ACCESSION: MSBNK-Athens_Univ-AU203210
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.515 min
AC$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 435.2211
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$SPLASH: splash10-007a-0790000000-fed39bacd6a09288bbe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0564 C6H8FO+ 2 115.0554 9.19
117.0694 C9H9+ 2 117.0699 -4.11
119.0857 C9H11+ 2 119.0855 1.73
121.0652 C8H9O+ 2 121.0648 3.77
121.1017 C9H13+ 2 121.1012 4.5
123.0811 C5H12FO2+ 2 123.0816 -3.57
125.0601 C7H9O2+ 2 125.0597 3.38
125.0968 C5H14FO2+ 2 125.0972 -3.64
128.0622 C10H8+ 2 128.0621 0.85
129.0705 C7H10FO+ 2 129.071 -4.12
131.0513 C6H8FO2+ 2 131.0503 8.01
131.0862 C7H12FO+ 2 131.0867 -3.93
132.0573 C9H8O+ 2 132.057 2.41
132.0906 C10H12+ 1 132.0934 -20.72
133.0654 C9H9O+ 2 133.0648 4.24
133.1017 C10H13+ 2 133.1012 3.93
135.0808 C9H11O+ 2 135.0804 2.42
136.0844 C8[13]CH11O+ 1 136.0843 0.1
137.0613 C5H10FO3+ 2 137.0608 3.57
137.0966 C9H13O+ 2 137.0961 3.58
139.0752 C8H11O2+ 2 139.0754 -1.3
141.0711 C8H10FO+ 2 141.071 0.22
142.077 C11H10+ 2 142.0777 -4.76
143.0854 C11H11+ 2 143.0855 -0.95
144.0589 C7H9FO2+ 2 144.0581 5.23
144.0902 C11H12+ 1 144.0934 -21.59
145.0646 C10H9O+ 2 145.0648 -1.66
145.1017 C11H13+ 2 145.1012 3.74
146.0711 C10H10O+ 2 146.0726 -10.06
147.0809 C10H11O+ 2 147.0804 3.01
148.0842 C9[13]CH11O+ 1 148.0843 -0.94
149.0966 C10H13O+ 2 149.0961 3.46
151.0755 C9H11O2+ 2 151.0754 1.21
153.0703 C12H9+ 2 153.0699 2.64
153.0916 C6H14FO3+ 2 153.0921 -3.6
154.0956 C9H14O2+ 1 154.0988 -20.75
155.0846 C12H11+ 2 155.0855 -6.14
157.0652 C11H9O+ 2 157.0648 2.5
157.1016 C12H13+ 2 157.1012 2.64
158.0741 C8H11FO2+ 2 158.0738 2.15
159.081 C11H11O+ 2 159.0804 3.38
160.0857 C10[13]CH11O+ 1 160.0843 8.72
161.0605 C7H10FO3+ 2 161.0608 -2.39
161.0968 C8H14FO2+ 2 161.0972 -2.88
163.0766 C7H12FO3+ 2 163.0765 0.55
163.1135 C8H16FO2+ 2 163.1129 3.76
165.0707 C10H10FO+ 2 165.071 -2.04
165.0918 C7H14FO3+ 2 165.0921 -2.27
167.0864 C10H12FO+ 2 167.0867 -1.55
167.1069 C10H15O2+ 2 167.1067 1.24
168.0927 C13H12+ 2 168.0934 -3.8
169.0666 C9H10FO2+ 3 169.0659 4.04
169.1018 C10H14FO+ 2 169.1023 -2.96
170.0716 C12H10O+ 2 170.0726 -5.98
170.1079 C13H14+ 2 170.109 -6.32
171.0808 C12H11O+ 2 171.0804 2.06
171.1173 C13H15+ 2 171.1168 2.6
172.0854 C11[13]CH11O+ 1 172.0843 6.2
173.0964 C12H13O+ 2 173.0961 2
174.1005 C11[13]CH13O+ 1 174.1 2.87
175.0747 C11H11O2+ 2 175.0754 -4.01
175.1126 C9H16FO2+ 2 175.1129 -1.86
177.092 C8H14FO3+ 2 177.0921 -0.67
178.0776 C14H10+ 2 178.0777 -0.44
179.0858 C14H11+ 2 179.0855 1.33
179.109 C8H16FO3+ 2 179.1078 6.64
