MassBank Record: AU203211

Home Search Record Index Data Privacy Imprint


Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU203211
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 2032

CH$NAME: Betamethasone 21-Acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H31FO6 CH$EXACT_MASS: 434.2104669 CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1 CH$LINK: CAS 987-24-6 CH$LINK: CHEBI 31275 CH$LINK: PUBCHEM CID:443967 CH$LINK: INCHIKEY AKUJBENLRBOFTD-QZIXMDIESA-N CH$LINK: CHEMSPIDER 392014 CH$LINK: COMPTOX DTXSID8022668
AC$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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water 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$CHROMATOGRAPHY: RETENTION_TIME 1.515 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 435.2209 MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 MS$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$SPLASH: splash10-00ds-0970000000-0abefc2419b45cd2ef54 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 2 115.0542 -1.01 116.0601 C9H8+ 1 116.0621 -16.44 117.0703 C9H9+ 2 117.0699 3.77 119.0857 C9H11+ 2 119.0855 1.26 121.0652 C8H9O+ 2 121.0648 3.2 121.1016 C9H13+ 2 121.1012 3.42 122.0682 C7[13]CH9O+ 1 122.0687 -4.34 123.0817 C5H12FO2+ 2 123.0816 1.21 125.0597 C7H9O2+ 2 125.0597 0.21 127.0542 C10H7+ 2 127.0542 0.12 128.0628 C7H9FO+ 2 128.0632 -3.46 129.07 C10H9+ 2 129.0699 0.99 130.0773 C10H10+ 2 130.0777 -2.71 131.0503 C6H8FO2+ 2 131.0503 0.33 131.086 C10H11+ 2 131.0855 3.95 132.0575 C9H8O+ 2 132.057 4.21 132.0904 C10H12+ 1 132.0934 -22.31 133.0653 C9H9O+ 2 133.0648 4.07 133.1014 C10H13+ 2 133.1012 1.98 135.0808 C9H11O+ 2 135.0804 2.32 136.0846 C8[13]CH11O+ 1 136.0843 2.22 137.0603 C5H10FO3+ 2 137.0608 -3.86 137.0957 C9H13O+ 2 137.0961 -2.56 139.0567 C8H8FO+ 3 139.0554 9.69 139.0742 C8H11O2+ 2 139.0754 -8.24 141.07 C11H9+ 2 141.0699 0.6 142.0776 C11H10+ 2 142.0777 -0.46 143.0859 C11H11+ 2 143.0855 2.58 144.0568 C10H8O+ 2 144.057 -0.84 144.09 C11H12+ 1 144.0934 -23.6 145.0646 C10H9O+ 2 145.0648 -1.36 145.1015 C11H13+ 2 145.1012 1.91 146.0727 C10H10O+ 2 146.0726 0.4 147.0807 C10H11O+ 2 147.0804 1.57 148.0845 C9[13]CH11O+ 1 148.0843 1.01 149.0964 C10H13O+ 2 149.0961 2.21 150.1011 C10H14O+ 1 150.1039 -18.8 151.0753 C9H11O2+ 2 151.0754 -0.05 153.0708 C9H10FO+ 2 153.071 -1.48 153.091 C9H13O2+ 2 153.091 -0.28 154.0764 C12H10+ 2 154.0777 -8.72 155.0588 C4H11O6+ 1 155.055 24.44 155.0859 C12H11+ 2 155.0855 2.27 156.0913 C12H12+ 2 156.0934 -12.96 157.0661 C8H10FO2+ 2 157.0659 1.26 157.1015 C12H13+ 2 157.1012 1.94 158.0728 C11H10O+ 2 158.0726 1.1 159.0806 C11H11O+ 