ACCESSION: MSBNK-Athens_Univ-AU283203
RECORD_TITLE: Betamethasone dipropionate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2832
CH$NAME: Betamethasone dipropionate
CH$NAME: CIWBQSYVNNPZIQ-UHFFFAOYSA-N
CH$NAME: [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H37FO7
CH$EXACT_MASS: 504.2523317
CH$SMILES: CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
CH$IUPAC: InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
CH$LINK: CAS
5593-20-4
CH$LINK: PUBCHEM
CID:546807
CH$LINK: INCHIKEY
CIWBQSYVNNPZIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
475947
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.317 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 505.2597
MS$FOCUSED_ION: PRECURSOR_M/Z 505.2596
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-004r-0595000000-b5e0948c30452b83428c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0542 C9H7+ 2 115.0542 -0.55
119.0848 C9H11+ 2 119.0855 -6.52
121.0637 C8H9O+ 2 121.0648 -8.64
121.1004 C9H13+ 2 121.1012 -6.79
123.0796 C8H11O+ 2 123.0804 -6.48
128.0622 C10H8+ 2 128.0621 1.19
131.0845 C10H11+ 2 131.0855 -8.16
133.0635 C9H9O+ 2 133.0648 -9.94
133.1003 C10H13+ 2 133.1012 -6.9
134.104 C9[13]CH13+ 1 134.1051 -8.05
135.0795 C9H11O+ 2 135.0804 -6.93
136.0824 C8[13]CH11O+ 1 136.0843 -14.63
137.096 C9H13O+ 2 137.0961 -1.02
143.0845 C11H11+ 2 143.0855 -7.23
145.0638 C10H9O+ 2 145.0648 -6.74
145.1009 C11H13+ 2 145.1012 -1.83
147.0794 C10H11O+ 2 147.0804 -7.11
148.0827 C9[13]CH11O+ 1 148.0843 -11
149.0949 C10H13O+ 2 149.0961 -8.13
150.0978 C9[13]CH13O+ 1 150.1 -14.9
151.0737 C9H11O2+ 2 151.0754 -11.15
151.1103 C10H15O+ 2 151.1117 -9.76
153.09 C9H13O2+ 2 153.091 -6.72
154.0933 C8[13]CH13O2+ 1 154.0949 -10.17
155.0839 C12H11+ 2 155.0855 -10.52
157.0997 C12H13+ 2 157.1012 -9.71
158.071 C11H10O+ 2 158.0726 -9.98
159.0794 C11H11O+ 2 159.0804 -6.48
159.1162 C12H15+ 2 159.1168 -4.2
160.0827 C10[13]CH11O+ 1 160.0843 -10.54
161.059 C10H9O2+ 2 161.0597 -4.26
161.0949 C11H13O+ 2 161.0961 -7.33
162.0978 C10[13]CH13O+ 1 162.1 -13.33
163.075 C10H11O2+ 2 163.0754 -2.09
163.1106 C11H15O+ 2 163.1117 -6.86
165.09 C10H13O2+ 2 165.091 -5.81
167.1055 C10H15O2+ 2 167.1067 -6.98
168.1089 C9[13]CH15O2+ 1 168.1106 -9.79
169.0643 C12H9O+ 2 169.0648 -3.04
169.1009 C13H13+ 2 169.1012 -1.78
171.0793 C12H11O+ 2 171.0804 -6.88
171.1148 C13H15+ 2 171.1168 -12.07
172.083 C11[13]CH11O+ 1 172.0843 -8.04
173.0948 C12H13O+ 2 173.0961 -7.62
