ACCESSION: MSBNK-Athens_Univ-AU283305
RECORD_TITLE: Betamethasone-17-valerate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.034 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$FOCUSED_ION: BASE_PEAK 477.2643
MS$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: splash10-022a-0980000000-79678e4d92e46a854534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 2 115.0542 -2.47
116.0628 C6H9FO+ 2 116.0632 -3.73
117.0697 C9H9+ 2 117.0699 -1.86
119.0849 C9H11+ 2 119.0855 -5.49
120.0881 C8[13]CH11+ 1 120.0894 -10.91
121.0641 C8H9O+ 2 121.0648 -5.82
121.1005 C9H13+ 2 121.1012 -5.71
122.0669 C7[13]CH9O+ 1 122.0687 -15.08
123.0794 C8H11O+ 2 123.0804 -8.79
124.0836 C7[13]CH11O+ 1 124.0843 -6.25
125.0598 C7H9O2+ 2 125.0597 0.75
125.0943 C8H13O+ 2 125.0961 -14.01
128.061 C10H8+ 2 128.0621 -8.38
129.068 C10H9+ 2 129.0699 -14.28
130.0764 C10H10+ 2 130.0777 -9.7
131.0485 C9H7O+ 2 131.0491 -5.02
131.0845 C10H11+ 2 131.0855 -7.71
132.0559 C9H8O+ 2 132.057 -8.04
132.0889 C9[13]CH11+ 1 132.0894 -4.09
133.0632 C9H9O+ 2 133.0648 -12.19
133.1003 C10H13+ 2 133.1012 -6.31
134.104 C9[13]CH13+ 1 134.1051 -8.16
135.0793 C9H11O+ 2 135.0804 -8.58
136.0828 C8[13]CH11O+ 1 136.0843 -11.5
137.0943 C9H13O+ 2 137.0961 -13.39
138.0979 C8[13]CH13O+ 1 138.1 -15.01
139.0731 C8H11O2+ 2 139.0754 -15.91
139.0906 C9H12F+ 1 139.0918 -8.63
141.0688 C11H9+ 2 141.0699 -7.81
142.0763 C11H10+ 2 142.0777 -9.6
143.0843 C11H11+ 2 143.0855 -8.82
144.0557 C10H8O+ 2 144.057 -8.57
144.088 C10[13]CH11+ 1 144.0894 -9.76
145.0634 C10H9O+ 2 145.0648 -9.81
145.0996 C11H13+ 2 145.1012 -10.99
146.0698 C10H10O+ 1 146.0726 -19.48
146.1026 C10[13]CH13+ 1 146.1051 -16.88
147.0793 C10H11O+ 2 147.0804 -7.75
148.0826 C9[13]CH11O+ 1 148.0843 -11.45
149.0947 C10H13O+ 2 149.0961 -9.06
151.0744 C9H11O2+ 2 151.0754 -6.03
152.0616 C12H8+ 2 152.0621 -2.84
153.0693 C12H9+ 2 153.0699 -3.6
153.0895 C9H13O2+ 2 153.091 -10.15
154.0762 C12H10+ 2 154.0777 -10.02
155.0847 C12H11+ 2 155.0855 -5.21
156.0562 C11H8O+ 2 156.057 -4.79
156.0909 C12H12+ 2 156.0934 -15.71
157.0631 C11H9O+ 2 157.0648 -10.71
157.1003 C12H13+ 2 157.1012 -5.3
158.0709 C11H10O+ 2 158.0726 -10.77
158.1057 C11[13]CH13+ 1 158.1051 4.08
159.0793 C11H11O+ 2 159.0804 -7.11
160.0836 C10[13]CH11O+ 1 160.0843 -4.92
161.0582 C10H9O2+ 2 161.0597 -9.54
161.0734 C11H10F+ 1 161.0761 -16.94
161.0951 C11H13O+ 2 161.0961 -5.96
162.0988 C10[13]CH13O+ 1 162.1 -7.12
163.0749 C10H11O2+ 2 163.0754 -2.94
163.1097 C11H15O+ 2 163.1117 -12.28
165.0691 C13H9+ 2 165.0699 -4.88
