ACCESSION: MSBNK-Athens_Univ-AU203209
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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 134.0718
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$SPLASH: splash10-00p4-0692000000-cfa58477521f183c1b85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0858 C9H11+ 2 119.0855 2.62
121.0652 C8H9O+ 2 121.0648 3.58
121.1013 C9H13+ 2 121.1012 0.89
123.0815 C5H12FO2+ 2 123.0816 -0.69
125.0605 C4H10FO3+ 2 125.0608 -3.15
125.098 C5H14FO2+ 2 125.0972 5.85
128.0622 C10H8+ 2 128.0621 0.87
129.07 C10H9+ 2 129.0699 0.59
131.0852 C10H11+ 2 131.0855 -2.26
132.0597 C6H9FO2+ 3 132.0581 11.82
133.0651 C9H9O+ 2 133.0648 2.41
133.0846 C6H13O3+ 2 133.0859 -9.7
133.1014 C10H13+ 2 133.1012 1.73
135.0807 C9H11O+ 2 135.0804 1.66
135.1187 C7H16FO+ 2 135.118 5.36
136.0839 C8[13]CH11O+ 1 136.0843 -3.18
137.0615 C5H10FO3+ 2 137.0608 4.59
137.0964 C9H13O+ 2 137.0961 2.01
139.0757 C8H11O2+ 2 139.0754 2.47
141.0717 C8H10FO+ 2 141.071 4.92
143.0861 C11H11+ 2 143.0855 3.91
144.0576 C7H9FO2+ 2 144.0581 -3.52
145.0656 C7H10FO2+ 2 145.0659 -2.01
145.1015 C11H13+ 2 145.1012 2.44
147.0805 C10H11O+ 2 147.0804 0.52
148.0835 C9[13]CH11O+ 1 148.0843 -5.69
149.0964 C10H13O+ 2 149.0961 2.38
151.0762 C6H12FO3+ 2 151.0765 -2.23
151.1118 C10H15O+ 2 151.1117 0.18
153.0912 C9H13O2+ 2 153.091 1.24
154.0957 C9H14O2+ 1 154.0988 -20.17
154.1222 C3H19FO5+ 2 154.1211 6.8
155.0711 C5H12FO4+ 2 155.0714 -2.16
155.0869 C9H12FO+ 2 155.0867 1.53
157.0633 C11H9O+ 2 157.0648 -9.32
157.1018 C9H14FO+ 2 157.1023 -3.35
158.0733 C8H11FO2+ 2 158.0738 -3.11
159.0808 C11H11O+ 2 159.0804 2.36
160.0842 C10[13]CH11O+ 1 160.0843 -0.91
161.0593 C10H9O2+ 2 161.0597 -2.37
161.0964 C11H13O+ 2 161.0961 2.13
162.0987 C10[13]CH13O+ 1 162.1 -7.8
163.0748 C10H11O2+ 2 163.0754 -3.57
163.1112 C11H15O+ 2 163.1117 -3.51
165.0911 C10H13O2+ 2 165.091 0.69
167.1066 C10H15O2+ 2 167.1067 -0.52
169.0639 C12H9O+ 2 169.0648 -4.99
169.0867 C6H14FO4+ 2 169.0871 -2.32
169.1013 C13H13+ 2 169.1012 0.46
171.0809 C12H11O+ 2 171.0804 2.54
171.1165 C13H15+ 2 171.1168 -1.81
172.0843 C11[13]CH11O+ 1 172.0843 -0.53
173.0964 C12H13O+ 2 173.0961 2.02
174.0995 C11[13]CH13O+ 1 174.1 -2.6
175.0758 C11H11O2+ 2 175.0754 2.51
175.1114 C12H15O+ 2 175.1117 -1.84
177.0913 C11H13O2+ 2 177.091 1.45
179.0877 C11H12FO+ 3 179.0867 5.6
179.1057 C11H15O2+ 2 179.1067 -5.15
181.1019 C11H14FO+ 2 181.1023 -2.34
