ACCESSION: MSBNK-Athens_Univ-AU283206
RECORD_TITLE: Betamethasone dipropionate; LC-ESI-QTOF; MS2; CE: Ramp 25.7-38.6 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.7-38.6 eV
AC$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 11.306 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$FOCUSED_ION: BASE_PEAK 505.2592
MS$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: splash10-056r-1595000000-bf5fe93638eeae0d2921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0329 C3H5O+ 1 57.0335 -10.4
58.0361 C2[13]CH5O+ 1 58.0374 -21.53
67.0532 C5H7+ 1 67.0542 -15.36
69.0329 C4H5O+ 2 69.0335 -7.89
69.0691 C5H9+ 1 69.0699 -11.74
75.0438 C3H7O2+ 2 75.0441 -4.03
79.0535 C6H7+ 2 79.0542 -9.54
81.0695 C6H9+ 2 81.0699 -4.57
83.0853 C6H11+ 2 83.0855 -2.94
91.0543 C7H7+ 2 91.0542 0.57
93.0704 C7H9+ 2 93.0699 5.9
95.0494 C6H7O+ 2 95.0491 2.66
95.0857 C7H11+ 2 95.0855 2.24
97.065 C6H9O+ 2 97.0648 1.86
105.0707 C5H10FO+ 2 105.071 -3.45
107.0867 C5H12FO+ 2 107.0867 0.16
109.0649 C7H9O+ 2 109.0648 0.65
109.1024 C5H14FO+ 2 109.1023 1.15
111.0805 C7H11O+ 2 111.0804 0.6
115.0401 C5H7O3+ 2 115.039 9.67
116.0423 C4[13]CH7O3+ 1 116.0429 -4.94
119.0851 C9H11+ 2 119.0855 -3.71
120.0881 C8[13]CH11+ 1 120.0894 -11.33
121.0645 C8H9O+ 2 121.0648 -2.37
121.1018 C6H14FO+ 2 121.1023 -4.42
122.0684 C7[13]CH9O+ 1 122.0687 -2.11
123.0803 C8H11O+ 2 123.0804 -1.03
125.0948 C8H13O+ 2 125.0961 -10.01
128.0625 C10H8+ 2 128.0621 3.56
131.0854 C10H11+ 2 131.0855 -0.77
132.0551 C9H8O+ 2 132.057 -14.13
133.0641 C9H9O+ 2 133.0648 -5.43
133.1007 C10H13+ 2 133.1012 -3.5
134.1026 C9[13]CH13+ 1 134.1051 -18.19
135.0796 C9H11O+ 2 135.0804 -6.5
136.083 C8[13]CH11O+ 1 136.0843 -9.94
137.0959 C9H13O+ 2 137.0961 -1.54
141.0688 C11H9+ 2 141.0699 -7.55
143.0839 C11H11+ 2 143.0855 -11.56
145.0641 C10H9O+ 2 145.0648 -5.08
145.0993 C11H13+ 2 145.1012 -12.65
147.0795 C10H11O+ 2 147.0804 -6.35
148.0833 C9[13]CH11O+ 1 148.0843 -7.34
149.0948 C10H13O+ 2 149.0961 -8.45
151.0739 C9H11O2+ 2 151.0754 -9.95
151.1107 C10H15O+ 2 151.1117 -6.83
153.0902 C9H13O2+ 2 153.091 -5.39
154.0934 C8[13]CH13O2+ 1 154.0949 -10.09
155.085 C12H11+ 2 155.0855 -3.15
157.1001 C12H13+ 2 157.1012 -7.04
158.0718 C11H10O+ 2 158.0726 -5.2
159.0791 C11H11O+ 2 159.0804 -8.28
160.0838 C10[13]CH11O+ 1 160.0843 -3.7
161.0586 C10H9O2+ 2 161.0597 -7.13
161.0951 C11H13O+ 2 161.0961 -5.88
162.0984 C10[13]CH13O+ 1 162.1 -10.01
163.0743 C10H11O2+ 2 163.0754 -6.37
163.1114 C11H15O+ 2 163.1117 -2.02
165.0896 C10H13O2+ 2 165.091 -8.34
167.1056 C10H15O2+ 2 167.1067 -6.4
168.1091 C9[13]CH15O2+ 1 168.1106 -8.63
169.0644 C12H9O+ 2 169.0648 -2.39