165.0904 C10H13O2+ 2 165.091 -3.42
166.0766 C13H10+ 2 166.0777 -6.58
167.0849 C13H11+ 2 167.0855 -3.79
167.1054 C10H15O2+ 2 167.1067 -7.73
168.0554 C12H8O+ 2 168.057 -9.08
168.0906 C13H12+ 2 168.0934 -16.46
169.0636 C12H9O+ 2 169.0648 -7.2
169.0995 C13H13+ 2 169.1012 -9.94
170.0715 C12H10O+ 2 170.0726 -6.83
170.107 C12[13]CH13+ 1 170.1051 11.2
171.0796 C12H11O+ 2 171.0804 -5.17
171.1145 C13H15+ 2 171.1168 -13.34
172.0842 C11[13]CH11O+ 1 172.0843 -0.89
173.0947 C12H13O+ 2 173.0961 -8.26
174.0705 C8H11FO3+ 2 174.0687 10.29
174.0983 C11[13]CH13O+ 1 174.1 -9.83
175.0738 C11H11O2+ 2 175.0754 -8.66
175.1108 C12H15O+ 2 175.1117 -5.45
176.1145 C11[13]CH15O+ 1 176.1156 -6.76
177.0691 C14H9+ 2 177.0699 -4.51
177.0906 C11H13O2+ 2 177.091 -2.44
177.1044 C12H14F+ 1 177.1074 -16.98
178.076 C14H10+ 2 178.0777 -9.72
179.0839 C14H11+ 2 179.0855 -8.88
180.0923 C14H12+ 2 180.0934 -5.98
181.0641 C13H9O+ 2 181.0648 -4.09
181.0995 C14H13+ 2 181.1012 -9.15
182.0706 C13H10O+ 2 182.0726 -11.17
182.1047 C13[13]CH13+ 1 182.1051 -2.12
183.0796 C13H11O+ 2 183.0804 -4.85
183.1167 C14H15+ 2 183.1168 -0.84
184.0868 C13H12O+ 2 184.0883 -8.16
184.1184 C13[13]CH15+ 1 184.1207 -12.86
185.0952 C13H13O+ 2 185.0961 -4.85
186.0997 C12[13]CH13O+ 1 186.1 -1.7
187.0743 C12H11O2+ 2 187.0754 -5.4
187.1101 C13H15O+ 2 187.1117 -8.71
188.0783 C11[13]CH11O2+ 1 188.0793 -5.2
188.1146 C12[13]CH15O+ 1 188.1156 -5.44
189.07 C15H9+ 2 189.0699 0.52
189.0889 C12H13O2+ 2 189.091 -11.33
189.1281 C10H18FO2+ 2 189.1285 -2.13
190.0759 C15H10+ 2 190.0777 -9.3
191.0842 C15H11+ 2 191.0855 -6.91
192.0915 C15H12+ 2 192.0934 -9.82
193.1006 C15H13+ 2 193.1012 -2.82
194.0729 C14H10O+ 2 194.0726 1.53
194.1057 C14[13]CH13+ 1 194.1051 3.16
195.0792 C14H11O+ 2 195.0804 -6.23
195.1157 C15H15+ 2 195.1168 -5.78
196.0865 C14H12O+ 2 196.0883 -8.8
196.1187 C14[13]CH15+ 1 196.1207 -10.11
197.0944 C14H13O+ 2 197.0961 -8.43
198.1016 C14H14O+ 2 198.1039 -11.46
199.0736 C13H11O2+ 2 199.0754 -8.92
199.1107 C14H15O+ 2 199.1117 -5.3
200.1161 C13[13]CH15O+ 1 200.1156 2.37
201.092 C10H14FO3+ 2 201.0921 -0.68
201.1064 C14H14F+ 1 201.1074 -4.84
201.1256 C14H17O+ 2 201.1274 -8.89
202.0742 C16H10+ 2 202.0777 -17.27
203.0844 C16H11+ 2 203.0855 -5.55
203.1048 C13H15O2+ 2 203.1067 -9.32
203.1206 C14H16F+ 1 203.1231 -11.89
204.0915 C16H12+ 2 204.0934 -9.17
205.0667 C12H10FO2+ 3 205.0659 3.84
205.0998 C16H13+ 2 205.1012 -6.84
206.0708 C15H10O+ 2 206.0726 -9.01
206.1067 C16H14+ 2 206.109 -11.02
207.0803 C15H11O+ 2 207.0804 -0.87
207.1152 C16H15+ 2 207.1168 -7.9
