MassBank Record: AU107610

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Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU107610
RECORD_TITLE: Methylprednisolone; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$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 1.816 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$FOCUSED_ION: BASE_PEAK 375.2168 MS$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: splash10-01p9-0960000000-4d3725233bbee5eaaff9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0536 C9H7+ 1 115.0542 -5.11 116.0605 C9H8+ 1 116.0621 -13.58 117.0697 C9H9+ 1 117.0699 -1.44 119.0847 C9H11+ 1 119.0855 -6.85 121.0643 C8H9O+ 1 121.0648 -3.66 121.1007 C9H13+ 1 121.1012 -3.59 122.0678 C7[13]CH9O+ 1 122.0687 -7.24 123.0437 C7H7O2+ 1 123.0441 -3.22 123.0793 C8H11O+ 1 123.0804 -9.15 125.0595 C7H9O2+ 1 125.0597 -1.89 127.0527 C10H7+ 1 127.0542 -11.95 128.0625 C10H8+ 1 128.0621 3.66 129.0697 C10H9+ 1 129.0699 -1.56 130.0766 C10H10+ 1 130.0777 -8.74 131.0486 C9H7O+ 1 131.0491 -4.44 131.0853 C10H11+ 1 131.0855 -2.05 132.0549 C9H8O+ 1 132.057 -15.76 132.0909 C10H12+ 1 132.0934 -18.38 133.0636 C9H9O+ 1 133.0648 -8.64 133.1008 C10H13+ 1 133.1012 -2.83 135.0798 C9H11O+ 1 135.0804 -4.72 136.084 C8[13]CH11O+ 1 136.0843 -2.79 137.0591 C8H9O2+ 1 137.0597 -4.35 137.095 C9H13O+ 1 137.0961 -7.82 141.0689 C11H9+ 1 141.0699 -6.96 142.0763 C11H10+ 1 142.0777 -9.8 143.0851 C11H11+ 1 143.0855 -3.26 144.0565 C10H8O+ 1 144.057 -3.54 144.0918 C11H12+ 1 144.0934 -10.64 145.0643 C10H9O+ 1 145.0648 -3.67 145.1004 C11H13+ 1 145.1012 -5.4 146.0723 C10H10O+ 1 146.0726 -2.16 146.1048 C10[13]CH13+ 1 146.1051 -1.87 147.0796 C10H11O+ 1 147.0804 -5.85 147.1163 C11H15+ 1 147.1168 -3.73 148.0838 C9[13]CH11O+ 1 148.0843 -3.47 149.0957 C10H13O+ 1 149.0961 -2.34 151.0753 C9H11O2+ 1 151.0754 -0.06 152.0604 C12H8+ 1 152.0621 -10.81 153.0703 C12H9+ 1 153.0699 3.06 154.0761 C12H10+ 1 154.0777 -10.25 155.0851 C12H11+ 1 155.0855 -2.47 156.0914 C12H12+ 1 156.0934 -12.7 157.0636 C11H9O+ 1 157.0648 -7.78 157.1005 C12H13+ 1 157.1012 -4.22 158.072 C11H10O+ 1 158.0726 -3.77 159.0796 C11H11O+ 1 159.0804 -5.55 159.1155 C12H15+ 1 159.1168 -8.43 160.0859 C11H12O+ 1 160.0883 -15.04 160.1214 C12H16+ 1 160.1247 -20.02 161.0955 C11H13O+ 1 161.0961 -3.42 162.0987 C10[13]CH13O+ 1 162.1 -7.9 165.0695 C13H9+ 1 165.0699 -2.21 165.0886 C10H13O2+ 1 165.091 -14.48 166.0755 C13H10+ 1 166.0777 -13.08 167.085 