2 159.0804 0.82 160.0864 C10[13]CH11O+ 1 160.0843 12.62 161.0592 C10H9O2+ 2 161.0597 -2.97 161.0963 C11H13O+ 2 161.0961 1.51 163.0774 C7H12FO3+ 2 163.0765 5.32 165.0703 C13H9+ 2 165.0699 2.37 165.0916 C7H14FO3+ 2 165.0921 -3.22 166.0793 C10H11FO+ 2 166.0788 2.61 167.0854 C13H11+ 2 167.0855 -0.58 167.1071 C10H15O2+ 2 167.1067 2.46 168.0592 C9H9FO2+ 3 168.0581 6.3 168.0924 C13H12+ 2 168.0934 -5.37 169.0655 C9H10FO2+ 2 169.0659 -2.61 169.1005 C13H13+ 2 169.1012 -4.03 170.072 C12H10O+ 2 170.0726 -3.6 170.107 C13H14+ 2 170.109 -11.79 171.0812 C9H12FO2+ 2 171.0816 -2.49 171.1168 C13H15+ 2 171.1168 -0.26 172.0857 C8[13]CH12FO2+ 1 172.0855 1.08 173.0965 C12H13O+ 2 173.0961 2.33 174.1006 C11[13]CH13O+ 1 174.1 3.33 175.0765 C8H12FO3+ 2 175.0765 0.2 175.1108 C12H15O+ 2 175.1117 -5.26 177.0937 C8H14FO3+ 2 177.0921 8.54 178.0779 C14H10+ 2 178.0777 1.21 179.0861 C11H12FO+ 2 179.0867 -3.02 180.0926 C14H12+ 2 180.0934 -4.24 181.0651 C13H9O+ 2 181.0648 1.74 181.1024 C11H14FO+ 2 181.1023 0.61 182.072 C13H10O+ 2 182.0726 -3.17 183.0798 C13H11O+ 2 183.0804 -3.4 183.119 C11H16FO+ 3 183.118 5.76 184.0883 C13H12O+ 2 184.0883 -0.06 185.0594 C12H9O2+ 2 185.0597 -1.67 185.0964 C13H13O+ 2 185.0961 1.65 186.1013 C12[13]CH13O+ 1 186.1 6.87 187.076 C9H12FO3+ 2 187.0765 -2.86 187.111 C13H15O+ 2 187.1117 -4.08 188.079 C12H12O2+ 1 188.0832 -22.23 189.0728 C12H10FO+ 4 189.071 9.39 189.09 C12H13O2+ 2 189.091 -5.33 190.0783 C15H10+ 2 190.0777 3 191.0861 C15H11+ 2 191.0855 2.93 192.093 C15H12+ 2 192.0934 -2.08 193.1019 C12H14FO+ 2 193.1023 -1.98 194.0729 C14H10O+ 2 194.0726 1.64 194.1108 C12H15FO+ 3 194.1101 3.44 195.0812 C11H12FO2+ 2 195.0816 -1.73 195.1171 C15H15+ 2 195.1168 1.36 196.0886 C14H12O+ 2 196.0883 1.52 197.0965 C14H13O+ 2 197.0961 2.02 198.1024 C14H14O+ 2 198.1039 -7.76 199.076 C10H12FO3+ 2 199.0765 -2.62 199.1115 C14H15O+ 2 199.1117 -1.45 202.0773 C16H10+ 2 202.0777 -1.89 203.0852 C16H11+ 2 203.0855 -1.65 204.093 C16H12+ 2 204.0934 -1.71 205.1024 C13H14FO+ 3 205.1023 0.38 206.0756 C12H11FO2+ 3 206.0738 9.15 206.1102 C13H15FO+ 3 206.1101 0.11 207.0823 C12H12FO2+ 3 207.0816 3.55 207.117 C16H15+ 2 207.1168 0.61 208.0887 C15H12O+ 2 208.0883 2.01 208.1216 C16H16+ 2 208.1247 -14.46 209.0958 C15H13O+ 2 209.0961 -1.33 209.1317 C16H17+ 2 209.1325 -3.67 210.1032 C15H14O+ 2 210.1039 -3.64 211.1126 C12H16FO2+ 3 211.1129 -1.26 212.1182 C15H16O+ 2 212.1196 -6.44 213.0903 C14H13O2+ 2 213.091 -3.42 213.1286 C12H18FO2+ 3 213.1285 0.44 214.1316 C15H18O+ 2 214.1352 -16.88 215.0865 C14H12FO+ 3 215.0867 -0.99 215.1071 C14H15O2+ 2 215.1067 1.92 216.0941 C14H13FO+ 3 216.0945 -1.81 216.1093 C14H16O2+ 