208.0873 C15H12O+ 2 208.0883 -4.62
208.1213 C16H16+ 2 208.1247 -16.13
209.095 C15H13O+ 2 209.0961 -5.35
209.1311 C16H17+ 2 209.1325 -6.49
210.1012 C15H14O+ 2 210.1039 -12.8
211.0734 C14H11O2+ 2 211.0754 -9.45
211.1105 C15H15O+ 2 211.1117 -5.79
212.0815 C14H12O2+ 2 212.0832 -8.05
212.1171 C15H16O+ 2 212.1196 -11.84
213.0886 C14H13O2+ 2 213.091 -11.51
213.1263 C15H17O+ 2 213.1274 -5.19
214.129 C14[13]CH17O+ 1 214.1313 -10.75
215.0855 C17H11+ 2 215.0855 -0.31
215.1059 C14H15O2+ 2 215.1067 -3.69
216.0924 C17H12+ 2 216.0934 -4.5
217.0997 C17H13+ 2 217.1012 -6.78
218.0714 C16H10O+ 2 218.0726 -5.39
218.1074 C17H14+ 2 218.109 -7.3
219.0777 C16H11O+ 2 219.0804 -12.48
219.1159 C17H15+ 2 219.1168 -4.18
220.0878 C16H12O+ 2 220.0883 -2.26
220.123 C17H16+ 2 220.1247 -7.51
221.0952 C16H13O+ 2 221.0961 -4.04
221.1313 C17H17+ 2 221.1325 -5.3
222.1018 C16H14O+ 2 222.1039 -9.64
222.1394 C17H18+ 2 222.1403 -4.26
223.1106 C16H15O+ 2 223.1117 -5.01
224.0816 C15H12O2+ 2 224.0832 -7.16
224.1166 C15[13]CH15O+ 1 224.1156 4.18
225.0907 C15H13O2+ 2 225.091 -1.44
225.1255 C16H17O+ 2 225.1274 -8.41
226.0962 C15H14O2+ 2 226.0988 -11.72
226.1298 C15[13]CH17O+ 1 226.1313 -6.8
227.0843 C18H11+ 2 227.0855 -5.4
227.1057 C15H15O2+ 2 227.1067 -4.19
227.1423 C16H19O+ 2 227.143 -3.46
228.0909 C18H12+ 2 228.0934 -10.89
228.1033 C8H17FO6+ 2 228.1004 12.99
229.1012 C18H13+ 2 229.1012 0.13
230.1068 C18H14+ 2 230.109 -9.59
231.0791 C17H11O+ 2 231.0804 -5.97
231.1148 C18H15+ 2 231.1168 -8.73
232.0864 C17H12O+ 2 232.0883 -8.19
232.1229 C18H16+ 2 232.1247 -7.64
233.0958 C17H13O+ 2 233.0961 -1.29
233.1317 C18H17+ 2 233.1325 -3.13
234.1029 C17H14O+ 2 234.1039 -4.38
234.1369 C18H18+ 2 234.1403 -14.53
235.1107 C17H15O+ 2 235.1117 -4.54
235.1478 C18H19+ 2 235.1481 -1.32
236.0847 C13H13FO3+ 2 236.0843 1.52
236.1172 C17H16O+ 2 236.1196 -10.08
236.154 C17[13]CH19+ 1 236.152 8.29
237.0912 C16H13O2+ 2 237.091 0.63
237.1267 C17H17O+ 2 237.1274 -2.76
237.1625 C18H21+ 2 237.1638 -5.39
238.0975 C16H14O2+ 2 238.0988 -5.68
238.132 C17H18O+ 2 238.1352 -13.68
239.1054 C13H16FO3+ 2 239.1078 -10.05
239.1413 C17H19O+ 2 239.143 -7.27
240.1156 C12[13]CH16FO3+ 1 240.1117 16.32
240.1458 C16[13]CH19O+ 1 240.1469 -4.91
241.101 C19H13+ 2 241.1012 -0.94
241.1182 C16H17O2+ 2 241.1223 -16.95
242.1083 C19H14+ 2 242.109 -3.04
243.1171 C19H15+ 3 243.1168 1.03
244.0869 C18H12O+ 2 244.0883 -5.64
244.1229 C19H16+ 2 244.1247 -7.07
245.0959 C18H13O+ 3 245.0961 -0.98
245.1311 C19H17+ 2 245.1325 -5.8
246.1039 C18H14O+ 3 246.1039 0.13
