ACCESSION: MSBNK-Athens_Univ-AU283302
RECORD_TITLE: Betamethasone-17-valerate; 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 2833
CH$NAME: Betamethasone-17-valerate
CH$NAME: Betamethasone 17-valerate
CH$NAME: [9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H37FO6
CH$EXACT_MASS: 476.2574171
CH$SMILES: CCCCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C)C(=O)CO
CH$IUPAC: InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
CH$LINK: CAS
2152-44-5
CH$LINK: PUBCHEM
CID:578771
CH$LINK: INCHIKEY
SNHRLVCMMWUAJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
503068
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 11.049 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$FOCUSED_ION: BASE_PEAK 477.2647
MS$FOCUSED_ION: PRECURSOR_M/Z 477.2647
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: splash10-0570-0489000000-61b26652c11844bb9348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0855 C9H11+ 2 119.0855 -0.09
121.0638 C8H9O+ 2 121.0648 -8.04
121.1004 C9H13+ 2 121.1012 -6.06
123.0796 C8H11O+ 2 123.0804 -6.49
125.0959 C8H13O+ 2 125.0961 -1.57
133.1001 C10H13+ 2 133.1012 -8.04
135.0791 C9H11O+ 2 135.0804 -9.71
137.0951 C9H13O+ 2 137.0961 -6.9
145.1001 C11H13+ 2 145.1012 -7.15
147.0793 C10H11O+ 2 147.0804 -7.8
148.0825 C9[13]CH11O+ 1 148.0843 -12.59
149.0945 C10H13O+ 2 149.0961 -10.47
151.0748 C9H11O2+ 2 151.0754 -3.68
151.1105 C10H15O+ 2 151.1117 -8.29
153.0901 C9H13O2+ 2 153.091 -6.22
154.093 C8[13]CH13O2+ 1 154.0949 -12.34
157.1003 C12H13+ 2 157.1012 -5.35
159.0793 C11H11O+ 2 159.0804 -6.9
161.0591 C10H9O2+ 2 161.0597 -3.74
161.0946 C11H13O+ 2 161.0961 -9.04
162.0986 C10[13]CH13O+ 1 162.1 -8.53
163.0747 C10H11O2+ 2 163.0754 -4.29
163.1104 C11H15O+ 2 163.1117 -7.94
165.0895 C10H13O2+ 2 165.091 -8.87
167.1053 C10H15O2+ 2 167.1067 -7.87
168.1099 C9[13]CH15O2+ 1 168.1106 -4.18
169.0642 C12H9O+ 2 169.0648 -3.43
171.0792 C12H11O+ 2 171.0804 -7.04
171.115 C13H15+ 2 171.1168 -10.4
172.0831 C11[13]CH11O+ 1 172.0843 -7.19
173.0947 C12H13O+ 2 173.0961 -7.99
174.0975 C11[13]CH13O+ 1 174.1 -14.19
175.1101 C12H15O+ 2 175.1117 -9.35
177.0896 C11H13O2+ 2 177.091 -8.18
179.1055 C11H15O2+ 2 179.1067 -6.2
183.0792 C13H11O+ 2 183.0804 -6.59
185.0952 C13H13O+ 2 185.0961 -4.86
186.0982 C12[13]CH13O+ 1 186.1 -9.7
187.0742 C12H11O2+ 2 187.0754 -6.04
187.1105 C13H15O+ 2 187.1117 -6.7
188.0779 C11[13]CH11O2+ 1 188.0793 -7.42
189.0887 C12H13O2+ 2 189.091 -12.12
195.1009 C11H15O3+ 2 195.1016 -3.66
197.0951 C14H13O+ 2 197.0961 -4.88
198.1002 C14H14O+ 2 198.1039 -18.84
199.0742 C13H11O2+ 2 199.0754 -5.93
199.1102 C14H15O+ 2 199.1117 -7.87
201.0915 C13H13O2+ 2 201.091 2.26
203.1058 C13H15O2+ 2 203.1067 -4.09
209.0942 C15H13O+ 2 209.0961 -8.93