183.0805 C13H11O+ 2 183.0804 0.46
185.0963 C13H13O+ 2 185.0961 0.95
186.0996 C12[13]CH13O+ 1 186.1 -2.38
187.0755 C12H11O2+ 2 187.0754 0.59
187.1122 C13H15O+ 2 187.1117 2.64
188.0805 C12H12O2+ 2 188.0832 -14.09
189.0922 C9H14FO3+ 2 189.0921 0.15
191.1077 C9H16FO3+ 2 191.1078 -0.71
193.086 C11H13O3+ 2 193.0859 0.6
193.1017 C15H13+ 2 193.1012 2.86
195.0812 C11H12FO2+ 2 195.0816 -2.09
195.1004 C11H15O3+ 2 195.1016 -5.84
196.0874 C14H12O+ 2 196.0883 -4.18
196.1093 C11H16O3+ 2 196.1094 -0.37
197.0965 C14H13O+ 2 197.0961 1.84
198.102 C13[13]CH13O+ 1 198.1 10.37
199.0745 C13H11O2+ 2 199.0754 -4.53
199.1121 C14H15O+ 2 199.1117 1.78
201.0919 C10H14FO3+ 2 201.0921 -1.22
201.1263 C14H17O+ 2 201.1274 -5.34
203.1066 C13H15O2+ 2 203.1067 -0.49
207.1173 C16H15+ 2 207.1168 2.06
209.0963 C15H13O+ 2 209.0961 1.12
209.1184 C9H18FO4+ 2 209.1184 0.05
209.1326 C16H17+ 2 209.1325 0.52
210.1018 C15H14O+ 2 210.1039 -9.96
211.1128 C12H16FO2+ 3 211.1129 -0.57
212.1179 C15H16O+ 2 212.1196 -7.8
213.0907 C14H13O2+ 2 213.091 -1.4
213.1274 C15H17O+ 2 213.1274 -0.05
214.1319 C14[13]CH17O+ 1 214.1313 2.86
215.1076 C11H16FO3+ 2 215.1078 -0.97
215.1414 C15H19O+ 2 215.143 -7.51
217.1005 C17H13+ 2 217.1012 -3
219.1173 C17H15+ 3 219.1168 2.14
221.0959 C16H13O+ 2 221.0961 -0.64
221.1311 C17H17+ 2 221.1325 -6.36
222.1046 C13H15FO2+ 3 222.1051 -2.25
222.1484 C7H23FO6+ 2 222.1473 4.8
223.1123 C13H16FO2+ 3 223.1129 -2.45
224.1156 C12[13]CH16FO2+ 1 224.1168 -5.12
225.0919 C12H14FO3+ 2 225.0921 -1.09
225.1281 C13H18FO2+ 3 225.1285 -2.03
226.1321 C12[13]CH18FO2+ 1 226.1324 -1.4
227.1077 C12H16FO3+ 2 227.1078 -0.32
227.1439 C13H20FO2+ 3 227.1442 -1.2
228.1473 C12[13]CH20FO2+ 1 228.1481 -3.31
229.1226 C15H17O2+ 2 229.1223 1.19
231.1193 C15H16FO+ 4 231.118 5.67
234.1037 C17H14O+ 2 234.1039 -0.83
235.1133 C14H16FO2+ 3 235.1129 1.91
235.1495 C15H20FO+ 4 235.1493 0.97
236.1179 C13[13]CH16FO2+ 1 236.1168 4.7
236.1597 C11H24O5+ 4 236.1618 -9.01
237.1285 C14H18FO2+ 3 237.1285 -0.3
238.1317 C13[13]CH18FO2+ 1 238.1324 -2.9
239.1081 C13H16FO3+ 2 239.1078 1.24
239.1438 C14H20FO2+ 3 239.1442 -1.45
240.1105 C16H16O2+ 2 240.1145 -16.71
240.1474 C13[13]CH20FO2+ 1 240.1481 -3
241.1233 C13H18FO3+ 2 241.1234 -0.52
242.1294 C16H18O2+ 2 242.1301 -3.09
244.1297 C12H20O5+ 4 244.1305 -3.39
245.0966 C18H13O+ 3 245.0961 1.97
245.134 C16H18FO+ 4 245.1336 1.55
247.1121 C18H15O+ 3 247.1117 1.5
247.1495 C16H20FO+ 4 247.1493 0.88