180.0931 C14H12+ 2 180.0934 -1.16
181.0651 C13H9O+ 2 181.0648 1.46
181.103 C11H14FO+ 3 181.1023 3.61
182.0726 C13H10O+ 2 182.0726 -0.08
183.0802 C13H11O+ 2 183.0804 -1.05
183.1176 C11H16FO+ 2 183.118 -1.98
184.0916 C10H13FO2+ 3 184.0894 12.11
185.0964 C13H13O+ 2 185.0961 1.56
186.1006 C12[13]CH13O+ 1 186.1 2.99
187.0765 C9H12FO3+ 2 187.0765 0.24
187.113 C10H16FO2+ 3 187.1129 0.7
188.0792 C12H12O2+ 1 188.0832 -21.06
188.1155 C13H16O+ 1 188.1196 -21.81
189.0719 C12H10FO+ 3 189.071 4.55
189.0924 C9H14FO3+ 2 189.0921 1.47
190.0762 C15H10+ 2 190.0777 -7.85
191.0875 C12H12FO+ 3 191.0867 4.49
192.0954 C12H13FO+ 3 192.0945 4.77
193.0873 C8H14FO4+ 2 193.0871 1.02
193.1018 C12H14FO+ 2 193.1023 -2.48
194.1093 C15H14+ 2 194.109 1.76
195.0818 C11H12FO2+ 3 195.0816 0.93
195.1009 C11H15O3+ 2 195.1016 -3.24
195.117 C15H15+ 2 195.1168 0.66
196.0885 C14H12O+ 2 196.0883 1.09
197.0963 C14H13O+ 2 197.0961 1
197.135 C12H18FO+ 4 197.1336 6.9
198.103 C13[13]CH13O+ 1 198.1 15.12
199.1125 C11H16FO2+ 2 199.1129 -1.96
200.1165 C14H16O+ 2 200.1196 -15.44
201.0919 C10H14FO3+ 2 201.0921 -1.41
201.1278 C14H17O+ 2 201.1274 2.11
203.0859 C16H11+ 2 203.0855 1.91
203.106 C13H15O2+ 2 203.1067 -3.33
204.0943 C13H13FO+ 3 204.0945 -1.09
205.101 C16H13+ 2 205.1012 -0.64
206.1093 C16H14+ 2 206.109 1.55
207.1169 C16H15+ 2 207.1168 0.57
208.0889 C12H13FO2+ 2 208.0894 -2.67
208.1208 C16H16+ 2 208.1247 -18.36
209.0964 C15H13O+ 2 209.0961 1.68
209.134 C13H18FO+ 3 209.1336 1.8
210.1041 C15H14O+ 2 210.1039 0.72
211.0783 C11H12FO3+ 2 211.0765 8.58
211.1125 C12H16FO2+ 3 211.1129 -1.73
212.1186 C15H16O+ 2 212.1196 -4.78
213.0912 C14H13O2+ 2 213.091 0.72
213.128 C12H18FO2+ 3 213.1285 -2.38
214.1332 C11[13]CH18FO2+ 1 214.1324 3.53
215.1071 C14H15O2+ 2 215.1067 2.27
216.0936 C17H12+ 2 216.0934 0.98
218.1066 C17H14+ 2 218.109 -10.8
219.1188 C14H16FO+ 4 219.118 3.71
220.1246 C17H16+ 2 220.1247 -0.06
221.0975 C13H14FO2+ 3 221.0972 1.14
221.133 C17H17+ 3 221.1325 2.35
222.106 C13H15FO2+ 3 222.1051 4.25
222.1487 C7H23FO6+ 2 222.1473 6.44
223.1125 C13H16FO2+ 3 223.1129 -1.64
224.1188 C16H16O+ 2 224.1196 -3.29
225.0909 C15H13O2+ 2 225.091 -0.37
225.1289 C13H18FO2+ 3 225.1285 1.8
226.0999 C12H15FO3+ 2 226.1 -0.38
227.1088 C12H16FO3+ 2 227.1078 4.53
227.144 C13H20FO2+ 3 227.1442 -0.78
228.1484 C12[13]CH20FO2+ 1 228.1481 1.31
229.1058 C11H17O5+ 4 229.1071 -5.66
229.1241 C12H18FO3+ 2 229.1234 2.69
230.1114 C15H15FO+ 4 230.1101 5.57
231.1164 C18H15+ 2 231.1168 -1.85
232.1249 C18H16+ 3 232.1247 1.18
233.098 C14H14FO2+ 3 233.0972 3.32
233.1326 C18H17+ 3 233.1325 0.53