169.1007 C13H13+ 2 169.1012 -3
171.0794 C12H11O+ 2 171.0804 -6.12
171.1165 C13H15+ 2 171.1168 -1.72
172.0836 C11[13]CH11O+ 1 172.0843 -4.33
173.0951 C12H13O+ 2 173.0961 -5.73
174.0973 C11[13]CH13O+ 1 174.1 -15.2
175.0743 C11H11O2+ 2 175.0754 -5.8
175.1105 C12H15O+ 2 175.1117 -7.3
177.0902 C11H13O2+ 2 177.091 -4.63
178.0947 C10[13]CH13O2+ 1 178.0949 -1.24
179.1056 C11H15O2+ 2 179.1067 -5.79
183.0797 C13H11O+ 2 183.0804 -3.92
183.1157 C14H15+ 2 183.1168 -6.01
185.0953 C13H13O+ 2 185.0961 -4.04
186.0985 C12[13]CH13O+ 1 186.1 -7.89
187.0745 C12H11O2+ 2 187.0754 -4.65
187.1106 C13H15O+ 2 187.1117 -6.32
188.0771 C11[13]CH11O2+ 1 188.0793 -11.22
189.0907 C12H13O2+ 2 189.091 -1.7
191.1034 C12H15O2+ 2 191.1067 -16.83
193.1002 C15H13+ 2 193.1012 -5.01
195.0798 C14H11O+ 2 195.0804 -3.51
195.1011 C11H15O3+ 2 195.1016 -2.27
195.113 C15H15+ 1 195.1168 -19.74
196.0874 C14H12O+ 2 196.0883 -4.59
197.0954 C14H13O+ 2 197.0961 -3.28
198.0995 C13[13]CH13O+ 1 198.1 -2.7
199.0754 C13H11O2+ 2 199.0754 0.12
199.1104 C14H15O+ 2 199.1117 -6.59
201.0897 C13H13O2+ 2 201.091 -6.36
201.1274 C14H17O+ 2 201.1274 0.14
203.1062 C13H15O2+ 2 203.1067 -2.09
208.0873 C15H12O+ 2 208.0883 -4.76
209.0958 C15H13O+ 2 209.0961 -1.62
209.1172 C12H17O3+ 2 209.1172 -0.03
210.1006 C15H14O+ 2 210.1039 -15.76
211.0756 C14H11O2+ 2 211.0754 1.23
211.1107 C12H16FO2+ 2 211.1129 -10.57
212.117 C11[13]CH16FO2+ 1 212.1168 0.88
213.0907 C14H13O2+ 2 213.091 -1.4
213.1265 C15H17O+ 2 213.1274 -4.02
214.1304 C14[13]CH17O+ 1 214.1313 -3.95
215.1066 C14H15O2+ 2 215.1067 -0.28
221.0952 C16H13O+ 2 221.0961 -4.1
221.1174 C13H17O3+ 2 221.1172 0.87
221.1304 C17H17+ 2 221.1325 -9.49
222.1009 C16H14O+ 2 222.1039 -13.62
223.1112 C16H15O+ 2 223.1117 -2.64
223.1311 C13H19O3+ 2 223.1329 -7.93
224.116 C15[13]CH15O+ 1 224.1156 1.64
225.0903 C15H13O2+ 2 225.091 -3.12
225.1257 C16H17O+ 2 225.1274 -7.62
227.1085 C12H16FO3+ 3 227.1078 3.03
227.1415 C16H19O+ 2 227.143 -6.68
229.0838 C14H13O3+ 2 229.0859 -9.04
229.1231 C12H18FO3+ 3 229.1234 -1.56
230.1072 C18H14+ 2 230.109 -7.64
231.115 C18H15+ 2 231.1168 -8.02
233.0959 C17H13O+ 2 233.0961 -0.92
233.1149 C14H17O3+ 2 233.1172 -10.13
234.1035 C17H14O+ 2 234.1039 -1.74
235.1108 C14H16FO2+ 2 235.1129 -8.74
235.144 C18H19+ 2 235.1481 -17.68
236.1171 C13[13]CH16FO2+ 1 236.1168 1.11
237.0907 C16H13O2+ 2 237.091 -1.22
237.1266 C17H17O+ 2 237.1274 -3.17
237.1633 C18H21+ 2 237.1638 -2.01
238.131 C16[13]CH17O+ 1 238.1313 -1.12
239.1061 C16H15O2+ 2 239.1067 -2.39
239.1423 C17H19O+ 2 239.143 -3.14
241.1224 C16H17O2+ 3 241.1223 0.48
241.1587 C17H21O+ 3 241.1587 0.1
243.1015 C15H15O3+ 2 243.1016 -0.26