1 216.1145 -23.75 217.1028 C14H14FO+ 4 217.1023 2.11 218.1079 C17H14+ 2 218.109 -5 219.0808 C16H11O+ 2 219.0804 1.46 219.1175 C14H16FO+ 3 219.118 -1.96 220.0898 C13H13FO2+ 3 220.0894 1.63 220.1235 C17H16+ 2 220.1247 -5.1 221.0971 C13H14FO2+ 3 221.0972 -0.47 221.1325 C17H17+ 2 221.1325 0.18 222.1045 C13H15FO2+ 3 222.1051 -2.35 222.1385 C17H18+ 2 222.1403 -8.1 223.1114 C16H15O+ 2 223.1117 -1.54 224.1187 C16H16O+ 2 224.1196 -3.86 225.0906 C15H13O2+ 2 225.091 -1.62 225.1286 C13H18FO2+ 3 225.1285 0.12 226.1354 C16H18O+ 2 226.1352 0.88 227.109 C12H16FO3+ 2 227.1078 5.25 227.1431 C16H19O+ 2 227.143 0.35 228.0946 C15H13FO+ 3 228.0945 0.49 228.1474 C16H20O+ 2 228.1509 -15.2 229.1023 C15H14FO+ 3 229.1023 -0.08 230.1082 C18H14+ 2 230.109 -3.67 231.0819 C14H12FO2+ 3 231.0816 1.5 231.1174 C18H15+ 3 231.1168 2.39 232.0898 C14H13FO2+ 3 232.0894 1.59 232.1255 C15H17FO+ 3 232.1258 -1.39 233.0957 C17H13O+ 2 233.0961 -1.54 233.1306 C18H17+ 2 233.1325 -7.87 234.1038 C17H14O+ 2 234.1039 -0.66 234.1384 C18H18+ 2 234.1403 -8.19 235.112 C17H15O+ 3 235.1117 1.29 235.1475 C18H19+ 2 235.1481 -2.74 236.1194 C17H16O+ 2 236.1196 -0.58 236.1561 C18H20+ 3 236.156 0.53 237.1279 C17H17O+ 3 237.1274 2.11 237.1635 C18H21+ 2 237.1638 -1.05 238.1028 C13H15FO3+ 2 238.1 11.88 238.1329 C16[13]CH17O+ 1 238.1313 6.6 239.1071 C16H15O2+ 2 239.1067 2.02 239.1436 C17H19O+ 3 239.143 2.16 240.1121 C16H16O2+ 2 240.1145 -10.03 240.1512 C17H20O+ 3 240.1509 1.57 241.1048 C12H17O5+ 4 241.1071 -9.43 241.1211 C16H17O2+ 2 241.1223 -4.83 242.1096 C19H14+ 3 242.109 2.28 243.1175 C16H16FO+ 3 243.118 -1.75 244.1235 C19H16+ 2 244.1247 -4.57 245.0967 C15H14FO2+ 3 245.0972 -2.24 245.1349 C16H18FO+ 4 245.1336 5.24 246.1041 C18H14O+ 3 246.1039 0.57 246.1372 C19H18+ 2 246.1403 -12.7 247.1124 C15H16FO2+ 3 247.1129 -1.83 247.149 C16H20FO+ 4 247.1493 -0.89 248.1203 C15H17FO2+ 3 248.1207 -1.5 249.1273 C18H17O+ 3 249.1274 -0.23 249.1647 C16H22FO+ 4 249.1649 -0.72 250.1338 C18H18O+ 2 250.1352 -5.74 250.1697 C19H22+ 2 250.1716 -7.55 251.1118 C14H16FO3+ 2 251.1078 16.06 251.1438 C15H20FO2+ 3 251.1442 -1.61 252.151 C18H20O+ 3 252.1509 0.4 253.1228 C17H17O2+ 2 253.1223 1.8 253.158 C18H21O+ 2 253.1587 -2.69 257.1318 C20H17+ 2 257.1325 -2.77 258.1432 C17H19FO+ 4 258.1414 6.74 259.1116 C19H15O+ 3 259.1117 -0.42 259.1494 C17H20FO+ 4 259.1493 0.57 260.1209 C16H17FO2+ 3 260.1207 0.75 261.128 C16H18FO2+ 3 261.1285 -1.88 261.1645 C17H22FO+ 4 261.1649 -1.78 262.1366 C16H19FO2+ 3 262.1364 0.86 263.1067 C18H15O2+ 2 263.1067 0.27 263.1446 C16H20FO2+ 3 263.1442 1.57 264.1144 C18H16O2+ 2 264.1145 -0.24 264.15 C15[13]CH20FO2+ 1 264.1481 7.19 265.1599 