2+ 1 137.0597 4.14 137.0963 C9H13O+ 1 137.0961 1.52 139.0764 C8H11O2+ 1 139.0754 7.32 141.0712 C11H9+ 1 141.0699 9.09 142.079 C11H10+ 1 142.0777 9.06 143.0862 C11H11+ 1 143.0855 4.59 144.0577 C10H8O+ 1 144.057 5.34 144.0937 C11H12+ 1 144.0934 2.33 145.0656 C10H9O+ 1 145.0648 5.75 145.1022 C11H13+ 1 145.1012 7.25 146.0732 C10H10O+ 1 146.0726 4.3 146.107 C11H14+ 1 146.109 -14.03 147.0808 C10H11O+ 1 147.0804 2.1 147.1173 C11H15+ 1 147.1168 3.35 148.0862 C9[13]CH11O+ 1 148.0843 12.76 149.0974 C10H13O+ 1 149.0961 8.54 152.064 C12H8+ 1 152.0621 12.57 153.0707 C12H9+ 1 153.0699 5.6 154.0779 C12H10+ 1 154.0777 1.56 155.0866 C12H11+ 1 155.0855 7.02 156.0946 C12H12+ 1 156.0934 7.93 157.0664 C11H9O+ 1 157.0648 10.2 157.102 C12H13+ 1 157.1012 5.03 158.0736 C11H10O+ 1 158.0726 6.15 158.1066 C11[13]CH13+ 1 158.1051 9.76 159.0813 C11H11O+ 1 159.0804 5.58 159.1176 C12H15+ 1 159.1168 4.91 160.0878 C11H12O+ 1 160.0883 -3.12 160.1224 C12H16+ 1 160.1247 -13.88 161.0973 C11H13O+ 1 161.0961 7.51 162.1007 C10[13]CH13O+ 1 162.1 4.61 163.1142 C11H15O+ 1 163.1117 14.8 165.0714 C13H9+ 1 165.0699 9.35 165.094 C10H13O2+ 1 165.091 18.24 166.078 C13H10+ 1 166.0777 1.91 167.0869 C13H11+ 1 167.0855 8.31 168.057 C12H8O+ 1 168.057 0 168.0938 C13H12+ 1 168.0934 2.57 169.0657 C12H9O+ 1 169.0648 5.27 169.1029 C13H13+ 2 169.1012 10.1 170.0739 C12H10O+ 1 170.0726 7.63 170.1092 C13H14+ 1 170.109 1.37 171.0818 C12H11O+ 1 171.0804 8.01 171.1181 C13H15+ 1 171.1168 7.31 172.0889 C12H12O+ 1 172.0883 3.7 173.0969 C12H13O+ 1 173.0961 4.77 174.1011 C11[13]CH13O+ 1 174.1 6.53 175.1135 C12H15O+ 1 175.1117 10.16 176.1175 C12H16O+ 1 176.1196 -11.46 177.0717 C14H9+ 2 177.0699 10.49 177.0942 C11H13O2+ 1 177.091 17.96 178.0786 C14H10+ 1 178.0777 5.01 179.0862 C14H11+ 1 179.0855 3.57 180.0949 C14H12+ 2 180.0934 8.71 181.0667 C13H9O+ 1 181.0648 10.68 181.1026 C14H13+ 2 181.1012 7.72 182.073 C13H10O+ 1 182.0726 2.24 182.1082 C14H14+ 1 182.109 -4.13 183.0826 C13H11O+ 1 183.0804 11.9 183.1184 C14H15+ 2 183.1168 8.52 184.09 C13H12O+ 1 184.0883 9.48 185.0976 C13H13O+ 1 185.0961 7.91 186.1021 C12[13]CH13O+ 1 186.1 11.25 187.1133 C13H15O+ 1 187.1117 8.3 188.1169 C12[13]CH15O+ 1 188.1156 6.58 189.0719 C15H9+ 2 189.0699 10.45 189.092 C12H13O2+ 1 189.091 5.39 189.1314 C13H17O+ 1 189.1274 21.4 190.0799 C15H10+ 2 190.0777 11.62 191.0873 C15H11+ 2 191.0855 9.41 192.095 C15H12+ 2 192.0934 8.63 193.1027 C15H13+ 2 193.1012 7.97 194.0744 C14H10O+ 1 194.0726 8.97 194.108 C15H14+ 1 194.109 -5 195.0819 C14H11O+ 1 195.0804 7.65 195.1184 C15H15+ 2 195.1168 