ACCESSION: MSBNK-Athens_Univ-AU239803
RECORD_TITLE: Prednisolone; 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 2398
CH$NAME: Prednisolone
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.1936740
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-24-8
CH$LINK: CHEBI
8378
CH$LINK: KEGG
C07369
CH$LINK: LIPIDMAPS
LMST02030179
CH$LINK: PUBCHEM
CID:5755
CH$LINK: INCHIKEY
OIGNJSKKLXVSLS-VWUMJDOOSA-N
CH$LINK: CHEMSPIDER
5552
CH$LINK: COMPTOX
DTXSID9021184
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.804 min
AC$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 361.2005
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-00dj-0970000000-768f3ba96d75e68bdf69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0529 C9H7+ 1 115.0542 -11.94
117.0688 C9H9+ 1 117.0699 -9.52
119.0841 C9H11+ 1 119.0855 -12.11
121.064 C8H9O+ 1 121.0648 -6.16
122.0673 C7[13]CH9O+ 1 122.0687 -11.69
123.0796 C8H11O+ 1 123.0804 -6.65
125.059 C7H9O2+ 1 125.0597 -5.75
127.0751 C7H11O2+ 1 127.0754 -1.97
128.0607 C10H8+ 1 128.0621 -10.75
129.0684 C10H9+ 1 129.0699 -11.77
130.0766 C10H10+ 1 130.0777 -8.13
131.0484 C9H7O+ 1 131.0491 -5.38
131.085 C10H11+ 1 131.0855 -4.03
132.056 C9H8O+ 1 132.057 -7.62
132.0912 C9[13]CH11+ 1 132.0894 13.52
133.0638 C9H9O+ 1 133.0648 -7.48
133.1004 C10H13+ 1 133.1012 -5.8
134.1039 C9[13]CH13+ 1 134.1051 -8.58
135.0795 C9H11O+ 1 135.0804 -7.3
135.1173 C10H15+ 1 135.1168 3.25
136.0833 C8[13]CH11O+ 1 136.0843 -7.87
137.0588 C8H9O2+ 1 137.0597 -6.51
137.0952 C9H13O+ 1 137.0961 -6.6
139.0741 C8H11O2+ 1 139.0754 -9.1
141.0697 C11H9+ 1 141.0699 -1.08
142.0763 C11H10+ 1 142.0777 -9.78
143.0841 C11H11+ 1 143.0855 -10.26
144.089 C10[13]CH11+ 1 144.0894 -2.82
145.0636 C10H9O+ 1 145.0648 -8.47
145.1005 C11H13+ 1 145.1012 -4.88
146.1035 C10[13]CH13+ 1 146.1051 -11.13
147.0793 C10H11O+ 1 147.0804 -7.69
147.1148 C11H15+ 1 147.1168 -13.66
148.0829 C9[13]CH11O+ 1 148.0843 -10.09
149.0951 C10H13O+ 1 149.0961 -6.35
151.0738 C9H11O2+ 1 151.0754 -10.23
151.1099 C10H15O+ 1 151.1117 -12.51
153.0911 C9H13O2+ 1 153.091 0.74
155.0849 C12H11+ 1 155.0855 -4.19
156.0906 C12H12+ 1 156.0934 -17.75
157.0638 C11H9O+ 1 157.0648 -6.04
157.0999 C12H13+ 1 157.1012 -8.41
158.0713 C11H10O+ 1 158.0726 -8.15
158.1053 C11[13]CH13+ 1 158.1051 1.16
159.0793 C11H11O+ 1 159.0804 -6.93
159.1156 C12H15+ 1 159.1168 -7.81