211.112 C15H15O+ 2 211.1117 1
213.0908 C14H13O2+ 2 213.091 -1.08
213.1262 C15H17O+ 2 213.1274 -5.49
214.1283 C14[13]CH17O+ 1 214.1313 -13.96
215.1058 C14H15O2+ 2 215.1067 -4.07
221.0949 C16H13O+ 2 221.0961 -5.36
223.1105 C16H15O+ 2 223.1117 -5.54
224.1156 C15[13]CH15O+ 1 224.1156 -0.2
225.1267 C16H17O+ 2 225.1274 -3.21
227.1058 C15H15O2+ 2 227.1067 -3.63
227.1439 C13H20FO2+ 3 227.1442 -1.06
235.1096 C17H15O+ 2 235.1117 -9.04
237.127 C17H17O+ 2 237.1274 -1.8
239.1064 C16H15O2+ 2 239.1067 -1.07
239.1419 C17H19O+ 2 239.143 -4.63
241.1216 C16H17O2+ 2 241.1223 -2.96
241.1577 C17H21O+ 2 241.1587 -4.14
243.1013 C15H15O3+ 2 243.1016 -1.09
249.127 C18H17O+ 2 249.1274 -1.51
251.1426 C18H19O+ 2 251.143 -1.65
253.1246 C14H18FO3+ 2 253.1234 4.44
253.1584 C18H21O+ 3 253.1587 -1.06
254.1619 C17[13]CH21O+ 1 254.1626 -2.77
261.1268 C19H17O+ 3 261.1274 -2.26
261.163 C20H21+ 2 261.1638 -3.01
262.1314 C19H18O+ 2 262.1352 -14.45
263.1422 C19H19O+ 2 263.143 -3.09
264.1464 C18[13]CH19O+ 1 264.1469 -1.99
265.1203 C18H17O2+ 2 265.1223 -7.43
265.1576 C19H21O+ 2 265.1587 -4.03
267.1371 C18H19O2+ 2 267.138 -3.08
267.1732 C19H23O+ 2 267.1743 -4.1
275.1428 C17H20FO2+ 3 275.1442 -5.12
276.1482 C16[13]CH20FO2+ 1 276.1481 0.4
277.1224 C19H17O2+ 2 277.1223 0.19
277.1579 C20H21O+ 3 277.1587 -2.73
278.1647 C20H22O+ 2 278.1665 -6.56
279.1742 C20H23O+ 3 279.1743 -0.67
280.1778 C19[13]CH23O+ 1 280.1782 -1.44
281.1518 C19H21O2+ 2 281.1536 -6.34
281.1859 C18[13]C2H23O+ 1 281.1816 15.34
289.1579 C21H21O+ 3 289.1587 -2.74
290.1291 C20H18O2+ 2 290.1301 -3.55
290.1605 C20[13]CH21O+ 1 290.1626 -7.15
291.1741 C21H23O+ 3 291.1743 -0.91
292.1769 C20[13]CH23O+ 1 292.1782 -4.67
293.1541 C20H21O2+ 2 293.1536 1.74
293.1821 C19[13]C2H23O+ 1 293.1816 1.66
295.1324 C19H19O3+ 2 295.1329 -1.54
295.1688 C20H23O2+ 2 295.1693 -1.71
296.1732 C19[13]CH23O2+ 1 296.1732 0.09
297.184 C20H25O2+ 2 297.1849 -3.12
298.1867 C19[13]CH25O2+ 1 298.1888 -6.96
299.1796 C20H24FO+ 4 299.1806 -3.12
300.1842 C19[13]CH24FO+ 1 300.1845 -1.07
301.1584 C22H21O+ 3 301.1587 -1.13
302.1607 C21[13]CH21O+ 1 302.1626 -6.15
304.1482 C18H21FO3+ 2 304.1469 4.19
306.1593 C21H22O2+ 2 306.1614 -7.08
307.1691 C21H23O2+ 2 307.1693 -0.46
308.1727 C20[13]CH23O2+ 1 308.1732 -1.65
309.1846 C21H25O2+ 2 309.1849 -1.03
310.1881 C20[13]CH25O2+ 1 310.1888 -2.16
311.1634 C20H23O3+ 2 311.1642 -2.57
319.1693 C22H23O2+ 2 319.1693 0.23
320.1716 C21[13]CH23O2+ 1 320.1732 -4.93
321.176 C20[13]C2H23O2+ 1 321.1765 -1.62
325.1795 C21H25O3+ 2 325.1798 -1.08
326.1817 C20[13]CH25O3+ 1 326.1837 -6.21
327.1949 C21H27O3+ 2 327.1955 -1.69
328.1975 C20[13]CH27O3+ 1 328.1994 -5.64
337.1799 C22H25O3+ 2 337.1798 0.33
338.1828 C21[13]CH25O3+ 1 338.1837 -2.6
