ACCESSION: MSBNK-Athens_Univ-AU283202
RECORD_TITLE: Betamethasone dipropionate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.300 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$FOCUSED_ION: BASE_PEAK 505.2589
MS$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: splash10-07g3-0269100000-28e85c3ce7b89a563e83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0845 C9H11+ 2 119.0855 -9
121.0638 C8H9O+ 2 121.0648 -8.5
123.0801 C8H11O+ 2 123.0804 -2.58
131.0841 C10H11+ 2 131.0855 -10.78
133.0639 C9H9O+ 2 133.0648 -7.01
133.1001 C10H13+ 2 133.1012 -8.2
135.0794 C9H11O+ 2 135.0804 -7.95
136.0823 C8[13]CH11O+ 1 136.0843 -15.16
137.0953 C9H13O+ 2 137.0961 -6.03
145.0642 C10H9O+ 2 145.0648 -4.3
147.079 C10H11O+ 2 147.0804 -9.88
148.0823 C9[13]CH11O+ 1 148.0843 -13.71
149.0948 C10H13O+ 2 149.0961 -8.52
151.0739 C9H11O2+ 2 151.0754 -9.44
151.1113 C10H15O+ 2 151.1117 -3.04
153.0898 C9H13O2+ 2 153.091 -7.84
154.0937 C8[13]CH13O2+ 1 154.0949 -7.7
159.0794 C11H11O+ 2 159.0804 -6.51
160.0832 C10[13]CH11O+ 1 160.0843 -6.86
161.058 C10H9O2+ 2 161.0597 -10.33
161.095 C11H13O+ 2 161.0961 -6.55
163.0747 C10H11O2+ 2 163.0754 -4.31
163.1109 C11H15O+ 2 163.1117 -5.21
165.0895 C10H13O2+ 2 165.091 -9.08
167.1054 C10H15O2+ 2 167.1067 -7.77
168.1088 C9[13]CH15O2+ 1 168.1106 -10.69
169.0638 C12H9O+ 2 169.0648 -5.95
171.0792 C12H11O+ 2 171.0804 -7.23
172.084 C11[13]CH11O+ 1 172.0843 -1.74
173.0951 C12H13O+ 2 173.0961 -5.87
175.1112 C12H15O+ 2 175.1117 -3.18
177.0899 C11H13O2+ 2 177.091 -6.49
179.106 C11H15O2+ 2 179.1067 -3.58
181.1214 C11H17O2+ 2 181.1223 -4.77
183.079 C13H11O+ 2 183.0804 -8.13
185.095 C13H13O+ 2 185.0961 -5.93
186.0988 C12[13]CH13O+ 1 186.1 -6.67
187.0743 C12H11O2+ 2 187.0754 -5.39
187.1106 C13H15O+ 2 187.1117 -6.19
188.0779 C11[13]CH11O2+ 1 188.0793 -7.4
189.0903 C12H13O2+ 2 189.091 -3.97
195.1011 C11H15O3+ 2 195.1016 -2.62
197.0951 C14H13O+ 2 197.0961 -4.79
199.0745 C13H11O2+ 2 199.0754 -4.16
199.1116 C14H15O+ 2 199.1117 -0.57
203.1061 C13H15O2+ 2 203.1067 -2.53
207.1368 C13H19O2+ 2 207.138 -5.35
209.095 C15H13O+ 2 209.0961 -5.36
209.1159 C12H17O3+ 2 209.1172 -6.54
210.1188 C11[13]CH17O3+ 1 210.1211 -11.17
211.1105 C15H15O+ 2 211.1117 -6.03
213.0885 C14H13O2+ 2 213.091 -11.61
213.1269 C15H17O+ 2 213.1274 -2.52
215.1059 C14H15O2+ 2 215.1067 -3.54
221.0947 C16H13O+ 2 221.0961 -6.29
223.1114 C16H15O+ 2 223.1117 -1.4
223.1322 C13H19O3+ 2 223.1329 -2.8
224.1147 C16H16O+ 1 224.1196 -21.86
224.1357 C12[13]CH19O3+ 1 224.1368 -4.99
225.1265 C16H17O+ 2 225.1274 -4
229.0859 C14H13O3+ 2 229.0859 -0.22
233.1157 C14H17O3+ 2 233.1172 -6.46
235.1111 C17H15O+ 2 235.1117 -2.69
237.1263 C17H17O+ 2 237.1274 -4.66
239.1056 C16H15O2+ 2 239.1067 -4.23
239.1413 C17H19O+ 2 239.143 -7.11
241.1213 C16H17O2+ 2 241.1223 -4.04
243.1014 C15H15O3+ 2 243.1016 -0.9
249.1259 C18H17O+ 2 249.1274 -6.06
251.129 C11H20FO5+ 3 251.1289 0.17