8.32 196.0894 C14H12O+ 1 196.0883 5.74 196.1232 C15H16+ 1 196.1247 -7.35 197.0974 C14H13O+ 1 197.0961 6.74 197.1327 C15H17+ 1 197.1325 1.27 198.1043 C14H14O+ 1 198.1039 2.17 199.1129 C14H15O+ 1 199.1117 6.06 200.1167 C14H16O+ 1 200.1196 -14.54 201.0957 C13H13O2+ 1 201.091 23.56 201.1246 C14H17O+ 1 201.1274 -14.03 202.0793 C16H10+ 2 202.0777 8.07 203.0873 C16H11+ 2 203.0855 8.56 204.0951 C16H12+ 2 204.0934 8.62 205.0664 C15H9O+ 1 205.0648 7.75 205.1019 C16H13+ 1 205.1012 3.33 206.0752 C15H10O+ 1 206.0726 12.5 206.1096 C16H14+ 1 206.109 3.04 207.0821 C15H11O+ 1 207.0804 7.82 207.1175 C16H15+ 2 207.1168 3.48 208.0897 C15H12O+ 1 208.0883 7.08 208.1243 C16H16+ 1 208.1247 -1.86 209.0974 C15H13O+ 1 209.0961 6.06 209.1358 C9H21O5+ 2 209.1384 -12.4 210.104 C15H14O+ 1 210.1039 0.35 211.1132 C15H15O+ 1 211.1117 6.83 212.0842 C14H12O2+ 1 212.0832 4.65 212.1181 C14[13]CH15O+ 1 212.1156 11.61 213.1282 C15H17O+ 1 213.1274 3.81 214.1331 C15H18O+ 1 214.1352 -9.71 215.089 C10H15O5+ 2 215.0914 -11.01 216.095 C17H12+ 2 216.0934 7.4 217.1038 C17H13+ 2 217.1012 11.98 218.0745 C16H10O+ 1 218.0726 8.53 218.1094 C17H14+ 2 218.109 2.01 219.0819 C16H11O+ 1 219.0804 6.56 219.119 C17H15+ 2 219.1168 9.88 220.0884 C16H12O+ 1 220.0883 0.8 220.1267 C17H16+ 2 220.1247 9.42 221.0985 C16H13O+ 1 221.0961 10.9 221.133 C17H17+ 2 221.1325 2.51 222.1052 C16H14O+ 1 222.1039 5.63 223.1137 C16H15O+ 1 223.1117 8.61 224.121 C16H16O+ 1 224.1196 6.48 225.0894 C15H13O2+ 1 225.091 -7.12 225.1292 C16H17O+ 1 225.1274 8.08 226.1333 C15[13]CH17O+ 1 226.1313 8.77 227.1436 C16H19O+ 1 227.143 2.39 229.1039 C18H13+ 2 229.1012 11.75 230.109 C18H14+ 1 230.109 -0.15 231.0816 C17H11O+ 1 231.0804 4.95 231.1178 C18H15+ 2 231.1168 4.36 232.0884 C17H12O+ 1 232.0883 0.75 232.1255 C18H16+ 2 232.1247 3.56 233.0984 C17H13O+ 1 233.0961 10.09 233.1346 C18H17+ 2 233.1325 9.14 234.1048 C17H14O+ 1 234.1039 3.62 234.1394 C18H18+ 1 234.1403 -3.76 235.1136 C17H15O+ 1 235.1117 7.96 235.1493 C18H19+ 2 235.1481 5.16 236.1203 C17H16O+ 1 236.1196 2.94 237.1291 C17H17O+ 1 237.1274 7.24 238.102 C16H14O2+ 1 238.0988 13.43 238.1366 C17H18O+ 1 238.1352 5.64 239.1436 C17H19O+ 1 239.143 2.54 240.1503 C17H20O+ 1 240.1509 -2.23 243.1174 C19H15+ 2 243.1168 2.3 244.0887 C18H12O+ 1 244.0883 1.84 244.1282 C12H20O5+ 2 244.1305 -9.71 245.098 C18H13O+ 1 245.0961 7.62 245.1367 C12H21O5+ 2 245.1384 -6.93 246.1049 C18H14O+ 1 246.1039 4.18 247.1146 C18H15O+ 1 247.1117 11.57 247.1526 C12H23O5+ 2 247.154 -5.76 248.1208 C18H16O+ 1 248.1196 4.85 248.152 C19H20+ 1 248.156 -16.07 