C13H11+ 1 167.0855 -3.22 168.0918 C13H12+ 1 168.0934 -9.26 169.0646 C12H9O+ 1 169.0648 -1.04 169.0998 C13H13+ 1 169.1012 -8.09 170.072 C12H10O+ 1 170.0726 -3.8 170.1067 C13H14+ 1 170.109 -13.76 171.0795 C12H11O+ 1 171.0804 -5.71 171.1154 C13H15+ 1 171.1168 -8.47 172.0872 C12H12O+ 1 172.0883 -6.31 172.125 C13H16+ 1 172.1247 2.02 173.0947 C12H13O+ 1 173.0961 -7.84 173.1319 C13H17+ 1 173.1325 -3.57 174.1013 C11[13]CH13O+ 1 174.1 7.52 175.111 C12H15O+ 1 175.1117 -4.43 175.1465 C13H19+ 1 175.1481 -9.26 177.091 C11H13O2+ 1 177.091 -0.14 178.0761 C14H10+ 1 178.0777 -8.99 179.0838 C14H11+ 1 179.0855 -9.8 180.0917 C14H12+ 1 180.0934 -9.12 181.0641 C13H9O+ 1 181.0648 -3.93 181.1003 C14H13+ 1 181.1012 -5.09 182.072 C13H10O+ 1 182.0726 -3.31 182.1087 C14H14+ 1 182.109 -1.63 183.0796 C13H11O+ 1 183.0804 -4.83 183.1159 C14H15+ 1 183.1168 -4.93 184.0878 C13H12O+ 1 184.0883 -2.36 185.0954 C13H13O+ 1 185.0961 -3.8 186.0992 C12[13]CH13O+ 1 186.1 -4.49 187.1113 C13H15O+ 1 187.1117 -2.51 188.1149 C12[13]CH15O+ 1 188.1156 -3.71 189.0905 C12H13O2+ 1 189.091 -2.45 189.126 C13H17O+ 1 189.1274 -7.59 191.0843 C15H11+ 1 191.0855 -6.3 191.1408 C13H19O+ 1 191.143 -11.88 192.0944 C15H12+ 1 192.0934 5.43 193.1004 C15H13+ 1 193.1012 -4.24 194.072 C14H10O+ 1 194.0726 -3.35 194.1091 C14[13]CH13+ 1 194.1051 20.62 195.0799 C14H11O+ 1 195.0804 -2.58 195.1155 C15H15+ 1 195.1168 -6.8 196.0871 C14H12O+ 1 196.0883 -6.15 196.1231 C15H16+ 1 196.1247 -7.9 197.0948 C14H13O+ 1 197.0961 -6.47 197.1321 C15H17+ 1 197.1325 -2.1 198.1024 C14H14O+ 1 198.1039 -7.81 199.1112 C14H15O+ 1 199.1117 -2.48 200.1149 C13[13]CH15O+ 1 200.1156 -3.66 201.0916 C13H13O2+ 1 201.091 3.05 201.127 C14H17O+ 1 201.1274 -1.89 202.0763 C16H10+ 1 202.0777 -6.82 203.0826 C16H11+ 1 203.0855 -14.48 203.1051 C13H15O2+ 1 203.1067 -7.43 203.1411 C14H19O+ 1 203.143 -9.51 204.0925 C16H12+ 1 204.0934 -4.28 205.1006 C16H13+ 1 205.1012 -3 206.1069 C16H14+ 1 206.109 -10.11 207.0811 C15H11O+ 1 207.0804 3.14 207.1161 C16H15+ 1 207.1168 -3.29 208.087 C15H12O+ 1 208.0883 -6.27 208.1248 C16H16+ 1 208.1247 0.84 209.0954 C15H13O+ 1 209.0961 -3.48 209.133 C16H17+ 1 209.1325 2.66 210.1027 C15H14O+ 1 210.1039 -5.79 211.1109 C15H15O+ 1 211.1117 -3.97 212.116 C14[13]CH15O+ 1 212.1156 1.65 213.0905 C14H13O2+ 1 213.091 -2.46 213.1265 C15H17O+ 1 213.1274 -3.97 214.1299 C14[13]CH17O+ 1 214.1313 -6.3 217.0997 C17H13+ 1 217.1012 -6.95 218.1091 C17H14+ 1 218.109 0.24 219.0803 