174.0977 C11[13]CH13O+ 1 174.1 -13.45
175.0745 C11H11O2+ 2 175.0754 -4.84
175.1106 C12H15O+ 2 175.1117 -6.3
177.09 C11H13O2+ 2 177.091 -5.78
178.0944 C10[13]CH13O2+ 1 178.0949 -2.85
179.1054 C11H15O2+ 2 179.1067 -6.76
183.0792 C13H11O+ 2 183.0804 -6.92
183.1163 C14H15+ 2 183.1168 -2.88
185.0584 C12H9O2+ 2 185.0597 -6.84
185.0951 C13H13O+ 2 185.0961 -5.19
186.0984 C12[13]CH13O+ 1 186.1 -8.59
187.0745 C12H11O2+ 2 187.0754 -4.56
187.1099 C13H15O+ 2 187.1117 -9.73
188.0774 C11[13]CH11O2+ 1 188.0793 -9.79
189.0903 C12H13O2+ 2 189.091 -3.83
191.1061 C12H15O2+ 2 191.1067 -2.96
195.0791 C14H11O+ 2 195.0804 -6.82
195.1012 C11H15O3+ 2 195.1016 -2.02
197.0957 C14H13O+ 2 197.0961 -1.96
198.1002 C13[13]CH13O+ 1 198.1 0.87
199.0739 C13H11O2+ 2 199.0754 -7.43
199.1104 C14H15O+ 2 199.1117 -6.5
201.0892 C13H13O2+ 2 201.091 -8.78
201.1278 C14H17O+ 2 201.1274 1.95
203.1062 C13H15O2+ 2 203.1067 -2.34
208.088 C15H12O+ 2 208.0883 -1.2
209.0949 C15H13O+ 2 209.0961 -5.67
209.1165 C12H17O3+ 2 209.1172 -3.53
210.102 C15H14O+ 2 210.1039 -9.11
211.0746 C14H11O2+ 2 211.0754 -3.78
211.111 C15H15O+ 2 211.1117 -3.48
212.116 C15H16O+ 2 212.1196 -16.72
213.0912 C14H13O2+ 2 213.091 0.77
213.1271 C15H17O+ 2 213.1274 -1.41
214.1289 C14[13]CH17O+ 1 214.1313 -11.24
215.1053 C14H15O2+ 2 215.1067 -6.5
221.096 C16H13O+ 2 221.0961 -0.41
221.116 C13H17O3+ 2 221.1172 -5.67
222.0997 C15[13]CH13O+ 1 222.1 -1.19
223.1105 C16H15O+ 2 223.1117 -5.61
223.1315 C13H19O3+ 2 223.1329 -6.18
224.1161 C16H16O+ 2 224.1196 -15.42
225.0912 C15H13O2+ 2 225.091 1.01
225.127 C16H17O+ 2 225.1274 -1.93
226.1305 C15[13]CH17O+ 1 226.1313 -3.7
227.1061 C15H15O2+ 2 227.1067 -2.32
227.1418 C16H19O+ 2 227.143 -5.56
229.122 C15H17O2+ 2 229.1223 -1.38
231.1161 C18H15+ 2 231.1168 -3.21
233.117 C14H17O3+ 2 233.1172 -1.04
233.1345 C15H18FO+ 4 233.1336 3.72
234.1029 C17H14O+ 2 234.1039 -4.51
235.1106 C17H15O+ 2 235.1117 -4.72
236.1154 C16[13]CH15O+ 1 236.1156 -0.97
237.0896 C16H13O2+ 2 237.091 -5.99
237.1269 C17H17O+ 2 237.1274 -2.05
237.1631 C18H21+ 2 237.1638 -2.75
238.1312 C16[13]CH17O+ 1 238.1313 -0.5
239.1067 C16H15O2+ 3 239.1067 0.08
239.1424 C17H19O+ 2 239.143 -2.62
240.1095 C15[13]CH15O2+ 1 240.1106 -4.35
240.1459 C16[13]CH19O+ 1 240.1469 -4.26
241.1214 C16H17O2+ 2 241.1223 -3.73
241.1582 C17H21O+ 2 241.1587 -1.84
243.1023 C12H16FO4+ 2 243.1027 -1.79
243.1153 C19H15+ 2 243.1168 -6.09
245.1313 C19H17+ 2 245.1325 -5
246.1022 C18H14O+ 2 246.1039 -7.06