245.0974 C15H14FO2+ 4 245.0972 0.84
245.1326 C19H17+ 3 245.1325 0.5
246.1036 C18H14O+ 2 246.1039 -1.35
247.1103 C18H15O+ 2 247.1117 -5.74
248.119 C18H16O+ 2 248.1196 -2.41
249.1265 C18H17O+ 2 249.1274 -3.66
249.1613 C19H21+ 2 249.1638 -9.84
250.1307 C17[13]CH17O+ 1 250.1313 -2.24
251.1053 C17H15O2+ 2 251.1067 -5.3
251.1423 C18H19O+ 2 251.143 -3.11
252.147 C17[13]CH19O+ 1 252.1469 0.2
253.0869 C13H14FO4+ 2 253.0871 -0.58
253.1217 C17H17O2+ 2 253.1223 -2.35
253.1586 C18H21O+ 3 253.1587 -0.17
255.135 C17H19O2+ 2 255.138 -11.45
257.1312 C20H17+ 2 257.1325 -5.1
258.1404 C20H18+ 3 258.1403 0.33
259.1099 C19H15O+ 2 259.1117 -6.97
259.1472 C20H19+ 2 259.1481 -3.56
260.119 C19H16O+ 3 260.1196 -2.2
261.1272 C19H17O+ 3 261.1274 -0.69
261.163 C20H21+ 2 261.1638 -2.85
262.1335 C19H18O+ 2 262.1352 -6.7
263.1056 C18H15O2+ 2 263.1067 -3.97
263.1428 C16H20FO2+ 3 263.1442 -5.41
264.148 C15[13]CH20FO2+ 1 264.1481 -0.35
265.1575 C19H21O+ 2 265.1587 -4.36
266.1629 C18[13]CH21O+ 1 266.1626 1.04
267.1369 C18H19O2+ 2 267.138 -3.79
267.1751 C16H24FO2+ 4 267.1755 -1.3
271.1105 C20H15O+ 2 271.1117 -4.48
271.1415 C21H19+ 1 271.1481 -24.37
272.12 C20H16O+ 4 272.1196 1.61
273.1252 C20H17O+ 2 273.1274 -7.84
273.1632 C21H21+ 3 273.1638 -2.25
274.1361 C17H19FO2+ 4 274.1364 -0.81
274.1655 C20[13]CH21+ 1 274.1677 -7.87
275.1435 C20H19O+ 4 275.143 1.56
276.1498 C20H20O+ 2 276.1509 -3.9
277.1232 C16H18FO3+ 3 277.1234 -0.97
277.1591 C20H21O+ 4 277.1587 1.34
278.1651 C20H22O+ 2 278.1665 -4.92
279.1747 C20H23O+ 4 279.1743 1.38
280.1783 C19[13]CH23O+ 1 280.1782 0.33
281.1528 C16H22FO3+ 3 281.1547 -6.79
281.1863 C18[13]C2H23O+ 1 281.1816 16.58
282.159 C15[13]CH22FO3+ 1 282.1587 1.19
283.1473 C22H19+ 3 283.1481 -3.09
286.1356 C21H18O+ 4 286.1352 1.32
287.1386 C20[13]CH18O+ 1 287.1391 -1.91
288.1468 C21H20O+ 2 288.1509 -14.05
289.1241 C17H18FO3+ 3 289.1234 2.14
289.1589 C21H21O+ 4 289.1587 0.8
290.131 C17H19FO3+ 3 290.1313 -1.09
290.162 C20[13]CH21O+ 1 290.1626 -2.11
291.1749 C21H23O+ 4 291.1743 1.93
292.1783 C20[13]CH23O+ 1 292.1782 0.03
293.154 C20H21O2+ 3 293.1536 1.19
293.1801 C19[13]C2H23O+ 1 293.1816 -5.28
294.1579 C19[13]CH21O2+ 1 294.1575 1.48
295.1345 C16H20FO4+ 2 295.134 1.81
295.1695 C20H23O2+ 3 295.1693 0.71
296.1752 C20H24O2+ 2 296.1771 -6.37
297.1844 C20H25O2+ 3 297.1849 -1.62
298.1895 C19[13]CH25O2+ 1 298.1888 2.25
301.1591 C22H21O+ 4 301.1587 1.33
302.1628 C21[13]CH21O+ 1 302.1626 0.52
303.1404 C18H20FO3+ 3 303.1391 4.4
303.1636 C20[13]C2H21O+ 1 303.1659 -7.83
304.1437 C21H20O2+ 2 304.1458 -6.8
305.1529 C21H21O2+ 3 305.1536 -2.23
306.1619 C21H22O2+ 3 306.1614 1.4
