ACCESSION: MSBNK-Athens_Univ-AU283204
RECORD_TITLE: Betamethasone dipropionate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.334 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$FOCUSED_ION: BASE_PEAK 505.2594
MS$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: splash10-004i-0691000000-87e65c152654f5d5d5ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 2 115.0542 -6.49
117.0701 C9H9+ 2 117.0699 1.9
119.0846 C9H11+ 2 119.0855 -7.57
120.0885 C8[13]CH11+ 1 120.0894 -8.09
121.064 C8H9O+ 2 121.0648 -6.52
121.1006 C9H13+ 2 121.1012 -4.52
122.0677 C7[13]CH9O+ 1 122.0687 -8.37
123.0794 C8H11O+ 2 123.0804 -8.86
123.1157 C9H15+ 2 123.1168 -9.04
124.0825 C7[13]CH11O+ 1 124.0843 -15.1
125.0587 C7H9O2+ 2 125.0597 -7.7
125.0957 C8H13O+ 2 125.0961 -2.84
128.0615 C10H8+ 2 128.0621 -4.28
129.0678 C10H9+ 2 129.0699 -15.78
131.0477 C9H7O+ 2 131.0491 -10.89
131.0848 C10H11+ 2 131.0855 -5.38
132.0561 C9H8O+ 2 132.057 -6.56
133.0634 C9H9O+ 2 133.0648 -10.57
133.1005 C10H13+ 2 133.1012 -5.3
134.1034 C9[13]CH13+ 1 134.1051 -12.89
135.0797 C9H11O+ 2 135.0804 -5.59
136.0831 C8[13]CH11O+ 1 136.0843 -9.25
137.0947 C9H13O+ 2 137.0961 -9.92
138.0985 C8[13]CH13O+ 1 138.1 -10.85
139.1128 C6H16FO2+ 2 139.1129 -0.93
141.0692 C11H9+ 2 141.0699 -5.08
142.0766 C11H10+ 2 142.0777 -7.81
143.0841 C11H11+ 2 143.0855 -9.7
144.0564 C10H8O+ 2 144.057 -3.8
144.0881 C10[13]CH11+ 1 144.0894 -8.92
145.0636 C10H9O+ 2 145.0648 -8.53
145.1007 C11H13+ 2 145.1012 -3.45
146.1042 C10[13]CH13+ 1 146.1051 -6.09
147.0796 C10H11O+ 2 147.0804 -5.95
148.0827 C9[13]CH11O+ 1 148.0843 -11.37
149.095 C10H13O+ 2 149.0961 -7.62
150.0988 C9[13]CH13O+ 1 150.1 -7.99
151.074 C9H11O2+ 2 151.0754 -8.71
151.1104 C10H15O+ 2 151.1117 -8.96
153.09 C9H13O2+ 2 153.091 -6.73
154.0933 C8[13]CH13O2+ 1 154.0949 -10.32
155.0592 CH12FO7+ 1 155.0562 19.48
155.0843 C12H11+ 2 155.0855 -8.23
156.0566 C11H8O+ 2 156.057 -2.62
156.0912 C12H12+ 2 156.0934 -13.83
157.0659 C8H10FO2+ 2 157.0659 -0.21
157.1 C12H13+ 2 157.1012 -7.24
158.072 C11H10O+ 2 158.0726 -4.18
158.104 C11[13]CH13+ 1 158.1051 -6.86
159.0793 C11H11O+ 2 159.0804 -7.34
159.1154 C12H15+ 2 159.1168 -9.08
160.0829 C10[13]CH11O+ 1 160.0843 -9.29
161.0584 C10H9O2+ 2 161.0597 -7.84
161.0951 C11H13O+ 2 161.0961 -6.41
162.0989 C10[13]CH13O+ 1 162.1 -6.65
163.0743 C10H11O2+ 2 163.0754 -6.61
163.1104 C11H15O+ 2 163.1117 -8.43
164.0794 C10H12O2+ 1 164.0832 -23.19
165.0696 C13H9+ 2 165.0699 -1.86
165.0895 C10H13O2+ 2 165.091 -9.12
