ACCESSION: MSBNK-Athens_Univ-AU283303
RECORD_TITLE: Betamethasone-17-valerate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.066 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$FOCUSED_ION: BASE_PEAK 477.2646
MS$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: splash10-004i-0592000000-c4637349844a54176e6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0847 C9H11+ 2 119.0855 -7.05
120.0886 C8[13]CH11+ 1 120.0894 -7.22
121.0641 C8H9O+ 2 121.0648 -5.49
121.1008 C9H13+ 2 121.1012 -3.42
123.0795 C8H11O+ 2 123.0804 -7.69
124.0824 C7[13]CH11O+ 1 124.0843 -15.75
125.059 C7H9O2+ 2 125.0597 -5.99
125.0953 C8H13O+ 2 125.0961 -6.47
128.0609 C10H8+ 2 128.0621 -8.89
129.07 C10H9+ 2 129.0699 0.62
131.0838 C10H11+ 2 131.0855 -13.29
133.0643 C9H9O+ 2 133.0648 -4.05
133.1004 C10H13+ 2 133.1012 -5.64
135.0791 C9H11O+ 2 135.0804 -10.2
136.0828 C8[13]CH11O+ 1 136.0843 -11.56
137.095 C9H13O+ 2 137.0961 -7.85
138.0983 C8[13]CH13O+ 1 138.1 -12.56
139.112 C9H15O+ 2 139.1117 1.95
143.0845 C11H11+ 2 143.0855 -7.27
145.0642 C10H9O+ 2 145.0648 -4.28
145.1 C11H13+ 2 145.1012 -8.13
147.0792 C10H11O+ 2 147.0804 -8.22
148.0837 C9[13]CH11O+ 1 148.0843 -4.41
149.0948 C10H13O+ 2 149.0961 -8.62
150.0992 C9[13]CH13O+ 1 150.1 -5.47
151.0743 C9H11O2+ 2 151.0754 -6.87
151.1102 C10H15O+ 2 151.1117 -9.96
153.0898 C9H13O2+ 2 153.091 -7.55
154.0927 C8[13]CH13O2+ 1 154.0949 -14.64
155.0834 C12H11+ 2 155.0855 -13.59
157.1006 C12H13+ 2 157.1012 -3.37
158.0703 C11H10O+ 2 158.0726 -14.83
159.079 C11H11O+ 2 159.0804 -9.13
159.115 C12H15+ 2 159.1168 -11.54
160.0827 C10[13]CH11O+ 1 160.0843 -10.14
161.0586 C10H9O2+ 2 161.0597 -6.76
161.0945 C11H13O+ 2 161.0961 -10.13
162.0986 C10[13]CH13O+ 1 162.1 -8.52
163.0734 C10H11O2+ 2 163.0754 -12.05
163.1106 C11H15O+ 2 163.1117 -7.26
165.0897 C10H13O2+ 2 165.091 -8.08
167.1052 C10H15O2+ 2 167.1067 -8.53
168.1093 C9[13]CH15O2+ 1 168.1106 -7.68
169.063 C12H9O+ 2 169.0648 -10.38
169.1006 C13H13+ 2 169.1012 -3.32
170.0702 C12H10O+ 2 170.0726 -14.32
171.0793 C12H11O+ 2 171.0804 -6.61
171.1153 C13H15+ 2 171.1168 -9.02
172.0822 C11[13]CH11O+ 1 172.0843 -12.34
173.0949 C12H13O+ 2 173.0961 -6.87
174.0983 C11[13]CH13O+ 1 174.1 -9.88
175.0737 C11H11O2+ 2 175.0754 -9.72
175.1113 C12H15O+ 2 175.1117 -2.46
177.0902 C11H13O2+ 2 177.091 -4.55
183.0797 C13H11O+ 2 183.0804 -3.88
183.1163 C14H15+ 2 183.1168 -3
185.0953 C13H13O+ 2 185.0961 -4.36
186.0987 C12[13]CH13O+ 1 186.1 -6.73
187.0738 C12H11O2+ 2 187.0754 -8.33
187.1104 C13H15O+ 2 187.1117 -7.2
188.0781 C11[13]CH11O2+ 1 188.0793 -6.21
188.1151 C12[13]CH15O+ 1 188.1156 -2.94
189.0707 C12H10FO+ 2 189.071 -1.85
189.0906 C12H13O2+ 2 189.091 -2.17
189.1236 C13H17O+ 1 189.1274 -20.21
191.0867 C12H12FO+ 3 191.0867 -0.08
191.1065 C12H15O2+ 2 191.1067 -0.87
193.1006 C15H13+ 2 193.1012 -3.07
195.0792 C14H11O+ 2 195.0804 -6.54