251.1419 C18H19O+ 2 251.143 -4.37
253.1225 C17H17O2+ 3 253.1223 0.93
253.1581 C18H21O+ 2 253.1587 -2.39
259.1472 C20H19+ 2 259.1481 -3.43
261.1272 C19H17O+ 3 261.1274 -0.82
262.1326 C18[13]CH17O+ 1 262.1313 4.88
263.1068 C18H15O2+ 3 263.1067 0.55
263.1424 C19H19O+ 3 263.143 -2.37
264.1453 C18[13]CH19O+ 1 264.1469 -6.13
265.1575 C19H21O+ 2 265.1587 -4.51
267.1362 C18H19O2+ 2 267.138 -6.42
267.1732 C19H23O+ 2 267.1743 -4.42
273.1644 C18H22FO+ 4 273.1649 -1.97
275.1422 C17H20FO2+ 3 275.1442 -7.11
276.1483 C16[13]CH20FO2+ 1 276.1481 0.64
277.1218 C19H17O2+ 3 277.1223 -1.84
277.1583 C20H21O+ 3 277.1587 -1.24
278.1275 C19H18O2+ 2 278.1301 -9.54
278.1635 C19[13]CH21O+ 1 278.1626 3.25
279.1743 C20H23O+ 3 279.1743 -0.3
280.1772 C19[13]CH23O+ 1 280.1782 -3.62
281.1529 C19H21O2+ 3 281.1536 -2.63
281.1839 C18[13]C2H23O+ 1 281.1816 8.31
286.1362 C18H19FO2+ 4 286.1364 -0.42
289.1577 C21H21O+ 3 289.1587 -3.35
290.1619 C20[13]CH21O+ 1 290.1626 -2.32
291.1742 C21H23O+ 4 291.1743 -0.57
292.1771 C20[13]CH23O+ 1 292.1782 -3.87
293.1529 C20H21O2+ 3 293.1536 -2.27
293.1802 C19[13]C2H23O+ 1 293.1816 -4.64
294.1555 C19[13]CH21O2+ 1 294.1575 -6.99
295.1689 C20H23O2+ 3 295.1693 -1.3
296.173 C19[13]CH23O2+ 1 296.1732 -0.56
297.1836 C20H25O2+ 3 297.1849 -4.4
298.187 C19[13]CH25O2+ 1 298.1888 -6.16
301.1586 C22H21O+ 4 301.1587 -0.36
302.1619 C21[13]CH21O+ 1 302.1626 -2.38
303.1394 C18H20FO3+ 3 303.1391 0.98
303.1647 C20[13]C2H21O+ 1 303.1659 -4.26
305.1543 C18H22FO3+ 3 305.1547 -1.46
306.1611 C21H22O2+ 3 306.1614 -1.22
307.1686 C21H23O2+ 3 307.1693 -2.16
308.1728 C20[13]CH23O2+ 1 308.1732 -1.2
309.1847 C21H25O2+ 3 309.1849 -0.73
310.1882 C20[13]CH25O2+ 1 310.1888 -1.93
311.1632 C20H23O3+ 2 311.1642 -3.16
311.189 C19[13]C2H25O2+ 1 311.1922 -10.08
319.1692 C22H23O2+ 3 319.1693 -0.21
320.1725 C21[13]CH23O2+ 1 320.1732 -2.08
321.1487 C21H21O3+ 2 321.1485 0.67
321.1728 C20[13]C2H23O2+ 1 321.1765 -11.46
325.1792 C21H25O3+ 2 325.1798 -2.01
327.1954 C21H27O3+ 2 327.1955 -0.33
335.2043 C16H31O7+ 3 335.2064 -6.39
337.1797 C22H25O3+ 2 337.1798 -0.5
338.1829 C21[13]CH25O3+ 1 338.1837 -2.48
339.1608 C18H24FO5+ 3 339.1602 1.78
339.181 C20[13]C2H25O3+ 1 339.1871 -17.89
340.1671 C17[13]CH24FO5+ 1 340.1641 8.69
351.1945 C23H27O3+ 2 351.1955 -2.72
355.1904 C26H24F+ 3 355.1857 13.33
356.1937 C25[13]CH24F+ 1 356.1896 11.58
357.1907 C24[13]C2H24F+ 1 357.1929 -6.2
358.1884 C25H26O2+ 2 358.1927 -12.14
365.2113 C21H30FO4+ 2 365.2123 -2.61
366.2167 C20[13]CH30FO4+ 1 366.2162 1.54
367.1899 C23H27O4+ 3 367.1904 -1.29
375.195 C25H27O3+ 2 375.1955 -1.35
376.1985 C24[13]CH27O3+ 1 376.1994 -2.28
381.1693 C23H25O5+ 3 381.1697 -1.02
383.2212 C24H31O4+ 3 383.2217 -1.27
393.2061 C25H29O4+ 2 393.206 0.11
394.2091 C24[13]CH29O4+ 1 394.2099 -2.21
395.2098 C23[13]C2H29O4+ 1 395.2133 -8.8
399.1819 C20H28FO7+ 3 399.1814 1.48
411.2168 C25H31O5+ 2 411.2166 0.52
