ACCESSION: MSBNK-Athens_Univ-AU283304
RECORD_TITLE: Betamethasone-17-valerate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.033 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$FOCUSED_ION: BASE_PEAK 477.2645
MS$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: splash10-00ba-0790000000-6325e24fe8dd8e4ef2bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 2 115.0542 -9.52
117.0703 C9H9+ 2 117.0699 3.21
119.0848 C9H11+ 2 119.0855 -5.84
120.088 C8[13]CH11+ 1 120.0894 -11.88
121.0639 C8H9O+ 2 121.0648 -6.96
121.1003 C9H13+ 2 121.1012 -7.53
122.0682 C7[13]CH9O+ 1 122.0687 -4.15
123.0797 C8H11O+ 2 123.0804 -6.16
123.1151 C9H15+ 2 123.1168 -14.2
125.0587 C7H9O2+ 2 125.0597 -8.42
125.0955 C8H13O+ 2 125.0961 -4.6
128.061 C10H8+ 2 128.0621 -8.38
129.0676 C10H9+ 1 129.0699 -17.27
131.0473 C9H7O+ 2 131.0491 -14.16
131.0841 C10H11+ 2 131.0855 -10.67
132.0559 C9H8O+ 2 132.057 -7.99
132.0865 C9[13]CH11+ 1 132.0894 -22.24
133.0639 C9H9O+ 2 133.0648 -6.68
133.0999 C10H13+ 2 133.1012 -9.83
134.1039 C9[13]CH13+ 1 134.1051 -8.5
135.0795 C9H11O+ 2 135.0804 -7
136.0828 C8[13]CH11O+ 1 136.0843 -11.67
137.0953 C9H13O+ 2 137.0961 -6.1
138.097 C8[13]CH13O+ 1 138.1 -21.36
139.1094 C9H15O+ 1 139.1117 -17.17
141.0684 C11H9+ 2 141.0699 -10.18
142.0752 C11H10+ 1 142.0777 -17.62
143.0849 C11H11+ 2 143.0855 -4.42
144.0548 C10H8O+ 2 144.057 -15
144.0883 C10[13]CH11+ 1 144.0894 -7.89
145.0642 C10H9O+ 2 145.0648 -4.33
145.0999 C11H13+ 2 145.1012 -8.56
146.104 C10[13]CH13+ 1 146.1051 -7.2
147.0792 C10H11O+ 2 147.0804 -8.14
148.0822 C9[13]CH11O+ 1 148.0843 -14.77
149.0946 C10H13O+ 2 149.0961 -9.88
150.0984 C9[13]CH13O+ 1 150.1 -10.38
151.0733 C9H11O2+ 2 151.0754 -13.92
151.11 C10H15O+ 2 151.1117 -11.58
153.0688 C12H9+ 2 153.0699 -7.13
153.0894 C9H13O2+ 2 153.091 -10.29
154.0928 C8[13]CH13O2+ 1 154.0949 -13.59
155.0586 C4H11O6+ 1 155.055 22.97
155.0841 C12H11+ 2 155.0855 -9.3
156.0574 C11H8O+ 2 156.057 2.58
156.0924 C12H12+ 2 156.0934 -6.05
157.0641 C11H9O+ 2 157.0648 -4.72
157.1 C12H13+ 2 157.1012 -7.22
158.0718 C11H10O+ 2 158.0726 -5.4
158.103 C11[13]CH13+ 1 158.1051 -13.41
159.0792 C11H11O+ 2 159.0804 -7.9
160.083 C10[13]CH11O+ 1 160.0843 -8.37
161.059 C10H9O2+ 2 161.0597 -4.11
161.095 C11H13O+ 2 161.0961 -7.07
162.0985 C10[13]CH13O+ 1 162.1 -8.94
163.074 C10H11O2+ 2 163.0754 -8.14
163.0955 C7H15O4+ 3 163.0965 -6.32
163.1107 C11H15O+ 2 163.1117 -6.17
165.0688 C13H9+ 2 165.0699 -6.28
165.0892 C10H13O2+ 2 165.091 -11.21
167.0849 C13H11+ 2 167.0855 -4.02