234.1058 C14H15FO2+ 3 234.1051 3.3
235.1131 C14H16FO2+ 3 235.1129 0.83
235.1509 C15H20FO+ 4 235.1493 6.75
236.118 C13[13]CH16FO2+ 1 236.1168 5.07
236.1631 C8H25FO6+ 2 236.163 0.39
237.1284 C14H18FO2+ 3 237.1285 -0.5
237.1631 C18H21+ 2 237.1638 -2.98
238.1342 C13[13]CH18FO2+ 1 238.1324 7.42
239.1091 C13H16FO3+ 2 239.1078 5.63
239.1449 C14H20FO2+ 3 239.1442 2.96
240.114 C16H16O2+ 2 240.1145 -2.13
240.1483 C13[13]CH20FO2+ 1 240.1481 0.82
241.1249 C13H18FO3+ 2 241.1234 5.94
243.1176 C16H16FO+ 3 243.118 -1.58
244.1244 C19H16+ 2 244.1247 -1.01
245.0932 C18H13O+ 2 245.0961 -11.85
245.1038 C11H17O6+ 1 245.102 7.43
245.1319 C19H17+ 2 245.1325 -2.4
246.1043 C18H14O+ 3 246.1039 1.56
246.1419 C16H19FO+ 4 246.1414 2.03
247.1147 C15H16FO2+ 3 247.1129 7.53
247.1487 C19H19+ 3 247.1481 2.18
248.1205 C15H17FO2+ 3 248.1207 -0.67
249.1283 C15H18FO2+ 3 249.1285 -0.76
249.166 C16H22FO+ 4 249.1649 4.4
250.1342 C18H18O+ 2 250.1352 -4.1
250.1667 C19H22+ 2 250.1716 -19.49
251.109 C14H16FO3+ 2 251.1078 4.83
251.146 C15H20FO2+ 3 251.1442 7.15
252.1505 C18H20O+ 3 252.1509 -1.34
253.1237 C14H18FO3+ 2 253.1234 0.89
253.1602 C15H22FO2+ 3 253.1598 1.29
254.1275 C17H18O2+ 2 254.1301 -10.37
255.1387 C14H20FO3+ 2 255.1391 -1.56
256.1241 C20H16+ 3 256.1247 -2
257.1329 C20H17+ 3 257.1325 1.72
258.1419 C17H19FO+ 4 258.1414 1.78
259.111 C19H15O+ 2 259.1117 -2.96
259.1506 C17H20FO+ 4 259.1493 5.29
260.1208 C16H17FO2+ 3 260.1207 0.26
260.155 C20H20+ 2 260.156 -3.73
261.1291 C16H18FO2+ 3 261.1285 2.1
261.1657 C17H22FO+ 4 261.1649 3.02
262.1348 C19H18O+ 3 262.1352 -1.53
263.1098 C15H16FO3+ 2 263.1078 7.53
263.1435 C19H19O+ 3 263.143 1.62
263.1806 C17H24FO+ 4 263.1806 0.13
264.111 C18H16O2+ 2 264.1145 -13.29
264.1485 C19H20O+ 2 264.1509 -8.8
265.1233 C15H18FO3+ 2 265.1234 -0.51
265.1612 C16H22FO2+ 3 265.1598 5.25
266.1691 C16H23FO2+ 3 266.1677 5.35
267.1376 C18H19O2+ 2 267.138 -1.32
267.1758 C16H24FO2+ 3 267.1755 1.29
268.1471 C15H21FO3+ 2 268.1469 0.54
271.1119 C20H15O+ 3 271.1117 0.62
272.1204 C17H17FO2+ 3 272.1207 -1.26
273.1272 C20H17O+ 3 273.1274 -0.87
273.1639 C21H21+ 3 273.1638 0.58
274.1358 C20H18O+ 3 274.1352 2.02
275.1429 C20H19O+ 3 275.143 -0.59
276.1526 C17H21FO2+ 3 276.152 2.24
277.1248 C16H18FO3+ 2 277.1234 5.01
277.1596 C17H22FO2+ 3 277.1598 -0.99
278.1291 C19H18O2+ 2 278.1301 -3.78
278.1675 C17H23FO2+ 3 278.1677 -0.52
279.1378 C19H19O2+ 2 279.138 -0.69
279.1753 C17H24FO2+ 3 279.1755 -0.63
280.1799 C16[13]CH24FO2+ 1 280.1794 1.81
281.1539 C19H21O2+ 2 281.1536 1.04
281.1896 C20H25O+ 3 281.19 -1.45
283.1498 C19H20FO+ 4 283.1493 1.71
285.1334 C14H21O6+ 3 285.1333 0.53