412.2197 C24[13]CH31O5+ 1 412.2205 -1.91
413.2205 C23[13]C2H31O5+ 1 413.2239 -8.2
431.2249 C25H32FO5+ 2 431.2228 4.72
485.252 C28H37O7+ 1 485.2534 -2.84
486.2547 C27[13]CH37O7+ 1 486.2573 -5.24
505.2604 C28H38FO7+ 1 505.2596 1.59
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
119.0845 1304 5
121.0638 2268 9
123.0801 2512 10
131.0841 1196 5
133.0639 1372 6
133.1001 6820 29
135.0794 11468 50
136.0823 1248 5
137.0953 3560 15
145.0642 1196 5
147.079 21612 94
148.0823 2072 9
149.0948 8232 36
151.0739 2136 9
151.1113 4492 19
153.0898 23172 101
154.0937 2152 9
159.0794 8264 36
160.0832 1240 5
161.058 1720 7
161.095 8228 36
163.0747 1236 5
163.1109 1452 6
165.0895 1712 7
167.1054 12564 55
168.1088 1516 6
169.0638 2204 9
171.0792 14188 62
172.084 1576 6
173.0951 9464 41
175.1112 1984 8
177.0899 6736 29
179.106 1200 5
181.1214 1180 5
183.079 1528 6
185.095 40740 178
186.0988 4928 21
187.0743 11684 51
187.1106 2688 11
188.0779 1520 6
189.0903 2348 10
195.1011 1276 5
197.0951 4064 17
199.0745 2176 9
199.1116 3220 14
203.1061 3932 17
207.1368 1972 8
209.095 2464 10
209.1159 6808 29
210.1188 1420 6
211.1105 3920 17
213.0885 1504 6
213.1269 3416 14
215.1059 2224 9
221.0947 4276 18
223.1114 5284 23
223.1322 12184 53
224.1147 1628 7
224.1357 1696 7
225.1265 2620 11
229.0859 1248 5
233.1157 1200 5
235.1111 2752 12
237.1263 3236 14
239.1056 4772 20
239.1413 2100 9
241.1213 1856 8
243.1014 1260 5
249.1259 4140 18
251.129 1732 7
251.1419 2404 10
253.1225 1212 5
253.1581 3372 14
259.1472 1592 6
261.1272 7320 32
262.1326 2220 9
263.1068 1848 8
263.1424 22368 97
264.1453 4320 18
265.1575 3660 16
267.1362 1812 7
267.1732 3192 13
273.1644 2532 11
275.1422 16648 72
276.1483 4560 19
277.1218 2540 11
277.1583 36812 161
278.1275 1148 5
278.1635 13096 57
279.1743 228200 999
280.1772 46140 201
281.1529 4136 18
281.1839 6192 27
286.1362 1812 7
289.1577 9504 41
290.1619 2396 10
291.1742 96568 422
292.1771 21528 94
293.1529 4696 20
293.1802 2084 9
294.1555 1416 6
295.1689 13196 57
296.173 3680 16
297.1836 9628 42
298.187 2280 9
301.1586 72692 318
302.1619 18204 79
303.1394 1220 5
303.1647 1684 7
305.1543 1556 6
306.1611 1608 7
307.1686 8368 36
308.1728 1644 7
309.1847 35904 157
310.1882 9160 40
311.1632 2716 11
311.189 1220 5
319.1692 207268 907
320.1725 41972 183
321.1487 3320 14
321.1728 5500 24
325.1792 4800 21
327.1954 2388 10
335.2043 1260 5
337.1797 160644 703
338.1829 38184 167
339.1608 4692 20
339.181 6552 28
340.1671 1436 6
351.1945 3048 13
355.1904 125252 548
356.1937 29956 131
357.1907 6432 28
358.1884 1516 6
365.2113 4596 20
366.2167 1412 6
367.1899 3492 15
375.195 10700 46
376.1985 3012 13
381.1693 1380 6
383.2212 2408 10
393.2061 73108 320
394.2091 20456 89
395.2098 3260 14
399.1819 2128 9
411.2168 124784 546
412.2197 34708 151
413.2205 5956 26
431.2249 1320 5
485.252 13032 57
486.2547 4364 19
505.2604 3124 13
//