339.1818 C20[13]C2H25O3+ 1 339.1871 -15.67
355.1906 C26H24F+ 3 355.1857 13.85
356.193 C25[13]CH24F+ 1 356.1896 9.67
357.191 C24[13]C2H24F+ 1 357.1929 -5.44
358.1918 C25H26O2+ 2 358.1927 -2.69
373.1999 C22H29O5+ 3 373.201 -2.9
375.1955 C25H27O3+ 2 375.1955 0.06
439.2536 C24H36FO6+ 2 439.249 10.3
457.2585 C27H37O6+ 1 457.2585 -0.03
458.2622 C26[13]CH37O6+ 1 458.2624 -0.46
477.2661 C27H38FO6+ 1 477.2647 2.97
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
119.0855 1828 13
121.0638 1872 14
121.1004 1452 11
123.0796 5284 40
125.0959 1288 9
133.1001 2556 19
135.0791 7744 58
137.0951 4172 31
145.1001 1040 7
147.0793 17460 133
148.0825 2024 15
149.0945 5560 42
151.0748 1108 8
151.1105 1996 15
153.0901 15648 119
154.093 1884 14
157.1003 704 5
159.0793 4384 33
161.0591 992 7
161.0946 5820 44
162.0986 804 6
163.0747 1168 8
163.1104 768 5
165.0895 1648 12
167.1053 12308 93
168.1099 1256 9
169.0642 1392 10
171.0792 12332 93
171.115 720 5
172.0831 1608 12
173.0947 8380 63
174.0975 836 6
175.1101 1288 9
177.0896 3336 25
179.1055 1028 7
183.0792 1016 7
185.0952 16584 126
186.0982 2068 15
187.0742 13420 102
187.1105 1808 13
188.0779 2120 16
189.0887 1256 9
195.1009 1952 14
197.0951 2940 22
198.1002 756 5
199.0742 1160 8
199.1102 2444 18
201.0915 936 7
203.1058 3532 26
209.0942 1932 14
211.112 2780 21
213.0908 1180 8
213.1262 3420 26
214.1283 1008 7
215.1058 1712 13
221.0949 2116 16
223.1105 3392 25
224.1156 900 6
225.1267 1588 12
227.1058 1196 9
227.1439 844 6
235.1096 1352 10
237.127 2744 20
239.1064 2648 20
239.1419 2600 19
241.1216 1576 12
241.1577 2072 15
243.1013 680 5
249.127 2624 19
251.1426 1896 14
253.1246 792 6
253.1584 2940 22
254.1619 688 5
261.1268 3060 23
261.163 908 6
262.1314 1348 10
263.1422 10528 80
264.1464 2592 19
265.1203 696 5
265.1576 2148 16
267.1371 1444 11
267.1732 2268 17
275.1428 6832 52
276.1482 2096 15
277.1224 1504 11
277.1579 17956 136
278.1647 12272 93
279.1742 131124 999
280.1778 27116 206
281.1518 1964 14
281.1859 4736 36
289.1579 9540 72
290.1291 720 5
290.1605 2116 16
291.1741 24832 189
292.1769 6452 49
293.1541 1056 8
293.1821 808 6
295.1324 1296 9
295.1688 10612 80
296.1732 3392 25
297.184 8052 61
298.1867 1836 13
299.1796 1748 13
300.1842 664 5
301.1584 12452 94
302.1607 3012 22
304.1482 696 5
306.1593 944 7
307.1691 14440 110
308.1727 3808 29
309.1846 19536 148
310.1881 5020 38
311.1634 2624 19
319.1693 46388 353
320.1716 11284 85
321.176 1848 14
325.1795 9924 75
326.1817 1804 13
327.1949 5864 44
328.1975 1400 10
337.1799 82024 624
338.1828 20340 154
339.1818 3352 25
355.1906 92576 705
356.193 22872 174
357.191 5200 39
358.1918 1352 10
373.1999 2460 18
375.1955 1096 8
439.2536 736 5
457.2585 5548 42
458.2622 1896 14
477.2661 1504 11
//