166.0926 C9[13]CH13O2+ 1 166.0949 -13.74
167.086 C13H11+ 2 167.0855 2.56
167.1053 C10H15O2+ 2 167.1067 -8.34
168.109 C9[13]CH15O2+ 1 168.1106 -9.49
169.0635 C12H9O+ 2 169.0648 -7.62
169.1004 C13H13+ 2 169.1012 -4.34
170.0707 C12H10O+ 2 170.0726 -11.33
170.11 C10H15FO+ 2 170.1101 -0.84
171.0795 C12H11O+ 2 171.0804 -5.28
171.116 C13H15+ 2 171.1168 -4.75
172.0829 C11[13]CH11O+ 1 172.0843 -8.27
173.0949 C12H13O+ 2 173.0961 -6.81
174.0985 C11[13]CH13O+ 1 174.1 -8.6
175.0758 C11H11O2+ 2 175.0754 2.39
175.0893 C12H12F+ 1 175.0918 -14.12
175.1097 C12H15O+ 2 175.1117 -11.37
176.1155 C12H16O+ 1 176.1196 -23.12
177.0903 C11H13O2+ 2 177.091 -4.23
177.1264 C12H17O+ 2 177.1274 -5.61
178.0764 C14H10+ 2 178.0777 -7.19
179.085 C14H11+ 2 179.0855 -3.18
179.1068 C11H15O2+ 2 179.1067 0.94
180.0908 C14H12+ 2 180.0934 -13.91
181.0627 C13H9O+ 2 181.0648 -11.35
181.1005 C14H13+ 2 181.1012 -3.78
182.0715 C13H10O+ 2 182.0726 -6.17
182.1073 C14H14+ 2 182.109 -9.42
183.0796 C13H11O+ 2 183.0804 -4.74
183.1156 C14H15+ 2 183.1168 -6.76
184.0843 C13H12O+ 1 184.0883 -21.62
185.0953 C13H13O+ 2 185.0961 -4.46
186.064 C12H10O2+ 1 186.0675 -18.89
186.0991 C12[13]CH13O+ 1 186.1 -4.81
187.0744 C12H11O2+ 2 187.0754 -4.86
187.1111 C13H15O+ 2 187.1117 -3.64
188.0777 C11[13]CH11O2+ 1 188.0793 -8.48
188.1151 C12[13]CH15O+ 1 188.1156 -3.16
189.0744 C8H13O5+ 4 189.0757 -7
189.0896 C12H13O2+ 2 189.091 -7.32
189.1278 C13H17O+ 2 189.1274 1.98
190.0744 C15H10+ 2 190.0777 -17.44
191.0856 C15H11+ 2 191.0855 0.37
191.1044 C12H15O2+ 2 191.1067 -11.8
192.0911 C15H12+ 2 192.0934 -11.47
193.1005 C15H13+ 2 193.1012 -3.38
194.0707 C14H10O+ 2 194.0726 -10.09
194.104 C14[13]CH13+ 1 194.1051 -5.42
195.0793 C14H11O+ 2 195.0804 -5.63
195.1013 C11H15O3+ 2 195.1016 -1.43
195.1157 C15H15+ 2 195.1168 -5.89
196.0857 C14H12O+ 2 196.0883 -13.34
197.0944 C14H13O+ 2 197.0961 -8.47
198.1004 C13[13]CH13O+ 1 198.1 2.09
199.0738 C13H11O2+ 2 199.0754 -7.95
199.1105 C14H15O+ 2 199.1117 -6.25
200.077 C12[13]CH11O2+ 1 200.0793 -11.06
200.116 C13[13]CH15O+ 1 200.1156 1.79
201.0906 C13H13O2+ 2 201.091 -2.13
201.126 C14H17O+ 2 201.1274 -7.05
203.0747 C9H12FO4+ 2 203.0714 16.4
203.0853 C16H11+ 2 203.0855 -1.29
203.1058 C13H15O2+ 2 203.1067 -4.38
204.093 C16H12+ 2 204.0934 -1.56
204.1081 C12[13]CH15O2+ 1 204.1106 -12.18
205.1 C16H13+ 2 205.1012 -5.83
206.0715 C15H10O+ 2 206.0726 -5.29
206.1064 C16H14+ 2 206.109 -12.65
207.0785 C15H11O+ 2 207.0804 -9.16
207.1159 C16H15+ 2 207.1168 -4.62