C16H11O+ 1 219.0804 -0.75 219.1147 C17H15+ 1 219.1168 -9.64 220.0891 C16H12O+ 1 220.0883 3.97 220.1234 C17H16+ 1 220.1247 -5.53 221.0958 C16H13O+ 1 221.0961 -1.48 221.1313 C17H17+ 1 221.1325 -5.54 222.1029 C16H14O+ 1 222.1039 -4.46 222.1349 C17H18+ 1 222.1403 -24.32 223.1105 C16H15O+ 1 223.1117 -5.6 224.1169 C16H16O+ 1 224.1196 -12.08 225.1256 C16H17O+ 1 225.1274 -7.86 225.1641 C17H21+ 2 225.1638 1.56 226.1313 C16H18O+ 1 226.1352 -17.15 227.1066 C15H15O2+ 1 227.1067 -0.2 227.1417 C16H19O+ 1 227.143 -6.11 228.1467 C16H20O+ 1 228.1509 -18.3 229.1243 C15H17O2+ 1 229.1223 8.86 231.0793 C17H11O+ 1 231.0804 -4.96 231.117 C18H15+ 2 231.1168 0.96 231.1378 C15H19O2+ 1 231.138 -0.5 232.0885 C17H12O+ 1 232.0883 1.13 233.0951 C17H13O+ 1 233.0961 -4.07 233.1315 C18H17+ 1 233.1325 -4.17 234.1046 C17H14O+ 1 234.1039 2.85 234.1358 C18H18+ 1 234.1403 -19.28 235.1117 C17H15O+ 1 235.1117 -0.34 235.1472 C18H19+ 1 235.1481 -3.98 236.1188 C17H16O+ 1 236.1196 -3.27 237.1268 C17H17O+ 1 237.1274 -2.45 238.1338 C17H18O+ 1 238.1352 -5.74 239.1055 C16H15O2+ 1 239.1067 -4.69 239.1418 C17H19O+ 1 239.143 -5.28 240.1478 C17H20O+ 1 240.1509 -12.68 241.1219 C16H17O2+ 1 241.1223 -1.59 241.1569 C17H21O+ 1 241.1587 -7.27 243.1158 C19H15+ 1 243.1168 -4.24 244.1195 C19H16+ 1 244.1247 -21.25 245.0958 C18H13O+ 1 245.0961 -1.25 245.1294 C19H17+ 1 245.1325 -12.65 246.1045 C18H14O+ 1 246.1039 2.29 247.1099 C18H15O+ 1 247.1117 -7.44 248.1195 C18H16O+ 1 248.1196 -0.16 249.127 C18H17O+ 1 249.1274 -1.67 250.1339 C18H18O+ 1 250.1352 -5.07 251.1042 C17H15O2+ 1 251.1067 -9.63 251.1428 C18H19O+ 1 251.143 -1.07 252.1197 C17H16O2+ 1 252.1145 20.59 252.147 C17[13]CH19O+ 1 252.1469 0.35 253.1581 C18H21O+ 1 253.1587 -2.43 254.1618 C17[13]CH21O+ 1 254.1626 -3.07 255.1362 C17H19O2+ 1 255.138 -6.7 255.1734 C18H23O+ 1 255.1743 -3.82 259.1108 C19H15O+ 1 259.1117 -3.64 259.1492 C20H19+ 2 259.1481 4.31 260.1182 C19H16O+ 1 260.1196 -5.24 261.1271 C19H17O+ 1 261.1274 -1.01 261.1632 C20H21+ 2 261.1638 -2.25 262.1332 C19H18O+ 1 262.1352 -7.69 263.1049 C18H15O2+ 1 263.1067 -6.55 263.142 C19H19O+ 1 263.143 -3.81 263.1795 C20H23+ 2 263.1794 0.14 264.1151 C18H16O2+ 1 264.1145 2.39 264.1499 C19H20O+ 1 264.1509 -3.66 264.1828 C20H24+ 1 264.1873 -16.68 265.1214 C18H17O2+ 1 265.1223 -3.44 265.1581 C19H21O+ 1 265.1587 -2.17 266.1292 C18H18O2+ 1 266.1301 -3.34 266.1608 C18[13]CH21O+ 1 266.1626 -6.89 267.136 C18H19O2+ 1 267.138 -7.44 267.164 C15H23O4+ 