ACCESSION: MSBNK-Athens_Univ-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, 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 435.2209
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
//