C16H22FO2+ 3 265.1598 0.43 266.1651 C19H22O+ 2 266.1665 -5.44 267.1402 C15H20FO3+ 2 267.1391 4.08 268.1301 C14H20O5+ 4 268.1305 -1.49 269.1331 C18H18FO+ 4 269.1336 -1.85 271.1137 C17H16FO2+ 3 271.1129 3.1 271.1477 C21H19+ 3 271.1481 -1.48 272.1223 C17H17FO2+ 3 272.1207 5.69 273.1286 C17H18FO2+ 3 273.1285 0.4 274.1356 C20H18O+ 3 274.1352 1.41 275.1052 C19H15O2+ 2 275.1067 -5.35 275.1415 C20H19O+ 2 275.143 -5.59 276.1142 C19H16O2+ 2 276.1145 -1.08 276.1525 C17H21FO2+ 3 276.152 1.9 277.1227 C19H17O2+ 2 277.1223 1.51 277.1579 C20H21O+ 3 277.1587 -2.71 278.1682 C17H23FO2+ 3 278.1677 2.09 279.14 C16H20FO3+ 2 279.1391 3.18 279.1761 C17H24FO2+ 3 279.1755 2.14 285.1289 C18H18FO2+ 3 285.1285 1.11 286.1353 C21H18O+ 3 286.1352 0.24 287.1432 C21H19O+ 3 287.143 0.57 289.1234 C17H18FO3+ 2 289.1234 -0.13 289.1591 C21H21O+ 3 289.1587 1.26 290.126 C20H18O2+ 2 290.1301 -14.28 291.1412 C17H20FO3+ 2 291.1391 7.31 291.1764 C18H24FO2+ 3 291.1755 3.22 292.1824 C21H24O+ 3 292.1822 0.78 293.1521 C20H21O2+ 2 293.1536 -5.26 295.1702 C17H24FO3+ 2 295.1704 -0.73 301.1616 C19H22FO2+ 3 301.1598 5.99 302.1604 C22H22O+ 2 302.1665 -20.15 304.1518 C18H21FO3+ 2 304.1469 15.95 305.1561 C18H22FO3+ 2 305.1547 4.52 306.1664 C18H23FO3+ 2 306.1626 12.5 309.1858 C18H26FO3+ 2 309.186 -0.93 319.167 C22H23O2+ 2 319.1693 -7.03 PK$NUM_PEAK: 234 PK$PEAK: m/z int. rel.int. 115.0541 1540 68 116.0601 312 13 117.0703 900 40 119.0857 2916 130 121.0652 6496 290 121.1016 1176 52 122.0682 664 29 123.0817 980 43 125.0597 408 18 127.0542 304 13 128.0628 3404 152 129.07 2032 90 130.0773 396 17 131.0503 596 26 131.086 2676 119 132.0575 1452 64 132.0904 464 20 133.0653 1404 62 133.1014 1752 78 135.0808 5748 256 136.0846 528 23 137.0603 488 21 137.0957 628 28 139.0567 332 14 139.0742 396 17 141.07 2004 89 142.0776 1164 51 143.0859 3964 177 144.0568 1520 67 144.09 936 41 145.0646 3616 161 145.1015 2408 107 146.0727 1020 45 147.0807 22372 999 148.0845 2280 101 149.0964 1904 85 150.1011 392 17 151.0753 692 30 153.0708 876 39 153.091 1224 54 154.0764 720 32 155.0588 380 16 155.0859 2376 106 156.0913 564 25 157.0661 696 31 157.1015 1436 64 158.0728 2784 124 159.0806 10876 485 160.0864 1996 89 161.0592 464 20 161.0963 4308 192 163.0774 796 35 165.0703 852 38 165.0916 388 17 166.0793 620 27 167.0854 1428 63 167.1071 816 36 168.0592 428 19 168.0924 664 29 169.0655 1400 62 169.1005 1504 67 170.072 912 40 170.107 484 21 171.0812 11536 515 171.1168 684 30 172.0857 1560 69 173.0965 6236 278 174.1006 1304 58 175.0765 508 22 175.1108 708 31 177.0937 412 18 178.0779 1592 71 179.0861 2648 118 180.0926 712 31 181.0651 1380 61 181.1024 