249.0937 C17H13O2+ 1 249.091 10.65 249.1292 C18H17O+ 1 249.1274 7.23 250.1011 C17H14O2+ 1 250.0988 9.03 250.1365 C18H18O+ 1 250.1352 5.06 251.11 C17H15O2+ 1 251.1067 13.21 251.1453 C18H19O+ 1 251.143 8.9 252.1149 C17H16O2+ 1 252.1145 1.66 252.1499 C17[13]CH19O+ 1 252.1469 11.79 253.1617 C18H21O+ 1 253.1587 12.04 254.1627 C17[13]CH21O+ 1 254.1626 0.43 255.1208 C13H19O5+ 2 255.1227 -7.27 258.1049 C19H14O+ 1 258.1039 3.88 259.1138 C19H15O+ 1 259.1117 8.11 260.1232 C19H16O+ 1 260.1196 13.81 261.1279 C19H17O+ 1 261.1274 1.86 262.1356 C19H18O+ 1 262.1352 1.37 263.1448 C19H19O+ 1 263.143 6.59 263.1813 C20H23+ 2 263.1794 7.1 264.1148 C18H16O2+ 1 264.1145 1.3 264.1535 C19H20O+ 1 264.1509 9.86 264.1835 C19[13]CH23+ 1 264.1833 0.59 265.1619 C19H21O+ 1 265.1587 12.26 266.1644 C18[13]CH21O+ 1 266.1626 6.84 267.1383 C18H19O2+ 1 267.138 1.42 267.1659 C18[13]CH22O+ 1 267.1704 -16.81 273.1305 C20H17O+ 1 273.1274 11.35 274.1366 C20H18O+ 1 274.1352 4.95 275.144 C20H19O+ 1 275.143 3.31 276.1482 C20H20O+ 1 276.1509 -9.62 277.1248 C19H17O2+ 1 277.1223 9.14 277.1609 C20H21O+ 1 277.1587 8.12 278.172 C20H22O+ 1 278.1665 19.76 279.1417 C19H19O2+ 1 279.138 13.24 279.1787 C20H23O+ 1 279.1743 15.53 280.1445 C19H20O2+ 1 280.1458 -4.61 280.1832 C20H24O+ 1 280.1822 3.51 287.1459 C21H19O+ 1 287.143 10.07 288.1546 C21H20O+ 1 288.1509 12.87 291.1388 C20H19O2+ 1 291.138 2.95 293.1546 C20H21O2+ 1 293.1536 3.24 294.159 C20H22O2+ 1 294.1614 -8.26 PK$NUM_PEAK: 213 PK$PEAK: m/z int. rel.int. 115.0555 7828 217 116.0622 1888 52 117.071 4516 125 119.0498 332 9 119.086 4296 119 121.0657 19068 530 122.0691 2196 61 123.0818 984 27 127.0558 760 21 128.0626 6740 187 129.0704 7368 205 130.0785 2580 71 131.05 2896 80 131.0862 6704 186 132.0571 1516 42 132.0903 1140 31 133.0654 2212 61 133.102 6772 188 134.0695 388 10 134.1061 616 17 135.0815 29216 813 136.0848 2652 73 137.0603 1624 45 137.0963 600 16 139.0764 516 14 141.0712 6840 190 142.079 6592 183 143.0862 6512 181 144.0577 3156 87 144.0937 1820 50 145.0656 12884 358 145.1022 4536 126 146.0732 10352 288 146.107 716 19 147.0808 6144 171 147.1173 1064 29 148.0862 952 26 149.0974 1596 44 152.064 1988 55 153.0707 2388 66 154.0779 1484 41 155.0866 4196 116 156.0946 1420 39 157.0664 3468 96 157.102 5180 144 158.0736 12212 339 158.1066 872 24 159.0813 18608 517 159.1176 1852 51 160.0878 3900 108 160.1224 376 10 161.0973 35892 999 162.1007 3532 98 163.1142 360 10 165.0714 4488 124 165.094 528 14 166.078 4040 112 167.0869 3040 84 168.057 444 12 168.0938 1948 54 169.0657 2000 55 169.1029 