167.1056 C10H15O2+ 2 167.1067 -6.4
168.0938 C13H12+ 2 168.0934 2.86
168.1088 C9[13]CH15O2+ 1 168.1106 -10.71
169.0645 C12H9O+ 2 169.0648 -1.56
169.1006 C13H13+ 2 169.1012 -3.39
170.0701 C12H10O+ 2 170.0726 -14.97
171.0792 C12H11O+ 2 171.0804 -7.31
171.1165 C13H15+ 2 171.1168 -1.96
172.083 C11[13]CH11O+ 1 172.0843 -8.02
173.0949 C12H13O+ 2 173.0961 -7.02
174.0994 C11[13]CH13O+ 1 174.1 -3.27
175.0747 C11H11O2+ 2 175.0754 -3.82
175.1105 C12H15O+ 2 175.1117 -6.9
176.113 C11[13]CH15O+ 1 176.1156 -14.87
177.0699 C14H9+ 2 177.0699 -0.13
177.0899 C11H13O2+ 2 177.091 -6.43
177.1042 C12H14F+ 1 177.1074 -18.37
178.0755 C14H10+ 2 178.0777 -12.15
178.0966 C10[13]CH13O2+ 1 178.0949 9.36
179.0836 C14H11+ 2 179.0855 -10.84
179.1063 C11H15O2+ 2 179.1067 -2.12
180.0928 C14H12+ 2 180.0934 -2.92
181.0635 C13H9O+ 2 181.0648 -7.19
181.101 C14H13+ 2 181.1012 -1.24
182.0709 C13H10O+ 2 182.0726 -9.24
182.106 C14H14+ 2 182.109 -16.34
183.0793 C13H11O+ 2 183.0804 -6.47
183.1157 C14H15+ 2 183.1168 -6.02
184.0863 C13H12O+ 2 184.0883 -10.66
185.095 C13H13O+ 2 185.0961 -5.63
186.0991 C12[13]CH13O+ 1 186.1 -4.83
187.0744 C12H11O2+ 2 187.0754 -5.21
187.1104 C13H15O+ 2 187.1117 -7.38
188.0776 C11[13]CH11O2+ 1 188.0793 -8.96
188.1163 C12[13]CH15O+ 1 188.1156 3.23
189.0694 C15H9+ 2 189.0699 -2.62
189.0906 C12H13O2+ 2 189.091 -2.1
189.1278 C13H17O+ 2 189.1274 2.35
190.0934 C11[13]CH13O2+ 1 190.0949 -8.08
191.0849 C15H11+ 2 191.0855 -3.44
191.1061 C12H15O2+ 2 191.1067 -2.82
191.1213 C13H16F+ 1 191.1231 -9.11
192.0925 C15H12+ 2 192.0934 -4.31
193.1008 C15H13+ 2 193.1012 -2.14
194.0723 C14H10O+ 2 194.0726 -1.6
194.1051 C14[13]CH13+ 1 194.1051 0.34
195.079 C14H11O+ 2 195.0804 -7.18
195.1169 C15H15+ 2 195.1168 0.44
196.0875 C14H12O+ 2 196.0883 -3.95
197.0953 C14H13O+ 2 197.0961 -4.17
198.1001 C14H14O+ 1 198.1039 -19.44
199.0753 C13H11O2+ 2 199.0754 -0.2
199.1103 C14H15O+ 2 199.1117 -7.43
201.0902 C13H13O2+ 2 201.091 -3.86
201.125 C14H17O+ 2 201.1274 -12.07
202.0744 C16H10+ 2 202.0777 -16.31
203.0699 C12H11O3+ 2 203.0703 -1.95
203.1051 C13H15O2+ 2 203.1067 -7.51
204.0953 C13H13FO+ 4 204.0945 4.04
205.0651 C15H9O+ 2 205.0648 1.59
205.0991 C16H13+ 2 205.1012 -10.13
206.1056 C16H14+ 2 206.109 -16.74
207.0802 C15H11O+ 2 207.0804 -1.03
207.1164 C16H15+ 2 207.1168 -2.19
208.087 C15H12O+ 2 208.0883 -5.91
209.0952 C15H13O+ 2 209.0961 -4.35
209.1311 C16H17+ 2 209.1325 -6.38
210.1008 C15H14O+ 2 210.1039 -14.99
211.0758 C14H11O2+ 2 211.0754 2
211.1105 C15H15O+ 2 211.1117 -6.08
212.084 C13[13]CH11O2+ 1 212.0793 22.58