1368 61 182.072 1036 46 183.0798 1816 81 183.119 808 36 184.0883 768 34 185.0594 472 21 185.0964 5508 245 186.1013 1212 54 187.076 2688 120 187.111 1612 71 188.079 428 19 189.0728 656 29 189.09 532 23 190.0783 800 35 191.0861 1264 56 192.093 1036 46 193.1019 2628 117 194.0729 508 22 194.1108 1044 46 195.0812 2184 97 195.1171 1052 46 196.0886 2740 122 197.0965 5440 242 198.1024 1608 71 199.076 392 17 199.1115 1656 73 202.0773 348 15 203.0852 904 40 204.093 1912 85 205.1024 1640 73 206.0756 300 13 206.1102 1016 45 207.0823 940 41 207.117 2016 90 208.0887 2376 106 208.1216 492 21 209.0958 4956 221 209.1317 1060 47 210.1032 2744 122 211.1126 5348 238 212.1182 3640 162 213.0903 740 33 213.1286 2384 106 214.1316 460 20 215.0865 528 23 215.1071 1120 50 216.0941 756 33 216.1093 508 22 217.1028 460 20 218.1079 448 20 219.0808 748 33 219.1175 1832 81 220.0898 712 31 220.1235 888 39 221.0971 4432 197 221.1325 848 37 222.1045 6124 273 222.1385 352 15 223.1114 5172 230 224.1187 1848 82 225.0906 404 18 225.1286 1736 77 226.1354 852 38 227.109 348 15 227.1431 1308 58 228.0946 328 14 228.1474 492 21 229.1023 1108 49 230.1082 740 33 231.0819 368 16 231.1174 928 41 232.0898 600 26 232.1255 544 24 233.0957 1372 61 233.1306 432 19 234.1038 2104 93 234.1384 408 18 235.112 5100 227 235.1475 1064 47 236.1194 2152 96 236.1561 628 28 237.1279 5468 244 237.1635 336 15 238.1028 404 18 238.1329 1540 68 239.1071 572 25 239.1436 1936 86 240.1121 320 14 240.1512 308 13 241.1048 372 16 241.1211 368 16 242.1096 304 13 243.1175 808 36 244.1235 952 42 245.0967 1080 48 245.1349 860 38 246.1041 1228 54 246.1372 464 20 247.1124 2820 125 247.149 536 23 248.1203 3480 155 249.1273 2968 132 249.1647 448 20 250.1338 1200 53 250.1697 304 13 251.1118 344 15 251.1438 1356 60 252.151 1268 56 253.1228 424 18 253.158 1160 51 257.1318 320 14 258.1432 572 25 259.1116 864 38 259.1494 392 17 260.1209 1852 82 261.128 3484 155 261.1645 884 39 262.1366 3360 150 263.1067 440 19 263.1446 6028 269 264.1144 324 14 264.15 1468 65 265.1599 868 38 266.1651 388 17 267.1402 532 23 268.1301 384 17 269.1331 300 13 271.1137 1484 66 271.1477 388 17 272.1223 832 37 273.1286 520 23 274.1356 756 33 275.1052 320 14 275.1415 788 35 276.1142 360 16 276.1525 2652 118 277.1227 408 18 277.1579 1960 87 278.1682 1116 49 279.14 436 19 279.1761 1368 61 285.1289 500 22 286.1353 1264 56 287.1432 664 29 289.1234 448 20 289.1591 536 23 290.126 352 15 291.1412 312 13 291.1764 1252 55 292.1824 340 15 293.1521 336 15 295.1702 468 20 301.1616 1012 45 302.1604 388 17 304.1518 428 19 305.1561 316 14 306.1664 320 14 309.1858 416 18 319.167 512 22 //