247.1106 C18H15O+ 2 247.1117 -4.51
248.1178 C18H16O+ 2 248.1196 -7.07
249.1262 C18H17O+ 2 249.1274 -4.73
249.1634 C19H21+ 2 249.1638 -1.43
250.1316 C17[13]CH17O+ 1 250.1313 1.24
251.1064 C17H15O2+ 3 251.1067 -0.83
251.1417 C18H19O+ 2 251.143 -5.46
252.1472 C18H20O+ 2 252.1509 -14.63
253.1218 C17H17O2+ 2 253.1223 -1.83
253.1589 C18H21O+ 3 253.1587 0.76
254.1619 C17[13]CH21O+ 1 254.1626 -2.61
255.1361 C17H19O2+ 2 255.138 -7.36
258.1402 C20H18+ 3 258.1403 -0.26
259.1098 C19H15O+ 2 259.1117 -7.49
259.1467 C20H19+ 2 259.1481 -5.65
260.1169 C19H16O+ 2 260.1196 -10.23
261.1267 C19H17O+ 2 261.1274 -2.83
261.1638 C20H21+ 3 261.1638 -0.04
262.1331 C19H18O+ 2 262.1352 -7.99
262.1679 C20H22+ 2 262.1716 -14.18
263.1064 C18H15O2+ 3 263.1067 -1.15
263.1421 C19H19O+ 2 263.143 -3.54
264.1112 C18H16O2+ 2 264.1145 -12.54
264.1475 C18[13]CH19O+ 1 264.1469 2.01
265.1573 C16H22FO2+ 2 265.1598 -9.6
266.1638 C15[13]CH22FO2+ 1 266.1637 0.15
267.1385 C15H20FO3+ 3 267.1391 -2.08
267.1734 C19H23O+ 2 267.1743 -3.7
268.178 C18[13]CH23O+ 1 268.1782 -0.76
272.1197 C20H16O+ 3 272.1196 0.44
273.1263 C20H17O+ 2 273.1274 -3.92
273.1633 C21H21+ 3 273.1638 -1.6
274.1324 C20H18O+ 2 274.1352 -10.38
275.1425 C20H19O+ 3 275.143 -1.93
276.1485 C20H20O+ 2 276.1509 -8.6
277.122 C19H17O2+ 3 277.1223 -0.96
277.1578 C20H21O+ 3 277.1587 -3.24
278.1646 C20H22O+ 2 278.1665 -6.83
279.1741 C20H23O+ 3 279.1743 -0.77
280.1423 C19H20O2+ 2 280.1458 -12.45
280.1774 C19[13]CH23O+ 1 280.1782 -2.88
281.1534 C19H21O2+ 3 281.1536 -0.63
281.1858 C18[13]C2H23O+ 1 281.1816 14.83
282.1567 C18[13]CH21O2+ 1 282.1575 -2.79
283.1478 C22H19+ 3 283.1481 -1.09
286.1347 C21H18O+ 3 286.1352 -1.79
287.1394 C21H19O+ 2 287.143 -12.83
289.1578 C21H21O+ 3 289.1587 -3.18
290.1292 C20H18O2+ 3 290.1301 -3.28
290.1611 C20[13]CH21O+ 1 290.1626 -5.23
291.1742 C21H23O+ 4 291.1743 -0.47
292.1777 C20[13]CH23O+ 1 292.1782 -1.75
293.1537 C20H21O2+ 3 293.1536 0.29
293.1802 C19[13]C2H23O+ 1 293.1816 -4.9
294.1573 C19[13]CH21O2+ 1 294.1575 -0.56
295.1341 C16H20FO4+ 2 295.134 0.46
295.169 C20H23O2+ 3 295.1693 -0.94
296.1742 C20H24O2+ 2 296.1771 -9.64
297.1834 C20H25O2+ 3 297.1849 -5.14
298.1866 C19[13]CH25O2+ 1 298.1888 -7.55
301.1581 C22H21O+ 3 301.1587 -1.9
302.1619 C21[13]CH21O+ 1 302.1626 -2.31
303.1365 C21H19O2+ 3 303.138 -4.78
303.1637 C20[13]C2H21O+ 1 303.1659 -7.39
304.1453 C21H20O2+ 3 304.1458 -1.55
305.1516 C21H21O2+ 2 305.1536 -6.72