212.1172 C15H16O+ 2 212.1196 -11.31
213.088 C14H13O2+ 2 213.091 -13.96
213.1263 C15H17O+ 2 213.1274 -5.13
214.0933 C13[13]CH13O2+ 1 214.0949 -7.59
214.1312 C14[13]CH17O+ 1 214.1313 -0.24
215.0869 C14H12FO+ 3 215.0867 1.18
215.1058 C14H15O2+ 2 215.1067 -3.94
216.0916 C17H12+ 2 216.0934 -8.04
216.11 C14H16O2+ 1 216.1145 -20.81
217.0833 C13H13O3+ 2 217.0859 -12.05
217.1015 C17H13+ 2 217.1012 1.61
218.0716 C16H10O+ 2 218.0726 -4.69
218.1074 C17H14+ 2 218.109 -7.47
219.0786 C16H11O+ 2 219.0804 -8.22
219.1152 C17H15+ 2 219.1168 -7.59
220.0866 C16H12O+ 2 220.0883 -7.78
220.12 C17H16+ 1 220.1247 -21.22
221.0952 C16H13O+ 2 221.0961 -3.95
221.1309 C17H17+ 2 221.1325 -7.31
222.1021 C16H14O+ 2 222.1039 -8
222.1348 C16[13]CH17+ 1 222.1364 -7.26
223.1106 C16H15O+ 2 223.1117 -5.05
224.1154 C15[13]CH15O+ 1 224.1156 -0.92
225.0907 C15H13O2+ 2 225.091 -1.44
225.1261 C13H18FO2+ 2 225.1285 -10.98
226.0966 C15H14O2+ 2 226.0988 -9.82
226.132 C12[13]CH18FO2+ 1 226.1324 -1.83
227.1072 C15H15O2+ 2 227.1067 2.38
227.1425 C16H19O+ 2 227.143 -2.36
228.106 C14[13]CH15O2+ 1 228.1106 -19.86
229.1006 C18H13+ 2 229.1012 -2.71
229.1227 C15H17O2+ 2 229.1223 1.87
230.1071 C18H14+ 2 230.109 -8.19
231.0816 C14H12FO2+ 3 231.0816 -0.08
231.1163 C18H15+ 2 231.1168 -2.27
232.0863 C17H12O+ 2 232.0883 -8.47
232.1216 C17[13]CH15+ 1 232.1207 3.8
233.0949 C17H13O+ 2 233.0961 -5.19
233.1324 C18H17+ 2 233.1325 -0.25
234.1021 C17H14O+ 2 234.1039 -7.65
234.1394 C18H18+ 2 234.1403 -3.72
235.1114 C17H15O+ 2 235.1117 -1.56
235.1477 C18H19+ 2 235.1481 -1.74
236.1176 C17H16O+ 2 236.1196 -8.41
236.1528 C18H20+ 2 236.156 -13.21
237.0888 C16H13O2+ 2 237.091 -9.09
237.127 C17H17O+ 2 237.1274 -1.51
237.1632 C18H21+ 2 237.1638 -2.3
238.0967 C16H14O2+ 2 238.0988 -9.12
238.1313 C17H18O+ 2 238.1352 -16.64
239.1054 C16H15O2+ 2 239.1067 -5.37
239.1419 C14H20FO2+ 2 239.1442 -9.44
240.1103 C16H16O2+ 2 240.1145 -17.27
240.1495 C13[13]CH20FO2+ 1 240.1481 6.01
241.0999 C19H13+ 2 241.1012 -5.15
241.1197 C16H17O2+ 2 241.1223 -10.63
241.1575 C17H21O+ 2 241.1587 -4.99
242.1164 C9H19FO6+ 2 242.116 1.5
243.1166 C19H15+ 2 243.1168 -1.01
244.1232 C19H16+ 2 244.1247 -5.77
245.0954 C18H13O+ 2 245.0961 -2.71
245.1303 C19H17+ 2 245.1325 -8.9
246.1028 C18H14O+ 2 246.1039 -4.46
246.1367 C19H18+ 2 246.1403 -14.49
247.11 C18H15O+ 2 247.1117 -7.22
247.1478 C19H19+ 3 247.1481 -1.2
248.1189 C18H16O+ 2 248.1196 -2.62
249.0906 C17H13O2+ 2 249.091 -1.46
249.126 C18H17O+ 2 249.1274 -5.62
249.1641 C19H21+ 3 249.1638 1.42
250.1 C14H15FO3+ 2 250.1 0.03