195.1011 C11H15O3+ 2 195.1016 -2.32
195.1151 C15H15+ 2 195.1168 -9
197.0947 C14H13O+ 2 197.0961 -7.13
198.0999 C14H14O+ 1 198.1039 -20.11
199.074 C13H11O2+ 2 199.0754 -6.75
199.111 C14H15O+ 2 199.1117 -3.92
200.1159 C13[13]CH15O+ 1 200.1156 1.16
201.0905 C13H13O2+ 2 201.091 -2.35
201.1281 C11H18FO2+ 2 201.1285 -2.32
203.0686 C12H11O3+ 2 203.0703 -8.06
203.1055 C13H15O2+ 2 203.1067 -5.71
204.1085 C12[13]CH15O2+ 1 204.1106 -10
205.1006 C16H13+ 2 205.1012 -2.82
208.0857 C15H12O+ 2 208.0883 -12.18
209.0951 C15H13O+ 2 209.0961 -4.64
210.0997 C14[13]CH13O+ 1 210.1 -1.43
211.0753 C14H11O2+ 2 211.0754 -0.27
211.1106 C15H15O+ 2 211.1117 -5.4
212.1158 C14[13]CH15O+ 1 212.1156 0.9
213.0907 C14H13O2+ 2 213.091 -1.44
213.1263 C15H17O+ 2 213.1274 -4.98
214.1316 C14[13]CH17O+ 1 214.1313 1.54
215.1057 C14H15O2+ 2 215.1067 -4.44
217.1009 C17H13+ 2 217.1012 -1.21
221.0947 C16H13O+ 2 221.0961 -6.42
222.1004 C16H14O+ 2 222.1039 -15.93
223.1109 C16H15O+ 2 223.1117 -3.93
224.1155 C15[13]CH15O+ 1 224.1156 -0.5
225.0896 C15H13O2+ 2 225.091 -6.38
225.1262 C13H18FO2+ 2 225.1285 -10.24
226.1338 C12[13]CH18FO2+ 1 226.1324 6.03
227.1052 C15H15O2+ 2 227.1067 -6.34
227.1409 C16H19O+ 2 227.143 -9.62
229.1214 C15H17O2+ 2 229.1223 -3.76
231.1155 C18H15+ 2 231.1168 -5.6
233.0972 C14H14FO2+ 3 233.0972 -0.29
234.1043 C17H14O+ 3 234.1039 1.85
235.111 C17H15O+ 2 235.1117 -2.96
236.1164 C17H16O+ 2 236.1196 -13.46
237.0884 C16H13O2+ 2 237.091 -11
237.1271 C17H17O+ 2 237.1274 -1.25
237.1621 C18H21+ 2 237.1638 -7.21
238.1308 C16[13]CH17O+ 1 238.1313 -1.88
239.1059 C16H15O2+ 2 239.1067 -3.34
239.1419 C17H19O+ 2 239.143 -4.88
240.1089 C15[13]CH15O2+ 1 240.1106 -6.73
240.1464 C16[13]CH19O+ 1 240.1469 -2.2
241.1194 C16H17O2+ 2 241.1223 -12.01
241.1579 C17H21O+ 2 241.1587 -3.16
243.1019 C15H15O3+ 2 243.1016 1.32
245.0982 C15H14FO2+ 3 245.0972 3.82
245.1313 C19H17+ 2 245.1325 -4.9
247.1097 C18H15O+ 2 247.1117 -8.42
247.1478 C19H19+ 2 247.1481 -1.49
248.1182 C18H16O+ 2 248.1196 -5.66
249.1269 C18H17O+ 2 249.1274 -1.94
249.1614 C19H21+ 2 249.1638 -9.39
250.1312 C17[13]CH17O+ 1 250.1313 -0.44
251.1063 C17H15O2+ 2 251.1067 -1.47
251.1422 C18H19O+ 2 251.143 -3.31
252.1478 C17[13]CH19O+ 1 252.1469 3.28
253.1225 C17H17O2+ 2 253.1223 0.86
253.1575 C18H21O+ 2 253.1587 -4.75
254.1601 C17[13]CH21O+ 1 254.1626 -9.75
257.1328 C20H17+ 3 257.1325 1.34
258.1369 C20H18+ 2 258.1403 -13.37
259.1122 C19H15O+ 3 259.1117 1.9
259.1473 C20H19+ 2 259.1481 -3.22
260.118 C19H16O+ 2 260.1196 -6.2
261.126 C19H17O+ 2 261.1274 -5.34
261.1617 C20H21+ 2 261.1638 -8.1
262.1346 C19H18O+ 3 262.1352 -2.28
263.1052 C18H15O2+ 2 263.1067 -5.59
263.1424 C19H19O+ 3 263.143 -2.56
264.147 C18[13]CH19O+ 1 264.1469 0.32
265.121 C18H17O2+ 2 265.1223 -4.88
265.1568 C19H21O+ 2 265.1587 -6.98
266.1611 C18[13]CH21O+ 1 266.1626 -5.8
267.1365 C18H19O2+ 2 267.138 -5.54