1 267.1591 18.5 268.1445 C18H20O2+ 1 268.1458 -4.82 269.1522 C18H21O2+ 1 269.1536 -5.06 273.1262 C20H17O+ 1 273.1274 -4.21 274.1366 C20H18O+ 1 274.1352 5.13 275.1437 C20H19O+ 1 275.143 2.24 276.1493 C20H20O+ 1 276.1509 -5.81 277.1593 C20H21O+ 1 277.1587 2.09 278.1635 C20H22O+ 1 278.1665 -10.68 279.1372 C19H19O2+ 1 279.138 -2.56 279.1734 C20H23O+ 1 279.1743 -3.53 280.181 C20H24O+ 1 280.1822 -4.31 281.1857 C19[13]CH24O+ 1 281.1861 -1.21 282.1891 C16H26O4+ 1 282.1826 23.07 287.1465 C21H19O+ 1 287.143 12.15 288.151 C21H20O+ 1 288.1509 0.34 289.1578 C21H21O+ 1 289.1587 -3.04 290.1638 C21H22O+ 1 290.1665 -9.44 291.1725 C21H23O+ 1 291.1743 -6.21 292.1786 C21H24O+ 1 292.1822 -12.37 293.1528 C20H21O2+ 1 293.1536 -2.59 293.1904 C21H25O+ 1 293.19 1.25 294.1584 C20H22O2+ 1 294.1614 -10.29 294.193 C21H26O+ 1 294.1978 -16.43 297.1461 C19H21O3+ 1 297.1485 -8.3 303.1739 C22H23O+ 1 303.1743 -1.59 306.1633 C21H22O2+ 1 306.1614 5.94 308.176 C21H24O2+ 1 308.1771 -3.38 309.1872 C21H25O2+ 1 309.1849 7.51 311.164 C20H23O3+ 1 311.1642 -0.69 321.1851 C22H25O2+ 1 321.1849 0.68 PK$NUM_PEAK: 225 PK$PEAK: m/z int. rel.int. 115.0536 2392 61 116.0605 424 10 117.0697 2140 54 119.0847 2724 69 121.0643 11376 290 121.1007 572 14 122.0678 1244 31 123.0437 368 9 123.0793 708 18 125.0595 512 13 127.0527 424 10 128.0625 1324 33 129.0697 2464 62 130.0766 1136 28 131.0486 692 17 131.0853 4032 102 132.0549 360 9 132.0909 396 10 133.0636 1496 38 133.1008 4360 111 135.0798 24672 629 136.084 2432 62 137.0591 1516 38 137.095 692 17 141.0689 2496 63 142.0763 2236 57 143.0851 3144 80 144.0565 1012 25 144.0918 1016 25 145.0643 5776 147 145.1004 4680 119 146.0723 4424 112 146.1048 532 13 147.0796 5848 149 147.1163 1588 40 148.0838 852 21 149.0957 2276 58 151.0753 492 12 152.0604 520 13 153.0703 744 18 154.0761 496 12 155.0851 1780 45 156.0914 668 17 157.0636 1488 37 157.1005 2716 69 158.072 4492 114 159.0796 12912 329 159.1155 1728 44 160.0859 3340 85 160.1214 348 8 161.0955 39156 999 162.0987 4924 125 165.0695 1040 26 165.0886 936 23 166.0755 892 22 167.085 1264 32 168.0918 696 17 169.0646 596 15 169.0998 1416 36 170.072 820 20 170.1067 476 12 171.0795 4832 123 171.1154 1504 38 172.0872 5240 133 172.125 348 8 173.0947 9460 241 173.1319 932 23 174.1013 1332 33 175.111 3084 78 175.1465 376 9 177.091 1652 42 178.0761 868 22 179.0838 1216 31 180.0917 856 21 181.0641 1068 27 181.1003 1360 34 182.072 560 14 182.1087 372 9 