286.1358 C18H19FO2+ 3 286.1364 -1.87
287.1408 C21H19O+ 2 287.143 -7.76
289.1225 C20H17O2+ 2 289.1223 0.53
289.1592 C21H21O+ 3 289.1587 1.71
290.1294 C20H18O2+ 2 290.1301 -2.46
290.1632 C21H22O+ 2 290.1665 -11.36
291.1386 C17H20FO3+ 2 291.1391 -1.55
291.176 C18H24FO2+ 3 291.1755 1.76
292.1793 C17[13]CH24FO2+ 1 292.1794 -0.22
293.1524 C20H21O2+ 2 293.1536 -4.13
294.1579 C20H22O2+ 2 294.1614 -12.11
295.1346 C16H20FO4+ 2 295.134 1.93
295.1695 C20H23O2+ 2 295.1693 0.67
296.1741 C20H24O2+ 2 296.1771 -10.04
297.1852 C20H25O2+ 2 297.1849 0.89
301.161 C19H22FO2+ 3 301.1598 3.97
302.1693 C18[13]CH22FO2+ 1 302.1637 18.46
304.147 C18H21FO3+ 2 304.1469 0.14
306.1649 C18H23FO3+ 2 306.1626 7.72
307.1708 C18H24FO3+ 2 307.1704 1.31
308.1722 C21H24O2+ 2 308.1771 -15.82
309.1867 C18H26FO3+ 2 309.186 2.25
311.1688 C17H24FO4+ 2 311.1653 11.08
312.172 C20H24O3+ 2 312.172 0.04
319.1703 C19H24FO3+ 2 319.1704 -0.24
320.1759 C18[13]CH24FO3+ 1 320.1743 4.88
325.1826 C18H26FO4+ 2 325.181 5.07
337.1831 C19H26FO4+ 2 337.181 6.22
338.184 C22H26O3+ 2 338.1876 -10.75
435.2236 C24H32FO6+ 1 435.2177 13.45
PK$NUM_PEAK: 242
PK$PEAK: m/z int. rel.int.
115.0564 608 24
117.0694 448 18
119.0857 2424 98
121.0652 6016 244
121.1017 1404 56
123.0811 1568 63
125.0601 656 26
125.0968 496 20
128.0622 1124 45
129.0705 888 36
131.0513 548 22
131.0862 2976 120
132.0573 1144 46
132.0906 404 16
133.0654 1780 72
133.1017 2732 110
135.0808 6316 256
136.0844 780 31
137.0613 392 15
137.0966 1580 64
139.0752 352 14
141.0711 1232 49
142.077 536 21
143.0854 2784 112
144.0589 348 14
144.0902 384 15
145.0646 3424 138
145.1017 2436 98
146.0711 656 26
147.0809 24624 999
148.0842 3040 123
149.0966 3316 134
151.0755 1636 66
153.0703 448 18
153.0916 2468 100
154.0956 316 12
155.0846 1052 42
157.0652 420 17
157.1016 1664 67
158.0741 1256 50
159.081 9284 376
160.0857 1120 45
161.0605 544 22
161.0968 6000 243
163.0766 684 27
163.1135 352 14
165.0707 808 32
165.0918 600 24
167.0864 576 23
167.1069 3012 122
168.0927 300 12
169.0666 904 36
169.1018 868 35
170.0716 600 24
170.1079 472 19
171.0808 14276 579
171.1173 856 34
172.0854 2216 89
173.0964 8848 358
174.1005 876 35
175.0747 836 33
175.1126 892 36
177.092 928 37
178.0776 608 24
179.0858 1052 42
179.109 536 21
180.0931 560 22
181.0651 628 25
181.103 624 25
182.0726 660 26
183.0802 988 40
183.1176 940 38
184.0916 588 23
185.0964 7696 312
186.1006 1608 65
187.0765 3524 142
187.113 2056 83
188.0792 748 30
188.1155 356 14
189.0719 444 18
189.0924 672 27
190.0762 308 12
191.0875 756 30
192.0954 576 23
193.0873 528 21
193.1018 1656 67