248.121 C15H17FO2+ 3 248.1207 1.12
249.1284 C15H18FO2+ 3 249.1285 -0.63
249.165 C16H22FO+ 4 249.1649 0.44
250.1345 C18H18O+ 2 250.1352 -3.04
250.1745 C16H23FO+ 4 250.1727 7
251.1087 C14H16FO3+ 2 251.1078 3.76
251.144 C15H20FO2+ 3 251.1442 -0.84
252.1508 C18H20O+ 3 252.1509 -0.08
253.1217 C17H17O2+ 2 253.1223 -2.48
253.1595 C15H22FO2+ 3 253.1598 -1.27
254.1255 C17H18O2+ 2 254.1301 -18.23
254.1632 C14[13]CH22FO2+ 1 254.1637 -1.93
255.1388 C14H20FO3+ 2 255.1391 -1
256.1429 C17H20O2+ 2 256.1458 -11.38
257.1377 C13H21O5+ 4 257.1384 -2.44
258.1455 C13H22O5+ 4 258.1462 -2.5
259.1133 C16H16FO2+ 3 259.1129 1.7
259.151 C17H20FO+ 4 259.1493 6.75
260.1218 C16H17FO2+ 3 260.1207 4.09
261.1285 C16H18FO2+ 3 261.1285 0.03
261.1661 C17H22FO+ 4 261.1649 4.51
262.135 C19H18O+ 3 262.1352 -0.68
263.1057 C18H15O2+ 2 263.1067 -3.81
263.1435 C19H19O+ 3 263.143 1.64
263.1807 C17H24FO+ 4 263.1806 0.52
264.1479 C18[13]CH19O+ 1 264.1469 3.46
265.1223 C18H17O2+ 2 265.1223 0.08
265.159 C19H21O+ 3 265.1587 1.15
266.1299 C18H18O2+ 2 266.1301 -1.06
266.1651 C19H22O+ 2 266.1665 -5.25
267.1381 C18H19O2+ 2 267.138 0.39
267.1759 C16H24FO2+ 3 267.1755 1.59
268.142 C18H20O2+ 2 268.1458 -14.15
268.1767 C19H24O+ 2 268.1822 -20.39
272.123 C17H17FO2+ 3 272.1207 8.46
273.1252 C20H17O+ 2 273.1274 -8.09
273.1674 C14H25O5+ 4 273.1697 -8.35
274.1329 C20H18O+ 2 274.1352 -8.33
274.1669 C21H22+ 2 274.1716 -17.22
275.1444 C17H20FO2+ 3 275.1442 0.72
276.1512 C20H20O+ 3 276.1509 1.19
277.1248 C16H18FO3+ 2 277.1234 4.95
277.16 C17H22FO2+ 3 277.1598 0.49
278.1275 C19H18O2+ 2 278.1301 -9.55
278.1662 C20H22O+ 3 278.1665 -1.23
279.1383 C19H19O2+ 2 279.138 1.08
279.1754 C17H24FO2+ 3 279.1755 -0.17
280.1785 C20H24O+ 2 280.1822 -12.95
281.1563 C16H22FO3+ 2 281.1547 5.35
281.1888 C19[13]CH24O+ 1 281.1861 9.84
286.1359 C18H19FO2+ 3 286.1364 -1.77
287.1427 C21H19O+ 3 287.143 -1.27
289.1591 C21H21O+ 3 289.1587 1.46
290.1296 C20H18O2+ 2 290.1301 -1.97
290.1652 C21H22O+ 3 290.1665 -4.56
291.1757 C18H24FO2+ 3 291.1755 0.67
292.1801 C21H24O+ 2 292.1822 -7.09
293.1542 C20H21O2+ 2 293.1536 1.91
293.1861 C20[13]CH24O+ 1 293.1861 0.12
294.1612 C20H22O2+ 2 294.1614 -0.66
295.1352 C16H20FO4+ 2 295.134 4.11
295.1702 C17H24FO3+ 2 295.1704 -0.67
296.1777 C17H25FO3+ 2 296.1782 -1.89
297.188 C17H26FO3+ 2 297.186 6.45
301.16 C19H22FO2+ 3 301.1598 0.71
302.162 C18[13]CH22FO2+ 1 302.1637 -5.77
304.1468 C18H21FO3+ 2 304.1469 -0.31