307.1694 C18H24FO3+ 3 307.1704 -3.33
308.1737 C17[13]CH24FO3+ 1 308.1743 -1.9
309.1854 C21H25O2+ 3 309.1849 1.5
310.1891 C20[13]CH25O2+ 1 310.1888 0.86
311.1628 C20H23O3+ 2 311.1642 -4.28
312.1677 C19[13]CH23O3+ 1 312.1681 -1.25
317.1544 C19H22FO3+ 3 317.1547 -1.23
319.1699 C22H23O2+ 3 319.1693 2.14
320.1734 C21[13]CH23O2+ 1 320.1732 0.72
321.1517 C18H22FO4+ 2 321.1497 6.38
321.1732 C20[13]C2H23O2+ 1 321.1765 -10.3
325.1802 C18H26FO4+ 2 325.181 -2.3
326.1849 C17[13]CH26FO4+ 1 326.1849 0.23
327.1954 C21H27O3+ 2 327.1955 -0.19
335.201 C23H27O2+ 3 335.2006 1.31
337.1806 C22H25O3+ 2 337.1798 2.27
338.1838 C21[13]CH25O3+ 1 338.1837 0.21
339.1819 C20[13]C2H25O3+ 1 339.1871 -15.13
340.1761 C25H24O+ 3 340.1822 -17.8
351.1944 C23H27O3+ 2 351.1955 -3.03
355.1913 C26H24F+ 3 355.1857 15.87
356.1949 C25[13]CH24F+ 1 356.1896 14.99
357.1876 C24[13]C2H24F+ 1 357.1929 -14.95
358.1864 C25H26O2+ 4 358.1927 -17.66
365.2092 C24H29O3+ 2 365.2111 -5.29
367.1931 C20H28FO5+ 3 367.1915 4.23
375.1955 C25H27O3+ 2 375.1955 0.04
376.1979 C24[13]CH27O3+ 1 376.1994 -4.05
393.2076 C25H29O4+ 2 393.206 3.95
394.2105 C24[13]CH29O4+ 1 394.2099 1.43
411.2163 C22H32FO6+ 2 411.2177 -3.59
412.2219 C21[13]CH32FO6+ 1 412.2216 0.54
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
57.0329 67680 502
58.0361 2364 17
67.0532 1144 8
69.0329 944 7
69.0691 1684 12
75.0438 1144 8
79.0535 1260 9
81.0695 1176 8
83.0853 696 5
91.0543 884 6
93.0704 2896 21
95.0494 900 6
95.0857 5980 44
97.065 1032 7
105.0707 1892 14
107.0867 7284 54
109.0649 956 7
109.1024 2904 21
111.0805 896 6
115.0401 12244 90
116.0423 796 5
119.0851 4888 36
120.0881 692 5
121.0645 7448 55
121.1018 3744 27
122.0684 792 5
123.0803 5280 39
125.0948 1060 7
128.0625 832 6
131.0854 3140 23
132.0551 768 5
133.0641 1808 13
133.1007 8764 65
134.1026 904 6
135.0796 17800 132
136.083 1292 9
137.0959 3340 24
141.0688 892 6
143.0839 1856 13
145.0641 3188 23
145.0993 2452 18
147.0795 38768 287
148.0833 3752 27
149.0948 11380 84
151.0739 1720 12
151.1107 1608 11
153.0902 20776 154
154.0934 1676 12
155.085 728 5
157.1001 1992 14
158.0718 776 5
159.0791 19568 145
160.0838 1912 14
161.0586 2268 16
161.0951 12044 89
162.0984 1288 9
163.0743 1496 11
163.1114 1016 7
165.0896 2212 16
167.1056 17720 131
168.1091 1480 10
169.0644 2496 18
169.1007 1088 8
171.0794 24872 184
171.1165 1684 12
172.0836 3248 24
173.0951 18052 133
174.0973 2108 15
175.0743 684 5
175.1105 1940 14
177.0902 5252 38
178.0947 768 5
179.1056 1348 9
183.0797 1912 14
183.1157 768 5
185.0953 32716 242
186.0985 5168 38
187.0745 16348 121
187.1106 3780 28
188.0771 2008 14
189.0907 2572 19
191.1034 848 6