194.1093 528 21
195.0818 1316 53
195.1009 532 21
195.117 1280 51
196.0885 1364 55
197.0963 5340 216
197.135 468 18
198.103 1292 52
199.1125 2872 116
200.1165 448 18
201.0919 616 24
201.1278 300 12
203.0859 580 23
203.106 408 16
204.0943 736 29
205.101 812 32
206.1093 556 22
207.1169 1148 46
208.0889 1364 55
208.1208 320 12
209.0964 4164 168
209.134 1136 46
210.1041 2072 84
211.0783 604 24
211.1125 8304 336
212.1186 4360 176
213.0912 688 27
213.128 4252 172
214.1332 712 28
215.1071 2060 83
216.0936 428 17
218.1066 412 16
219.1188 1648 66
220.1246 892 36
221.0975 4096 166
221.133 892 36
222.106 4768 193
222.1487 812 32
223.1125 6312 256
224.1188 2188 88
225.0909 460 18
225.1289 3280 133
226.0999 312 12
227.1088 508 20
227.144 4628 187
228.1484 1088 44
229.1058 472 19
229.1241 300 12
230.1114 700 28
231.1164 1228 49
232.1249 368 14
233.098 644 26
233.1326 608 24
234.1058 1532 62
235.1131 6796 275
235.1509 1076 43
236.118 1500 60
236.1631 700 28
237.1284 11096 450
237.1631 688 27
238.1342 1984 80
239.1091 1216 49
239.1449 4400 178
240.114 476 19
240.1483 508 20
241.1249 912 37
243.1176 692 28
244.1244 800 32
245.0932 304 12
245.1038 348 14
245.1319 940 38
246.1043 568 23
246.1419 336 13
247.1147 1424 57
247.1487 552 22
248.1205 3328 135
249.1283 4040 163
249.166 964 39
250.1342 1480 60
250.1667 396 16
251.109 700 28
251.146 2056 83
252.1505 948 38
253.1237 1568 63
253.1602 3124 126
254.1275 540 21
255.1387 812 32
256.1241 344 13
257.1329 496 20
258.1419 800 32
259.111 884 35
259.1506 916 37
260.1208 1108 44
260.155 352 14
261.1291 2560 103
261.1657 880 35
262.1348 4152 168
263.1098 516 20
263.1435 6540 265
263.1806 344 13
264.111 492 19
264.1485 2436 98
265.1233 392 15
265.1612 2052 83
266.1691 748 30
267.1376 1280 51
267.1758 596 24
268.1471 340 13
271.1119 764 30
272.1204 872 35
273.1272 896 36
273.1639 684 27
274.1358 644 26
275.1429 2540 103
276.1526 3828 155
277.1248 928 37
277.1596 6308 255
278.1291 596 24
278.1675 4128 167
279.1378 584 23
279.1753 5884 238
280.1799 1524 61
281.1539 464 18
281.1896 452 18
283.1498 368 14
285.1334 304 12
286.1358 2100 85
287.1408 620 25
289.1225 740 30
289.1592 1192 48
290.1294 500 20
290.1632 332 13
291.1386 500 20
291.176 5696 231
292.1793 1800 73
293.1524 460 18
294.1579 308 12
295.1346 336 13
295.1695 1908 77
296.1741 440 17
297.1852 544 22
301.161 2996 121
302.1693 656 26
304.147 724 29
306.1649 640 25
307.1708 1088 44
308.1722 340 13
309.1867 1464 59
311.1688 992 40
312.172 328 13
319.1703 2844 115
320.1759 892 36
325.1826 404 16
337.1831 1496 60
338.184 536 21
435.2236 804 32
//