246.1394 C19H18+ 2 246.1403 -3.62
247.1109 C18H15O+ 2 247.1117 -3.28
247.1476 C19H19+ 2 247.1481 -2.16
248.1187 C18H16O+ 2 248.1196 -3.67
249.0898 C17H13O2+ 2 249.091 -5.03
249.1264 C18H17O+ 2 249.1274 -4.18
249.1632 C19H21+ 2 249.1638 -2.19
250.0982 C17H14O2+ 2 250.0988 -2.5
250.1331 C18H18O+ 2 250.1352 -8.34
250.1702 C19H22+ 2 250.1716 -5.5
251.106 C17H15O2+ 2 251.1067 -2.79
251.1416 C18H19O+ 2 251.143 -5.71
251.1788 C19H23+ 2 251.1794 -2.5
252.1118 C17H16O2+ 2 252.1145 -10.81
252.1491 C18H20O+ 2 252.1509 -6.92
252.1825 C19H24+ 2 252.1873 -18.84
253.1025 C17H14FO+ 4 253.1023 0.52
253.1217 C17H17O2+ 2 253.1223 -2.48
253.1567 C15H22FO2+ 2 253.1598 -12.23
254.1658 C14[13]CH22FO2+ 1 254.1637 8.21
255.1144 C20H15+ 2 255.1168 -9.59
256.1236 C20H16+ 2 256.1247 -3.98
257.0977 C16H14FO2+ 3 257.0972 1.85
257.1312 C20H17+ 2 257.1325 -5.07
258.1036 C19H14O+ 3 258.1039 -1.32
258.1384 C20H18+ 2 258.1403 -7.2
259.1106 C19H15O+ 2 259.1117 -4.37
259.1463 C20H19+ 2 259.1481 -6.98
260.117 C19H16O+ 2 260.1196 -9.84
260.153 C19[13]CH19+ 1 260.152 3.76
261.1269 C19H17O+ 3 261.1274 -1.87
261.1633 C20H21+ 3 261.1638 -1.81
262.1335 C19H18O+ 2 262.1352 -6.56
262.167 C20H22+ 2 262.1716 -17.58
263.1425 C19H19O+ 3 263.143 -2.19
264.1117 C18H16O2+ 2 264.1145 -10.41
264.1488 C19H20O+ 2 264.1509 -7.79
265.1182 C18H17O2+ 2 265.1223 -15.34
265.1542 C18[13]CH20O+ 1 265.1548 -2.32
266.1628 C19H22O+ 2 266.1665 -13.93
267.1364 C18H19O2+ 2 267.138 -5.64
267.177 C16H24FO2+ 3 267.1755 5.52
268.1237 C21H16+ 2 268.1247 -3.71
268.1378 C11H21FO6+ 1 268.1317 22.8
269.1312 C21H17+ 2 269.1325 -4.81
271.1122 C20H15O+ 3 271.1117 1.55
271.1467 C21H19+ 2 271.1481 -5.14
272.1173 C20H16O+ 2 272.1196 -8.19
273.1256 C20H17O+ 2 273.1274 -6.42
273.1624 C21H21+ 2 273.1638 -4.93
274.1331 C20H18O+ 2 274.1352 -7.75
274.1608 C14H23FO4+ 2 274.1575 12.13
275.1048 C19H15O2+ 2 275.1067 -6.7
275.1412 C20H19O+ 2 275.143 -6.54
276.1116 C19H16O2+ 2 276.1145 -10.34
276.1498 C20H20O+ 2 276.1509 -3.88
277.1199 C19H17O2+ 2 277.1223 -8.84
277.1573 C20H21O+ 2 277.1587 -5.19
278.1303 C19H18O2+ 2 278.1301 0.54
278.1647 C20H22O+ 2 278.1665 -6.57
279.1376 C19H19O2+ 2 279.138 -1.44
279.1739 C20H23O+ 3 279.1743 -1.54
280.1409 C19H20O2+ 2 280.1458 -17.52
280.1777 C19[13]CH23O+ 1 280.1782 -1.97
281.1507 C19H21O2+ 2 281.1536 -10.23
281.1818 C18[13]C2H23O+ 1 281.1816 0.55
282.1566 C18[13]CH21O2+ 1 282.1575 -3.22
283.1474 C22H19+ 3 283.1481 -2.62
285.1281 C18H18FO2+ 3 285.1285 -1.45
286.1336 C21H18O+ 2 286.1352 -5.72
287.1367 C20[13]CH18O+ 1 287.1391 -8.43