305.1522 C21H21O2+ 2 305.1536 -4.69
306.1606 C21H22O2+ 2 306.1614 -2.8
307.1692 C21H23O2+ 2 307.1693 -0.11
308.1759 C21H24O2+ 2 308.1771 -3.71
309.1858 C18H26FO3+ 2 309.186 -0.9
310.1903 C17[13]CH26FO3+ 1 310.19 0.99
311.1659 C17H24FO4+ 2 311.1653 1.98
313.1789 C20H25O3+ 2 313.1798 -2.98
319.1704 C19H24FO3+ 2 319.1704 0.06
320.1745 C18[13]CH24FO3+ 1 320.1743 0.57
321.1726 C15H26FO6+ 3 321.1708 5.73
325.1796 C21H25O3+ 2 325.1798 -0.61
327.1971 C18H28FO4+ 2 327.1966 1.5
337.1811 C19H26FO4+ 2 337.181 0.36
338.1844 C18[13]CH26FO4+ 1 338.1849 -1.32
339.1834 C18H27O6+ 2 339.1802 9.26
351.1985 C20H28FO4+ 2 351.1966 5.35
353.1784 C19H26FO5+ 2 353.1759 7.02
354.1779 C22H26O4+ 2 354.1826 -13.09
355.1929 C19H28FO5+ 2 355.1915 3.77
357.1918 C22H26FO3+ 1 357.186 16
379.1914 C21H28FO5+ 2 379.1915 -0.24
380.1969 C24H28O4+ 2 380.1982 -3.39
397.2048 C21H30FO6+ 2 397.2021 6.87
398.2095 C21H31FO6+ 2 398.2099 -1.17
433.2065 C24H30FO6+ 1 433.2021 10.22
435.2216 C24H32FO6+ 1 435.2177 8.87
436.2225 C23[13]CH32FO6+ 1 436.2216 2.02
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
119.0858 1844 91
121.0652 2612 129
121.1013 1068 52
123.0815 1592 78
125.0605 512 25
125.098 344 17
128.0622 424 20
129.07 424 20
131.0852 1288 63
132.0597 404 19
133.0651 1056 52
133.0846 660 32
133.1014 1596 78
135.0807 6548 323
135.1187 344 17
136.0839 984 48
137.0615 400 19
137.0964 1384 68
139.0757 344 17
141.0717 348 17
143.0861 936 46
144.0576 408 20
145.0656 1616 79
145.1015 1124 55
147.0805 20204 999
148.0835 2204 108
149.0964 3956 195
151.0762 1976 97
151.1118 992 49
153.0912 3900 192
154.0957 420 20
154.1222 600 29
155.0711 584 28
155.0869 328 16
157.0633 336 16
157.1018 816 40
158.0733 372 18
159.0808 7128 352
160.0842 576 28
161.0593 364 17
161.0964 4720 233
162.0987 656 32
163.0748 836 41
163.1112 528 26
165.0911 856 42
167.1066 3364 166
169.0639 684 33
169.0867 436 21
169.1013 340 16
171.0809 10848 536
171.1165 584 28
172.0843 1352 66
173.0964 7040 348
174.0995 1164 57
175.0758 408 20
175.1114 948 46
177.0913 2668 131
179.0877 480 23
179.1057 448 22
181.1019 348 17
183.0805 920 45
185.0963 7064 349
186.0996 1100 54
187.0755 3812 188
187.1122 3008 148
188.0805 764 37
189.0922 1064 52
191.1077 372 18
193.086 544 26
193.1017 588 29
195.0812 560 27
195.1004 1232 60
196.0874 400 19
196.1093 336 16
197.0965 3928 194
198.102 880 43
199.0745 628 31
199.1121 2212 109
201.0919 504 24