193.1002 984 7
195.0798 1064 7
195.1011 1368 10
195.113 768 5
196.0874 820 6
197.0954 7528 55
198.0995 1748 12
199.0754 2284 16
199.1104 4240 31
201.0897 1092 8
201.1274 820 6
203.1062 3452 25
208.0873 816 6
209.0958 4588 34
209.1172 1880 13
210.1006 1304 9
211.0756 716 5
211.1107 6640 49
212.117 1064 7
213.0907 1852 13
213.1265 7312 54
214.1304 936 6
215.1066 2236 16
221.0952 7176 53
221.1174 716 5
221.1304 700 5
222.1009 2496 18
223.1112 10432 77
223.1311 2204 16
224.116 2628 19
225.0903 952 7
225.1257 3552 26
227.1085 1096 8
227.1415 792 5
229.0838 1176 8
229.1231 1088 8
230.1072 764 5
231.115 1240 9
233.0959 1168 8
233.1149 888 6
234.1035 1340 9
235.1108 9124 67
235.144 720 5
236.1171 2060 15
237.0907 760 5
237.1266 7368 54
237.1633 856 6
238.131 1548 11
239.1061 5780 42
239.1423 4108 30
241.1224 1572 11
241.1587 772 5
243.1015 688 5
245.0974 744 5
245.1326 1176 8
246.1036 920 6
247.1103 1700 12
248.119 4268 31
249.1265 11104 82
249.1613 1344 9
250.1307 2188 16
251.1053 1152 8
251.1423 4668 34
252.147 856 6
253.0869 760 5
253.1217 1836 13
253.1586 4556 33
255.135 772 5
257.1312 940 6
258.1404 1564 11
259.1099 2548 18
259.1472 1528 11
260.119 2288 16
261.1272 10920 81
261.163 1904 14
262.1335 6924 51
263.1056 2048 15
263.1428 33280 246
264.148 6832 50
265.1575 4424 32
266.1629 1364 10
267.1369 2176 16
267.1751 3092 22
271.1105 1332 9
271.1415 768 5
272.12 2420 17
273.1252 2156 15
273.1632 2720 20
274.1361 1948 14
274.1655 720 5
275.1435 16736 124
276.1498 10652 79
277.1232 3716 27
277.1591 42452 314
278.1651 25072 185
279.1747 134680 999
280.1783 25276 187
281.1528 3244 24
281.1863 3376 25
282.159 960 7
283.1473 1404 10
286.1356 6724 49
287.1386 2344 17
288.1468 740 5
289.1241 924 6
289.1589 10216 75
290.131 2336 17
290.162 2172 16
291.1749 72668 539
292.1783 17148 127
293.154 3472 25
293.1801 1660 12
294.1579 1344 9
295.1345 1068 7
295.1695 10508 77
296.1752 4140 30
297.1844 4012 29
298.1895 844 6
301.1591 50960 378
302.1628 11572 85
303.1404 1164 8
303.1636 1384 10
304.1437 2384 17
305.1529 1272 9
306.1619 3380 25
307.1694 7084 52
308.1737 1416 10
309.1854 15708 116
310.1891 5020 37
311.1628 2912 21
312.1677 964 7
317.1544 788 5
319.1699 83404 618
320.1734 17160 127
321.1517 1784 13
321.1732 2324 17
325.1802 3416 25
326.1849 932 6
327.1954 1816 13
335.201 960 7
337.1806 66800 495
338.1838 15932 118
339.1819 2332 17
340.1761 700 5
351.1944 1132 8
355.1913 43900 325
356.1949 9436 69
357.1876 2860 21
358.1864 704 5
365.2092 1608 11
367.1931 856 6
375.1955 4460 33
376.1979 1204 8
393.2076 18340 136
394.2105 4956 36
411.2163 8920 66
412.2219 2424 17
//