306.1594 C21H22O2+ 2 306.1614 -6.59
307.1683 C21H23O2+ 3 307.1693 -3.17
308.1724 C20[13]CH23O2+ 1 308.1732 -2.47
309.1851 C21H25O2+ 3 309.1849 0.47
310.1869 C20[13]CH25O2+ 1 310.1888 -6.06
311.1637 C20H23O3+ 2 311.1642 -1.39
312.1678 C19[13]CH23O3+ 1 312.1681 -0.75
317.1561 C19H22FO3+ 3 317.1547 4.31
319.1693 C22H23O2+ 3 319.1693 0.16
320.1722 C21[13]CH23O2+ 1 320.1732 -2.85
321.1724 C20[13]C2H23O2+ 1 321.1765 -12.83
325.18 C21H25O3+ 2 325.1798 0.58
326.1838 C20[13]CH25O3+ 1 326.1837 0.28
327.1971 C18H28FO4+ 2 327.1966 1.49
335.1647 C22H23O3+ 2 335.1642 1.7
335.2022 C20H28FO3+ 3 335.2017 1.49
337.1799 C22H25O3+ 2 337.1798 0.25
338.1831 C21[13]CH25O3+ 1 338.1837 -1.98
339.1819 C20[13]C2H25O3+ 1 339.1871 -15.23
340.1675 C18H25FO5+ 3 340.1681 -1.57
351.195 C23H27O3+ 2 351.1955 -1.22
355.1903 C22H27O4+ 3 355.1904 -0.3
356.1938 C21[13]CH27O4+ 1 356.1943 -1.37
357.1903 C18H29O7+ 3 357.1908 -1.46
358.1889 C25H26O2+ 2 358.1927 -10.65
365.2131 C21H30FO4+ 2 365.2123 2.16
367.1926 C20H28FO5+ 3 367.1915 2.83
375.1953 C25H27O3+ 2 375.1955 -0.35
376.197 C24[13]CH27O3+ 1 376.1994 -6.41
393.2053 C25H29O4+ 2 393.206 -1.85
394.2093 C24[13]CH29O4+ 1 394.2099 -1.73
411.2164 C25H31O5+ 2 411.2166 -0.37
412.2185 C24[13]CH31O5+ 1 412.2205 -4.78
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
115.0542 968 5
119.0848 4132 25
121.0637 5036 30
121.1004 3048 18
123.0796 5312 32
128.0622 868 5
131.0845 2960 17
133.0635 1968 11
133.1003 10396 62
134.104 1636 9
135.0795 22580 136
136.0824 2408 14
137.096 4216 25
143.0845 2056 12
145.0638 3212 19
145.1009 2588 15
147.0794 45488 275
148.0827 4100 24
149.0949 12312 74
150.0978 1620 9
151.0737 2904 17
151.1103 3772 22
153.09 24032 145
154.0933 2732 16
155.0839 1204 7
157.0997 2416 14
158.071 1176 7
159.0794 19880 120
159.1162 1112 6
160.0827 2640 15
161.059 2264 13
161.0949 11236 68
162.0978 1668 10
163.075 2044 12
163.1106 1160 7
165.09 2936 17
167.1055 19988 121
168.1089 2308 13
169.0643 2652 16
169.1009 964 5
171.0793 34752 210
171.1148 2176 13
172.083 4036 24
173.0948 19964 120
174.0977 3488 21
175.0745 1092 6
175.1106 2068 12
177.09 8424 51
178.0944 1132 6
179.1054 1360 8
183.0792 2680 16
183.1163 844 5
185.0584 2328 14
185.0951 38580 233
186.0984 6680 40
187.0745 19816 119
187.1099 4960 30
188.0774 3344 20
189.0903 3580 21
191.1061 1148 6
195.0791 1288 7
195.1012 1808 10
197.0957 8384 50
198.1002 1816 10
199.0739 2984 18
199.1104 5164 31
201.0892 1548 9