288.149 C21H20O+ 2 288.1509 -6.42
289.122 C20H17O2+ 2 289.1223 -1.13
289.1591 C21H21O+ 3 289.1587 1.39
290.1265 C20H18O2+ 2 290.1301 -12.44
290.1618 C20[13]CH21O+ 1 290.1626 -2.86
291.1369 C20H19O2+ 2 291.138 -3.49
291.1757 C21H23O+ 3 291.1743 4.53
292.1396 C20H20O2+ 2 292.1458 -21.07
292.1764 C20[13]CH23O+ 1 292.1782 -6.42
293.1538 C20H21O2+ 2 293.1536 0.55
294.159 C20H22O2+ 2 294.1614 -8.15
295.1328 C19H19O3+ 2 295.1329 -0.09
295.1691 C20H23O2+ 2 295.1693 -0.36
297.1835 C20H25O2+ 2 297.1849 -4.8
301.1586 C19H22FO2+ 3 301.1598 -3.97
302.1651 C18[13]CH22FO2+ 1 302.1637 4.43
304.1454 C21H20O2+ 2 304.1458 -1.37
305.1528 C20[13]CH20O2+ 1 305.1497 10.18
306.16 C21H22O2+ 2 306.1614 -4.57
307.1686 C21H23O2+ 2 307.1693 -1.98
308.1706 C20[13]CH23O2+ 1 308.1732 -8.16
309.1838 C21H25O2+ 2 309.1849 -3.61
319.1684 C22H23O2+ 2 319.1693 -2.59
337.1772 C22H25O3+ 2 337.1798 -7.89
PK$NUM_PEAK: 298
PK$PEAK: m/z int. rel.int.
115.0539 2648 61
116.0628 528 12
117.0697 1136 26
119.0849 8052 187
120.0881 1264 29
121.0641 11408 265
121.1005 4364 101
122.0669 616 14
123.0794 3776 87
124.0836 316 7
125.0598 520 12
125.0943 408 9
128.061 6040 140
129.068 3240 75
130.0764 1064 24
131.0485 1548 36
131.0845 6316 147
132.0559 2300 53
132.0889 864 20
133.0632 2024 47
133.1003 3944 91
134.104 372 8
135.0793 13424 312
136.0828 1528 35
137.0943 1628 37
138.0979 312 7
139.0731 408 9
139.0906 456 10
141.0688 3692 86
142.0763 2080 48
143.0843 7352 171
144.0557 2860 66
144.088 1260 29
145.0634 7080 164
145.0996 4656 108
146.0698 2192 51
146.1026 688 16
147.0793 42884 999
148.0826 4976 115
149.0947 4432 103
151.0744 444 10
152.0616 524 12
153.0693 892 20
153.0895 1336 31
154.0762 496 11
155.0847 3068 71
156.0562 588 13
156.0909 1604 37
157.0631 1764 41
157.1003 4000 93
158.0709 5500 128
158.1057 680 15
159.0793 25712 598
160.0836 3616 84
161.0582 1892 44
161.0734 628 14
161.0951 10556 245
162.0988 1588 36
163.0749 1748 40
163.1097 428 9
165.0691 1648 38
165.0904 592 13
166.0766 904 21
167.0849 1544 35
167.1054 992 23
168.0554 716 16
168.0906 536 12
169.0636 2092 48
169.0995 1952 45
170.0715 2048 47
170.107 428 9
171.0796 30900 719
171.1145 2176 50
172.0842 5032 117
173.0947 17812 414
174.0705 364 8
174.0983 2052 47
175.0738 772 17
175.1108 2492 58
176.1145 464 10
177.0691 308 7
177.0906 1028 23
177.1044 312 7
178.076 1204 28
179.0839 3180 74
180.0923 1944 45
181.0641 860 20
181.0995 1960 45
182.0706 1748 40
182.1047 316 7
183.0796 3496 81
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//