201.1263 940 46
203.1066 644 31
207.1173 516 25
209.0963 1676 82
209.1184 316 15
209.1326 676 33
210.1018 804 39
211.1128 6288 310
212.1179 2160 106
213.0907 592 29
213.1274 4160 205
214.1319 908 44
215.1076 3036 150
215.1414 468 23
217.1005 456 22
219.1173 572 28
221.0959 2356 116
221.1311 560 27
222.1046 1536 75
222.1484 408 20
223.1123 4516 223
224.1156 996 49
225.0919 436 21
225.1281 4076 201
226.1321 792 39
227.1077 784 38
227.1439 5452 269
228.1473 820 40
229.1226 604 29
231.1193 328 16
234.1037 360 17
235.1133 4692 231
235.1495 356 17
236.1179 1096 54
236.1597 832 41
237.1285 13460 665
238.1317 2852 141
239.1081 1584 78
239.1438 6140 303
240.1105 300 14
240.1474 1252 61
241.1233 1140 56
242.1294 368 18
244.1297 352 17
245.0966 316 15
245.134 520 25
247.1121 684 33
247.1495 304 15
248.121 876 43
249.1284 3664 181
249.165 712 35
250.1345 1228 60
250.1745 412 20
251.1087 600 29
251.144 2336 115
252.1508 1004 49
253.1217 2028 100
253.1595 3732 184
254.1255 432 21
254.1632 744 36
255.1388 2468 122
256.1429 304 15
257.1377 736 36
258.1455 356 17
259.1133 484 23
259.151 724 35
260.1218 568 28
261.1285 2640 130
261.1661 436 21
262.135 1772 87
263.1057 552 27
263.1435 5736 283
263.1807 480 23
264.1479 1800 89
265.1223 456 22
265.159 1860 91
266.1299 316 15
266.1651 836 41
267.1381 2244 110
267.1759 1504 74
268.142 496 24
268.1767 316 15
272.123 664 32
273.1252 568 28
273.1674 1420 70
274.1329 416 20
274.1669 308 15
275.1444 3244 160
276.1512 2580 127
277.1248 1272 62
277.16 8144 402
278.1275 476 23
278.1662 4708 232
279.1383 1196 59
279.1754 14508 717
280.1785 3396 167
281.1563 968 47
281.1888 852 42
286.1359 1484 73
287.1427 300 14
289.1591 1460 72
290.1296 664 32
290.1652 400 19
291.1757 14696 726
292.1801 3820 188
293.1542 1776 87
293.1861 388 19
294.1612 628 31
295.1352 512 25
295.1702 3156 156
296.1777 1508 74
297.188 1188 58
301.16 7248 358
302.162 1836 90
304.1468 912 45
305.1522 344 17
306.1606 828 40
307.1692 2316 114
308.1759 384 18
309.1858 5604 277
310.1903 1664 82
311.1659 1588 78
313.1789 364 17
319.1704 11592 573
320.1745 2264 111
321.1726 464 22
325.1796 1272 62
327.1971 632 31
337.1811 7492 370
338.1844 1792 88
339.1834 388 19
351.1985 324 16
353.1784 1052 52
354.1779 308 15
355.1929 2548 125
357.1918 620 30
379.1914 1640 81
380.1969 564 27
397.2048 1996 98
398.2095 716 35
433.2065 364 17
435.2216 3112 153
436.2225 708 35
//