267.1737 C19H23O+ 3 267.1743 -2.44
271.1479 C21H19+ 3 271.1481 -0.9
272.1198 C20H16O+ 3 272.1196 0.69
273.1268 C20H17O+ 3 273.1274 -2.09
273.1631 C21H21+ 3 273.1638 -2.4
274.1365 C17H19FO2+ 3 274.1364 0.48
275.1423 C20H19O+ 3 275.143 -2.51
276.149 C20H20O+ 2 276.1509 -6.64
277.1199 C19H17O2+ 2 277.1223 -8.61
277.1583 C20H21O+ 3 277.1587 -1.55
278.1652 C20H22O+ 2 278.1665 -4.82
279.1739 C20H23O+ 3 279.1743 -1.6
280.1769 C19[13]CH23O+ 1 280.1782 -4.93
281.1532 C19H21O2+ 2 281.1536 -1.35
281.1872 C18[13]C2H23O+ 1 281.1816 19.99
282.1583 C18[13]CH21O2+ 1 282.1575 2.82
282.1894 C13H27FO5+ 2 282.1837 20.33
283.1458 C22H19+ 2 283.1481 -8.38
283.1499 C19H20FO+ 4 283.1493 2.32
286.1351 C21H18O+ 3 286.1352 -0.48
287.1395 C20[13]CH18O+ 1 287.1391 1.34
289.1222 C20H17O2+ 2 289.1223 -0.49
289.1573 C21H21O+ 2 289.1587 -4.78
290.1298 C20H18O2+ 2 290.1301 -1.09
290.1622 C20[13]CH21O+ 1 290.1626 -1.48
291.1375 C20H19O2+ 2 291.138 -1.67
291.1737 C21H23O+ 3 291.1743 -2.25
292.1777 C20[13]CH23O+ 1 292.1782 -1.85
293.1522 C20H21O2+ 2 293.1536 -4.75
293.1823 C19[13]C2H23O+ 1 293.1816 2.4
294.159 C20H22O2+ 2 294.1614 -8.28
295.1336 C16H20FO4+ 2 295.134 -1.51
295.1689 C20H23O2+ 2 295.1693 -1.15
296.1761 C20H24O2+ 2 296.1771 -3.26
297.1832 C20H25O2+ 2 297.1849 -5.73
298.1846 C19[13]CH25O2+ 1 298.1888 -14.11
299.1804 C20H24FO+ 4 299.1806 -0.64
301.1574 C22H21O+ 3 301.1587 -4.45
302.1622 C21[13]CH21O+ 1 302.1626 -1.26
304.1462 C21H20O2+ 2 304.1458 1.4
306.1602 C21H22O2+ 2 306.1614 -3.88
307.1681 C21H23O2+ 2 307.1693 -3.87
308.173 C20[13]CH23O2+ 1 308.1732 -0.6
309.1852 C21H25O2+ 2 309.1849 1.03
310.1887 C20[13]CH25O2+ 1 310.1888 -0.31
311.1629 C20H23O3+ 2 311.1642 -3.97
319.1689 C22H23O2+ 2 319.1693 -1.25
320.1708 C21[13]CH23O2+ 1 320.1732 -7.23
321.174 C20[13]C2H23O2+ 1 321.1765 -7.78
325.1793 C21H25O3+ 2 325.1798 -1.75
326.182 C20[13]CH25O3+ 1 326.1837 -5.18
327.1921 C21H27O3+ 2 327.1955 -10.45
337.1794 C22H25O3+ 2 337.1798 -1.27
338.1812 C21[13]CH25O3+ 1 338.1837 -7.34
339.1822 C18H27O6+ 3 339.1802 5.76
345.1858 C21H26FO3+ 2 345.186 -0.64
355.1893 C22H27O4+ 3 355.1904 -3.18
356.1945 C21[13]CH27O4+ 1 356.1943 0.72
357.1854 C25H25O2+ 2 357.1849 1.39
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
119.0847 4104 40
120.0886 624 6
121.0641 4752 46
121.1008 2600 25
123.0795 6268 61
124.0824 676 6
125.059 548 5
125.0953 1496 14
128.0609 624 6
129.07 680 6
131.0838 1920 18
133.0643 772 7
133.1004 3092 30
135.0791 14440 142
136.0828 1636 16
137.095 4748 46
138.0983 544 5
139.112 720 7
143.0845 1648 16
145.0642 2152 21
145.1 2388 23
147.0792 29364 289
148.0837 3480 34
149.0948 7084 69
150.0992 772 7
151.0743 1176 11
151.1102 1440 14
153.0898 8180 80
154.0927 768 7
155.0834 516 5
157.1006 1408 13
158.0703 716 7
159.079 12300 121
159.115 744 7
160.0827 1672 16
161.0586 1092 10