250.1327 C17[13]CH17O+ 1 250.1313 5.51
250.1687 C19H22+ 2 250.1716 -11.53
251.1031 C17H15O2+ 2 251.1067 -13.99
251.1418 C18H19O+ 2 251.143 -4.77
251.1777 C19H23+ 2 251.1794 -6.7
252.1476 C17[13]CH19O+ 1 252.1469 2.79
253.0966 C20H13+ 2 253.1012 -18.03
253.1194 C17H17O2+ 2 253.1223 -11.6
253.1572 C18H21O+ 2 253.1587 -5.99
254.1609 C17[13]CH21O+ 1 254.1626 -6.8
254.176 C11H26O6+ 1 254.1724 14.34
255.1174 C17H16FO+ 3 255.118 -2.15
256.1246 C20H16+ 3 256.1247 -0.14
257.0975 C16H14FO2+ 3 257.0972 1.12
257.1311 C20H17+ 2 257.1325 -5.21
258.1009 C19H14O+ 2 258.1039 -11.85
258.1381 C20H18+ 2 258.1403 -8.71
259.1103 C19H15O+ 2 259.1117 -5.66
259.1455 C17H20FO+ 2 259.1493 -14.52
260.1192 C19H16O+ 3 260.1196 -1.29
260.1531 C16[13]CH20FO+ 1 260.1532 -0.24
261.1263 C19H17O+ 2 261.1274 -4.12
261.1616 C17H22FO+ 2 261.1649 -12.83
262.1334 C19H18O+ 2 262.1352 -6.96
262.1692 C16[13]CH22FO+ 1 262.1688 1.53
263.1423 C19H19O+ 2 263.143 -2.82
264.1124 C18H16O2+ 2 264.1145 -7.69
264.1485 C19H20O+ 2 264.1509 -9.06
265.1226 C18H17O2+ 2 265.1223 1.19
265.1554 C18[13]CH20O+ 1 265.1548 2.45
266.1642 C19H22O+ 2 266.1665 -8.84
267.0998 C17H15O3+ 2 267.1016 -6.7
267.1354 C18H19O2+ 2 267.138 -9.52
267.1744 C19H23O+ 3 267.1743 0.19
268.1426 C18H20O2+ 2 268.1458 -11.86
268.1756 C18[13]CH23O+ 1 268.1782 -9.9
269.13 C21H17+ 2 269.1325 -9.36
271.1109 C20H15O+ 3 271.1117 -3.11
271.1455 C21H19+ 2 271.1481 -9.61
272.1192 C20H16O+ 3 272.1196 -1.46
272.1498 C20[13]CH19+ 1 272.152 -8.3
273.127 C20H17O+ 3 273.1274 -1.5
273.1627 C18H22FO+ 2 273.1649 -8.19
274.134 C20H18O+ 2 274.1352 -4.47
274.1729 C17[13]CH22FO+ 1 274.1688 14.83
275.1058 C19H15O2+ 2 275.1067 -3.13
275.1417 C20H19O+ 2 275.143 -4.84
276.1143 C19H16O2+ 2 276.1145 -0.74
276.1502 C20H20O+ 3 276.1509 -2.54
277.1226 C19H17O2+ 2 277.1223 1.05
277.158 C20H21O+ 3 277.1587 -2.48
278.1266 C19H18O2+ 2 278.1301 -12.84
278.1653 C20H22O+ 2 278.1665 -4.3
279.1379 C19H19O2+ 2 279.138 -0.02
279.1737 C20H23O+ 3 279.1743 -2.23
280.1417 C19H20O2+ 2 280.1458 -14.7
280.1767 C19[13]CH23O+ 1 280.1782 -5.47
281.1526 C16H22FO3+ 2 281.1547 -7.72
281.1835 C20H25O+ 1 281.19 -22.98
282.1586 C15[13]CH22FO3+ 1 282.1587 -0.02
282.1881 C13H27FO5+ 2 282.1837 15.43
283.151 C19H20FO+ 4 283.1493 6.16
285.1293 C18H18FO2+ 3 285.1285 2.61
286.1346 C18H19FO2+ 3 286.1364 -6.18
287.1405 C17[13]CH19FO2+ 1 287.1403 0.95
288.1468 C21H20O+ 2 288.1509 -14.2
289.1225 C20H17O2+ 2 289.1223 0.78
289.1578 C21H21O+ 3 289.1587 -3.22
290.1291 C20H18O2+ 2 290.1301 -3.6
290.1626 C20[13]CH21O+ 1 290.1626 0.13