2408 67 170.0739 3348 93 170.1092 564 15 171.0818 9472 263 171.1181 1528 42 172.0889 10444 290 173.0969 10924 304 174.1011 1544 42 175.1135 2372 66 176.1175 588 16 177.0717 640 17 177.0942 944 26 178.0786 4324 120 179.0862 3892 108 180.0949 2604 72 181.0667 4256 118 181.1026 3232 89 182.073 2792 77 182.1082 1028 28 183.0826 3564 99 183.1184 1816 50 184.09 2624 73 185.0976 27816 774 186.1021 5484 152 187.1133 10808 300 188.1169 1520 42 189.0719 864 24 189.092 2416 67 189.1314 704 19 190.0799 720 20 191.0873 1868 51 192.095 2488 69 193.1027 5836 162 194.0744 1516 42 194.108 2308 64 195.0819 8828 245 195.1184 2064 57 196.0894 11828 329 196.1232 640 17 197.0974 7372 205 197.1327 564 15 198.1043 2392 66 199.1129 3260 90 200.1167 588 16 201.0957 328 9 201.1246 328 9 202.0793 860 23 203.0873 1732 48 204.0951 1880 52 205.0664 548 15 205.1019 3328 92 206.0752 596 16 206.1096 3104 86 207.0821 2080 57 207.1175 2556 71 208.0897 5912 164 208.1243 800 22 209.0974 16944 471 209.1358 868 24 210.104 10524 292 211.1132 18400 512 212.0842 352 9 212.1181 4732 131 213.1282 2472 68 214.1331 560 15 215.089 820 22 216.095 1184 32 217.1038 1664 46 218.0745 460 12 218.1094 1620 45 219.0819 1636 45 219.119 1952 54 220.0884 1504 41 220.1267 3092 86 221.0985 5100 141 221.133 1556 43 222.1052 9160 254 223.1137 13784 383 224.121 6012 167 225.0894 456 12 225.1292 5516 153 226.1333 1104 30 227.1436 624 17 229.1039 700 19 230.109 852 23 231.0816 1128 31 231.1178 1172 32 232.0884 1600 44 232.1255 372 10 233.0984 2932 81 233.1346 1236 34 234.1048 2404 66 234.1394 440 12 235.1136 5308 147 235.1493 940 26 236.1203 6092 169 237.1291 7440 207 238.102 448 12 238.1366 5688 158 239.1436 2312 64 240.1503 1036 28 243.1174 464 12 244.0887 356 9 244.1282 300 8 245.098 1660 46 245.1367 584 16 246.1049 1428 39 247.1146 2760 76 247.1526 448 12 248.1208 2296 63 248.152 304 8 249.0937 552 15 249.1292 3596 100 250.1011 348 9 250.1365 2700 75 251.11 660 18 251.1453 5312 147 252.1149 424 11 252.1499 988 27 253.1617 2972 82 254.1627 548 15 255.1208 516 14 258.1049 792 22 259.1138 2272 63 260.1232 1036 28 261.1279 2036 56 262.1356 1280 35 263.1448 1984 55 263.1813 2732 76 264.1148 640 17 264.1535 1152 32 264.1835 572 15 265.1619 12308 342 266.1644 2752 76 267.1383 504 14 267.1659 300 8 273.1305 2048 57 274.1366 756 21 275.144 800 22 276.1482 316 8 277.1248 432 12 277.1609 520 14 278.172 560 15 279.1417 480 13 279.1787 1688 46 280.1445 340 9 280.1832 1732 48 287.1459 492 13 288.1546 628 17 291.1388 312 8 293.1546 560 15 294.159 320 8 //