201.1278 1260 7
203.1062 6064 36
208.088 1052 6
209.0949 5056 30
209.1165 2064 12
210.102 1480 8
211.0746 1760 10
211.111 6120 37
212.116 1788 10
213.0912 2592 15
213.1271 7568 45
214.1289 1084 6
215.1053 2320 14
221.096 7820 47
221.116 1264 7
222.0997 2124 12
223.1105 11676 70
223.1315 3032 18
224.1161 3548 21
225.0912 1232 7
225.127 4396 26
226.1305 1240 7
227.1061 1864 11
227.1418 1108 6
229.122 1476 8
231.1161 1540 9
233.117 1316 7
233.1345 1084 6
234.1029 964 5
235.1106 7252 43
236.1154 2060 12
237.0896 1328 8
237.1269 7636 46
237.1631 1656 10
238.1312 1880 11
239.1067 6244 37
239.1424 4420 26
240.1095 1808 10
240.1459 896 5
241.1214 2632 15
241.1582 948 5
243.1023 1356 8
243.1153 924 5
245.1313 1228 7
246.1022 1156 6
247.1106 1868 11
248.1178 2684 16
249.1262 11612 70
249.1634 1548 9
250.1316 2972 17
251.1064 1244 7
251.1417 5392 32
252.1472 1952 11
253.1218 1860 11
253.1589 6320 38
254.1619 1280 7
255.1361 1320 7
258.1402 844 5
259.1098 2712 16
259.1467 2024 12
260.1169 1992 12
261.1267 11976 72
261.1638 1572 9
262.1331 5492 33
262.1679 1132 6
263.1064 2212 13
263.1421 32944 199
264.1112 1024 6
264.1475 7572 45
265.1573 5360 32
266.1638 1160 7
267.1385 2332 14
267.1734 3592 21
268.178 864 5
272.1197 2856 17
273.1263 2876 17
273.1633 3524 21
274.1324 1376 8
275.1425 18736 113
276.1485 10956 66
277.122 4560 27
277.1578 49112 297
278.1646 28572 173
279.1741 164988 999
280.1423 1812 10
280.1774 32952 199
281.1534 3696 22
281.1858 4908 29
282.1567 1060 6
283.1478 1736 10
286.1347 5432 32
287.1394 2340 14
289.1578 11892 72
290.1292 2360 14
290.1611 2932 17
291.1742 93456 565
292.1777 21092 127
293.1537 4960 30
293.1802 2216 13
294.1573 1488 9
295.1341 1856 11
295.169 14764 89
296.1742 6252 37
297.1834 5444 32
298.1866 1684 10
301.1581 59084 357
302.1619 12932 78
303.1365 960 5
303.1637 2100 12
304.1453 3036 18
305.1516 1744 10
306.1594 3880 23
307.1683 9624 58
308.1724 2460 14
309.1851 22304 135
310.1869 4116 24
311.1637 3468 20
312.1678 1048 6
317.1561 928 5
319.1693 97332 589
320.1722 21068 127
321.1724 3264 19
325.18 4384 26
326.1838 960 5
327.1971 2328 14
335.1647 836 5
335.2022 1116 6
337.1799 78036 472
338.1831 19608 118
339.1819 3212 19
340.1675 1072 6
351.195 1724 10
355.1903 39164 237
356.1938 9356 56
357.1903 3756 22
358.1889 1024 6
365.2131 1376 8
367.1926 1112 6
375.1953 5064 30
376.197 1292 7
393.2053 15440 93
394.2093 4504 27
411.2164 4288 25
412.2185 1004 6
//