208.0874 C15H12O+ 2 208.0883 -4.29
208.1197 C16H16+ 1 208.1247 -23.74
209.0956 C15H13O+ 2 209.0961 -2.36
209.1286 C16H17+ 2 209.1325 -18.7
210.103 C14[13]CH13O+ 1 210.1 14.18
211.0748 C14H11O2+ 2 211.0754 -2.63
211.1107 C15H15O+ 2 211.1117 -4.85
212.1158 C14[13]CH15O+ 1 212.1156 0.69
213.0896 C14H13O2+ 2 213.091 -6.6
213.1261 C15H17O+ 2 213.1274 -5.91
214.0945 C13[13]CH13O2+ 1 214.0949 -1.96
214.1296 C14[13]CH17O+ 1 214.1313 -7.71
215.0826 C17H11+ 2 215.0855 -13.52
215.1047 C14H15O2+ 2 215.1067 -9.19
216.0946 C14H13FO+ 3 216.0945 0.61
216.1096 C13[13]CH15O2+ 1 216.1106 -4.33
217.0995 C17H13+ 2 217.1012 -7.85
217.1185 C14H17O2+ 2 217.1223 -17.4
218.1078 C17H14+ 2 218.109 -5.67
219.0809 C16H11O+ 3 219.0804 2.12
219.115 C17H15+ 2 219.1168 -8.14
220.087 C16H12O+ 2 220.0883 -5.64
220.122 C17H16+ 2 220.1247 -12.07
221.0955 C16H13O+ 2 221.0961 -2.88
221.1309 C17H17+ 2 221.1325 -7.25
222.1008 C16H14O+ 2 222.1039 -14
223.1108 C16H15O+ 2 223.1117 -4.31
224.1159 C15[13]CH15O+ 1 224.1156 1.25
225.091 C15H13O2+ 2 225.091 -0.23
225.126 C13H18FO2+ 2 225.1285 -11.45
226.0955 C15H14O2+ 2 226.0988 -14.75
226.1331 C12[13]CH18FO2+ 1 226.1324 3.1
227.1056 C15H15O2+ 2 227.1067 -4.48
227.1412 C16H19O+ 2 227.143 -8.16
228.0932 C18H12+ 2 228.0934 -0.8
229.0841 C14H13O3+ 2 229.0859 -8.12
229.0994 C18H13+ 2 229.1012 -7.7
229.1204 C15H17O2+ 2 229.1223 -8.38
230.108 C18H14+ 2 230.109 -4.23
231.0795 C17H11O+ 2 231.0804 -4.28
231.0853 C14H12FO2+ 4 231.0816 15.98
231.1155 C18H15+ 2 231.1168 -5.73
232.0862 C17H12O+ 2 232.0883 -8.74
232.1232 C18H16+ 2 232.1247 -6.25
233.0945 C17H13O+ 2 233.0961 -6.87
233.1324 C18H17+ 2 233.1325 -0.16
234.1032 C17H14O+ 2 234.1039 -2.98
234.1376 C18H18+ 2 234.1403 -11.5
235.1106 C17H15O+ 2 235.1117 -5.06
235.1465 C18H19+ 2 235.1481 -6.87
236.1162 C17H16O+ 2 236.1196 -14.28
236.1523 C18H20+ 2 236.156 -15.6
237.0884 C16H13O2+ 2 237.091 -11.2
237.1267 C17H17O+ 2 237.1274 -2.89
237.1634 C18H21+ 2 237.1638 -1.4
238.0945 C16H14O2+ 2 238.0988 -18.28
238.1313 C16[13]CH17O+ 1 238.1313 0.09
239.1063 C16H15O2+ 2 239.1067 -1.39
239.1414 C17H19O+ 2 239.143 -6.79
240.1094 C15[13]CH15O2+ 1 240.1106 -4.65
240.1473 C16[13]CH19O+ 1 240.1469 1.46
241.0976 C19H13+ 2 241.1012 -14.69
241.1213 C16H17O2+ 2 241.1223 -4.3
241.1571 C17H21O+ 2 241.1587 -6.52
242.1064 C19H14+ 2 242.109 -10.61
242.1245 C15[13]CH17O2+ 1 242.1262 -7.05
243.1167 C19H15+ 3 243.1168 -0.44
244.1235 C19H16+ 2 244.1247 -4.73
245.0959 C18H13O+ 3 245.0961 -0.89
245.1323 C19H17+ 3 245.1325 -0.85