291.1372 C17H20FO3+ 2 291.1391 -6.55
291.1742 C21H23O+ 3 291.1743 -0.59
292.1462 C16[13]CH20FO3+ 1 292.143 11
292.1765 C20[13]CH23O+ 1 292.1782 -5.99
293.152 C20H21O2+ 2 293.1536 -5.59
293.1817 C14H26FO5+ 2 293.1759 19.85
294.1618 C20H22O2+ 2 294.1614 1.08
295.1336 C16H20FO4+ 2 295.134 -1.23
295.17 C17H24FO3+ 2 295.1704 -1.38
296.1765 C20H24O2+ 2 296.1771 -1.89
297.1833 C20H25O2+ 2 297.1849 -5.43
298.1863 C19[13]CH25O2+ 1 298.1888 -8.46
301.1586 C22H21O+ 3 301.1587 -0.3
302.1601 C21[13]CH21O+ 1 302.1626 -8.4
303.1652 C15H24FO5+ 2 303.1602 16.48
304.1456 C21H20O2+ 2 304.1458 -0.65
305.1479 C21H21O2+ 2 305.1536 -18.67
306.1607 C21H22O2+ 2 306.1614 -2.41
307.169 C21H23O2+ 2 307.1693 -0.85
308.1688 C20[13]CH23O2+ 1 308.1732 -14.02
309.1858 C21H25O2+ 2 309.1849 2.92
310.1881 C20[13]CH25O2+ 1 310.1888 -2.33
311.1609 C20H23O3+ 2 311.1642 -10.67
319.1695 C22H23O2+ 2 319.1693 0.69
320.1714 C21[13]CH23O2+ 1 320.1732 -5.55
321.1815 C22H25O2+ 2 321.1849 -10.57
324.1735 C18H25FO4+ 2 324.1731 0.98
325.1774 C21H25O3+ 2 325.1798 -7.47
337.1785 C22H25O3+ 2 337.1798 -3.77
338.1858 C21[13]CH25O3+ 1 338.1837 6.15
355.1887 C22H27O4+ 3 355.1904 -4.75
PK$NUM_PEAK: 304
PK$PEAK: m/z int. rel.int.
115.0531 1444 25
117.0703 904 16
119.0848 6644 119
120.088 700 12
121.0639 9172 164
121.1003 4788 86
122.0682 896 16
123.0797 5420 97
123.1151 508 9
125.0587 1140 20
125.0955 1432 25
128.061 2544 45
129.0676 1560 28
131.0473 480 8
131.0841 4504 80
132.0559 1364 24
132.0865 528 9
133.0639 1644 29
133.0999 4720 84
134.1039 520 9
135.0795 19640 353
136.0828 1944 34
137.0953 4196 75
138.097 384 6
139.1094 496 8
141.0684 1552 27
142.0752 1244 22
143.0849 6192 111
144.0548 1092 19
144.0883 952 17
145.0642 4296 77
145.0999 4072 73
146.104 488 8
147.0792 47824 859
148.0822 4904 88
149.0946 6968 125
150.0984 840 15
151.0733 1044 18
151.11 840 15
153.0688 484 8
153.0894 3860 69
154.0928 388 6
155.0586 448 8
155.0841 1936 34
156.0574 332 5
156.0924 872 15
157.0641 936 16
157.1 2600 46
158.0718 2616 47
158.103 508 9
159.0792 22104 397
160.083 3396 61
161.059 1352 24
161.095 11220 201
162.0985 1620 29
163.074 1640 29
163.0955 408 7
163.1107 772 13
165.0688 1104 19
165.0892 1136 20
167.0849 904 16
167.1056 4080 73
168.0938 388 6
168.1088 508 9
169.0645 1940 34
169.1006 1156 20
170.0701 664 11
171.0792 31316 563
171.1165 3040 54
172.083 4152 74
173.0949 19828 356
174.0994 2572 46
175.0747 540 9
175.1105 3120 56
176.113 600 10
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//