183.0796 1760 44 183.1159 1028 26 184.0878 1100 28 185.0954 30284 772 186.0992 4232 107 187.1113 16964 432 188.1149 2352 60 189.0905 3480 88 189.126 696 17 191.0843 488 12 191.1408 436 11 192.0944 760 19 193.1004 3760 95 194.072 520 13 194.1091 1000 25 195.0799 3720 94 195.1155 1520 38 196.0871 5388 137 196.1231 328 8 197.0948 4556 116 197.1321 692 17 198.1024 2380 60 199.1112 5448 138 200.1149 820 20 201.0916 460 11 201.127 1228 31 202.0763 460 11 203.0826 516 13 203.1051 352 8 203.1411 436 11 204.0925 1140 29 205.1006 844 21 206.1069 1256 32 207.0811 328 8 207.1161 1144 29 208.087 2204 56 208.1248 364 9 209.0954 8524 217 209.133 1072 27 210.1027 4512 115 211.1109 21752 554 212.116 4644 118 213.0905 420 10 213.1265 6044 154 214.1299 1212 30 217.0997 776 19 218.1091 864 22 219.0803 464 11 219.1147 1024 26 220.0891 368 9 220.1234 1716 43 221.0958 1496 38 221.1313 1116 28 222.1029 5580 142 222.1349 348 8 223.1105 7968 203 224.1169 5148 131 225.1256 5936 151 225.1641 628 16 226.1313 1708 43 227.1066 600 15 227.1417 2368 60 228.1467 484 12 229.1243 468 11 231.0793 564 14 231.117 596 15 231.1378 876 22 232.0885 640 16 233.0951 1320 33 233.1315 760 19 234.1046 1320 33 234.1358 428 10 235.1117 3596 91 235.1472 1244 31 236.1188 4516 115 237.1268 9108 232 238.1338 7120 181 239.1055 484 12 239.1418 4952 126 240.1478 1600 40 241.1219 316 8 241.1569 584 14 243.1158 368 9 244.1195 316 8 245.0958 740 18 245.1294 404 10 246.1045 1904 48 247.1099 1348 34 248.1195 1936 49 249.127 3080 78 250.1339 2076 52 251.1042 624 15 251.1428 7796 198 252.1197 380 9 252.147 1972 50 253.1581 9148 233 254.1618 1804 46 255.1362 356 9 255.1734 856 21 259.1108 1132 28 259.1492 428 10 260.1182 932 23 261.1271 1920 48 261.1632 364 9 262.1332 1684 42 263.1049 336 8 263.142 2576 65 263.1795 2204 56 264.1151 480 12 264.1499 1604 40 264.1828 600 15 265.1214 636 16 265.1581 10184 259 266.1292 488 12 266.1608 2516 64 267.136 1368 34 267.164 492 12 268.1445 468 11 269.1522 580 14 273.1262 1996 50 274.1366 932 23 275.1437 1084 27 276.1493 536 13 277.1593 1204 30 278.1635 1208 30 279.1372 1568 40 279.1734 3576 91 280.181 6288 160 281.1857 2044 52 282.1891 320 8 287.1465 328 8 288.151 1116 28 289.1578 376 9 290.1638 348 8 291.1725 1332 33 292.1786 372 9 293.1528 816 20 293.1904 968 24 294.1584 300 7 294.193 348 8 297.1461 460 11 303.1739 1184 30 306.1633 344 8 308.176 744 18 309.1872 880 22 311.164 328 8 321.1851 504 12 //