246.1021 C18H14O+ 2 246.1039 -7.34
246.1367 C19H18+ 2 246.1403 -14.81
247.1103 C18H15O+ 2 247.1117 -5.83
247.1491 C16H20FO+ 4 247.1493 -0.64
248.1186 C18H16O+ 2 248.1196 -3.76
248.1536 C19H20+ 2 248.156 -9.43
249.1269 C15H18FO2+ 2 249.1285 -6.69
249.1629 C19H21+ 2 249.1638 -3.72
250.0995 C14H15FO3+ 3 250.1 -2.02
250.133 C14[13]CH18FO2+ 1 250.1324 2.22
250.1692 C18[13]CH21+ 1 250.1677 6.21
251.1064 C17H15O2+ 3 251.1067 -1.09
251.1425 C18H19O+ 2 251.143 -2.3
251.1776 C19H23+ 2 251.1794 -7.32
252.1084 C16[13]CH15O2+ 1 252.1106 -8.58
252.1456 C17[13]CH19O+ 1 252.1469 -5.38
253.0998 C20H13+ 2 253.1012 -5.6
253.1207 C17H17O2+ 2 253.1223 -6.29
253.1586 C18H21O+ 3 253.1587 -0.56
254.1251 C16[13]CH17O2+ 1 254.1262 -4.42
254.1612 C17[13]CH21O+ 1 254.1626 -5.42
255.1171 C20H15+ 3 255.1168 1
255.1374 C17H19O2+ 2 255.138 -2.36
257.0963 C19H13O+ 3 257.0961 0.76
257.1325 C20H17+ 3 257.1325 0
258.1039 C19H14O+ 3 258.1039 0.12
258.1399 C20H18+ 3 258.1403 -1.69
259.1112 C19H15O+ 3 259.1117 -1.91
259.1465 C20H19+ 2 259.1481 -6.11
260.1188 C19H16O+ 2 260.1196 -2.84
260.1527 C19[13]CH19+ 1 260.152 2.73
261.1265 C19H17O+ 2 261.1274 -3.22
261.1618 C20H21+ 2 261.1638 -7.53
262.0999 C15H15FO3+ 3 262.1 -0.45
262.1338 C19H18O+ 2 262.1352 -5.32
262.1683 C20H22+ 2 262.1716 -12.66
263.106 C18H15O2+ 3 263.1067 -2.47
263.1425 C19H19O+ 3 263.143 -2.02
264.1126 C18H16O2+ 2 264.1145 -7.28
264.1477 C19H20O+ 2 264.1509 -11.82
265.1214 C18H17O2+ 2 265.1223 -3.39
265.1566 C18[13]CH20O+ 1 265.1548 6.9
266.164 C19H22O+ 2 266.1665 -9.61
267.102 C17H15O3+ 2 267.1016 1.48
267.1367 C18H19O2+ 2 267.138 -4.77
267.1732 C19H23O+ 2 267.1743 -4.18
268.1216 C21H16+ 2 268.1247 -11.48
268.1418 C18H20O2+ 2 268.1458 -14.84
268.1786 C18[13]CH23O+ 1 268.1782 1.46
269.1317 C21H17+ 3 269.1325 -2.86
271.1102 C20H15O+ 2 271.1117 -5.56
271.1448 C21H19+ 2 271.1481 -12.45
272.1191 C20H16O+ 3 272.1196 -1.6
273.1254 C20H17O+ 2 273.1274 -7.42
273.1628 C21H21+ 2 273.1638 -3.6
274.1345 C20H18O+ 3 274.1352 -2.67
274.1668 C20[13]CH21+ 1 274.1677 -3.27
275.1069 C19H15O2+ 3 275.1067 1.04
275.1424 C20H19O+ 3 275.143 -2.34
276.1126 C19H16O2+ 2 276.1145 -6.66
276.1502 C20H20O+ 3 276.1509 -2.47
277.1217 C19H17O2+ 3 277.1223 -2.31
277.1579 C20H21O+ 3 277.1587 -2.81
278.1263 C19H18O2+ 2 278.1301 -13.7
278.1651 C20H22O+ 2 278.1665 -5.11
279.1738 C20H23O+ 3 279.1743 -1.77
280.1775 C19[13]CH23O+ 1 280.1782 -2.74
281.1535 C19H21O2+ 3 281.1536 -0.26
281.1851 C18[13]C2H23O+ 1 281.1816 12.36