161.0945 7636 75
162.0986 1352 13
163.0734 1164 11
163.1106 1136 11
165.0897 2052 20
167.1052 8156 80
168.1093 1204 11
169.063 2404 23
169.1006 508 5
170.0702 592 5
171.0793 20076 198
171.1153 2148 21
172.0822 3292 32
173.0949 13992 138
174.0983 2040 20
175.0737 1016 10
175.1113 1692 16
177.0902 3124 30
183.0797 1256 12
183.1163 604 5
185.0953 16040 158
186.0987 3180 31
187.0738 16364 161
187.1104 3672 36
188.0781 2476 24
188.1151 716 7
189.0707 528 5
189.0906 1900 18
189.1236 544 5
191.0867 660 6
191.1065 620 6
193.1006 556 5
195.0792 940 9
195.1011 896 8
195.1151 508 5
197.0947 4576 45
198.0999 1260 12
199.074 1480 14
199.111 3944 38
200.1159 804 7
201.0905 1008 9
201.1281 992 9
203.0686 928 9
203.1055 2624 25
204.1085 564 5
205.1006 568 5
208.0857 944 9
209.0951 4132 40
210.0997 1028 10
211.0753 620 6
211.1106 5188 51
212.1158 1220 12
213.0907 1248 12
213.1263 6944 68
214.1316 944 9
215.1057 1420 14
217.1009 768 7
221.0947 5804 57
222.1004 2056 20
223.1109 10492 103
224.1155 2140 21
225.0896 1156 11
225.1262 3220 31
226.1338 780 7
227.1052 1824 18
227.1409 760 7
229.1214 592 5
231.1155 1012 9
233.0972 568 5
234.1043 984 9
235.111 3516 34
236.1164 1528 15
237.0884 512 5
237.1271 5124 50
237.1621 840 8
238.1308 1108 10
239.1059 4768 47
239.1419 4116 40
240.1089 592 5
240.1464 900 8
241.1194 1532 15
241.1579 1396 13
243.1019 608 6
245.0982 640 6
245.1313 844 8
247.1097 1228 12
247.1478 556 5
248.1182 1884 18
249.1269 6136 60
249.1614 640 6
250.1312 1632 16
251.1063 836 8
251.1422 3364 33
252.1478 1140 11
253.1225 1368 13
253.1575 4232 41
254.1601 828 8
257.1328 612 6
258.1369 656 6
259.1122 1208 11
259.1473 1204 11
260.118 1160 11
261.126 4900 48
261.1617 1500 14
262.1346 4128 40
263.1052 1072 10
263.1424 16544 163
264.147 5724 56
265.121 928 9
265.1568 3240 31
266.1611 1164 11
267.1365 1492 14
267.1737 2984 29
271.1479 568 5
272.1198 1108 10
273.1268 1936 19
273.1631 1332 13
274.1365 1188 11
275.1423 5880 58
276.149 3828 37
277.1199 1752 17
277.1583 19960 197
278.1652 22500 222
279.1739 101160 999
280.1769 22232 219
281.1532 1908 18
281.1872 3500 34
282.1583 572 5
282.1894 700 6
283.1458 680 6
283.1499 556 5
286.1351 2196 21
287.1395 564 5
289.1222 788 7
289.1573 10640 105
290.1298 1344 13
290.1622 2788 27
291.1375 2404 23
291.1737 23996 236
292.1777 5520 54
293.1522 1580 15
293.1823 816 8
294.159 616 6
295.1336 1208 11
295.1689 6112 60
296.1761 3352 33
297.1832 3552 35
298.1846 928 9
299.1804 804 7
301.1574 9640 95
302.1622 2348 23
304.1462 1464 14
306.1602 1680 16
307.1681 8944 88
308.173 2108 20
309.1852 8824 87
310.1887 1984 19
311.1629 1664 16
319.1689 21828 215
320.1708 4600 45
321.174 892 8
325.1793 2672 26
326.182 956 9
327.1921 1348 13
337.1794 19500 192
338.1812 4392 43
339.1822 928 9
345.1858 760 7
355.1893 5072 50
356.1945 1644 16
357.1854 688 6
//