282.1582 C18[13]CH21O2+ 1 282.1575 2.27
283.1473 C19H20FO+ 3 283.1493 -7.05
283.1688 C19H23O2+ 3 283.1693 -1.54
284.1541 C18[13]CH20FO+ 1 284.1532 3.36
285.1261 C21H17O+ 2 285.1274 -4.5
286.1342 C21H18O+ 3 286.1352 -3.71
287.1393 C20[13]CH18O+ 1 287.1391 0.77
288.1196 C13H20O7+ 3 288.1204 -2.5
288.1488 C21H20O+ 2 288.1509 -7.11
289.1214 C20H17O2+ 3 289.1223 -3.17
289.1584 C21H21O+ 3 289.1587 -1.07
290.1299 C20H18O2+ 3 290.1301 -0.72
290.163 C20[13]CH21O+ 1 290.1626 1.26
291.1364 C20H19O2+ 2 291.138 -5.31
291.1738 C21H23O+ 3 291.1743 -1.86
292.14 C19[13]CH19O2+ 1 292.1419 -6.3
292.1772 C20[13]CH23O+ 1 292.1782 -3.48
293.1526 C20H21O2+ 3 293.1536 -3.41
293.1799 C19[13]C2H23O+ 1 293.1816 -5.9
294.1565 C20H22O2+ 2 294.1614 -16.83
295.1349 C16H20FO4+ 2 295.134 2.88
295.1687 C20H23O2+ 3 295.1693 -1.81
296.1367 C19H20O3+ 2 296.1407 -13.65
296.1744 C20H24O2+ 2 296.1771 -8.99
297.1819 C17H26FO3+ 2 297.186 -13.81
298.1914 C16[13]CH26FO3+ 1 298.19 4.76
301.1586 C22H21O+ 4 301.1587 -0.46
302.1618 C21[13]CH21O+ 1 302.1626 -2.58
303.137 C21H19O2+ 3 303.138 -3.24
303.1647 C20[13]C2H21O+ 1 303.1659 -4.24
304.1464 C18H21FO3+ 3 304.1469 -1.78
305.1512 C21H21O2+ 2 305.1536 -7.86
306.1616 C21H22O2+ 3 306.1614 0.66
307.1684 C21H23O2+ 3 307.1693 -2.71
308.1726 C21H24O2+ 2 308.1771 -14.39
309.1456 C20H21O3+ 2 309.1485 -9.42
309.1845 C21H25O2+ 3 309.1849 -1.38
310.1876 C20[13]CH25O2+ 1 310.1888 -3.87
311.164 C20H23O3+ 2 311.1642 -0.44
312.1688 C19[13]CH23O3+ 1 312.1681 2.25
313.169 C13H26FO7+ 2 313.1657 10.46
317.1552 C19H22FO3+ 3 317.1547 1.52
319.1693 C22H23O2+ 3 319.1693 0.04
320.1721 C21[13]CH23O2+ 1 320.1732 -3.19
321.1516 C18H22FO4+ 2 321.1497 6.17
321.1755 C20[13]C2H23O2+ 1 321.1765 -3.25
325.1797 C21H25O3+ 2 325.1798 -0.23
327.1931 C21H27O3+ 2 327.1955 -7.14
328.2033 C21H28O3+ 2 328.2033 0.14
337.1799 C22H25O3+ 2 337.1798 0.17
338.1822 C21[13]CH25O3+ 1 338.1837 -4.63
339.1799 C18H27O6+ 4 339.1802 -0.98
345.1926 C17H29O7+ 3 345.1908 5.38
351.1616 C19H24FO5+ 3 351.1602 3.82
355.1885 C22H27O4+ 3 355.1904 -5.24
356.193 C21[13]CH27O4+ 1 356.1943 -3.61
357.1873 C22H26FO3+ 3 357.186 3.59
375.1978 C25H27O3+ 2 375.1955 6.21
376.2011 C24[13]CH27O3+ 1 376.1994 4.56
393.2098 C22H30FO5+ 2 393.2072 6.78
394.2139 C21[13]CH30FO5+ 1 394.2111 7.25
PK$NUM_PEAK: 329
PK$PEAK: m/z int. rel.int.
115.0535 1272 18
117.0701 880 12
119.0846 4996 71
120.0885 476 6
121.064 8624 123
121.1006 3168 45
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//