160.1196 C11[13]CH15+ 1 160.1207 -7.15
161.0948 C11H13O+ 1 161.0961 -8.18
161.131 C12H17+ 1 161.1325 -9.21
162.0982 C10[13]CH13O+ 1 162.1 -11.27
163.0747 C10H11O2+ 1 163.0754 -4.19
163.1105 C11H15O+ 1 163.1117 -7.46
164.0767 C9[13]CH11O2+ 1 164.0793 -15.9
165.0688 C13H9+ 1 165.0699 -6.22
165.0891 C10H13O2+ 1 165.091 -11.29
165.1257 C11H17O+ 1 165.1274 -10
167.0843 C13H11+ 1 167.0855 -7.63
168.0919 C13H12+ 1 168.0934 -8.67
169.0997 C13H13+ 1 169.1012 -8.96
170.0693 C12H10O+ 1 170.0726 -19.58
170.1051 C12[13]CH13+ 1 170.1051 0.38
171.0791 C12H11O+ 1 171.0804 -8.04
171.1154 C13H15+ 1 171.1168 -8.49
172.0841 C11[13]CH11O+ 1 172.0843 -1.31
173.0947 C12H13O+ 1 173.0961 -8.3
173.1299 C13H17+ 1 173.1325 -14.81
174.0981 C11[13]CH13O+ 1 174.1 -11.08
175.0745 C11H11O2+ 1 175.0754 -4.97
175.1109 C12H15O+ 1 175.1117 -4.62
176.1131 C11[13]CH15O+ 1 176.1156 -14.42
177.092 C11H13O2+ 1 177.091 5.63
177.1251 C12H17O+ 1 177.1274 -12.72
179.0838 C14H11+ 1 179.0855 -9.64
179.1059 C11H15O2+ 1 179.1067 -4.29
180.0918 C14H12+ 1 180.0934 -8.5
181.102 C14H13+ 1 181.1012 4.66
182.1046 C14H14+ 1 182.109 -24.42
183.079 C13H11O+ 1 183.0804 -7.73
183.1153 C14H15+ 1 183.1168 -8.16
184.0879 C13H12O+ 1 184.0883 -1.97
185.0954 C13H13O+ 1 185.0961 -3.47
185.1306 C14H17+ 1 185.1325 -9.87
186.0986 C12[13]CH13O+ 1 186.1 -7.36
187.0722 C12H11O2+ 1 187.0754 -16.68
187.1104 C13H15O+ 1 187.1117 -7.08
187.1471 C14H19+ 1 187.1481 -5.69
188.1147 C12[13]CH15O+ 1 188.1156 -5.22
189.0896 C12H13O2+ 1 189.091 -7.36
189.1256 C13H17O+ 1 189.1274 -9.3
191.0867 C15H11+ 2 191.0855 5.96
191.1056 C12H15O2+ 1 191.1067 -5.47
192.1104 C12H16O2+ 1 192.1145 -21.2
193.0973 C15H13+ 1 193.1012 -19.99
193.1212 C12H17O2+ 1 193.1223 -5.93
195.0787 C14H11O+ 1 195.0804 -8.78
195.1159 C15H15+ 1 195.1168 -4.76
196.0868 C14H12O+ 1 196.0883 -7.68
197.0946 C14H13O+ 1 197.0961 -7.45
197.1306 C15H17+ 1 197.1325 -9.35
198.1016 C13[13]CH13O+ 1 198.1 8.22
199.1106 C14H15O+ 1 199.1117 -5.63
199.1457 C15H19+ 1 199.1481 -11.97
200.1149 C13[13]CH15O+ 1 200.1156 -3.79
201.0921 C13H13O2+ 1 201.091 5.33
201.1269 C14H17O+ 1 201.1274 -2.65
203.1081 C13H15O2+ 1 203.1067 6.94
203.1436 C14H19O+ 1 203.143 2.92
205.0997 C16H13+ 1 205.1012 -7.39
205.1197 C13H17O2+ 1 205.1223 -12.52
206.1061 C16H14+ 1 206.109 -13.91
207.1165 C16H15+ 1 207.1168 -1.64
208.0858 C15H12O+ 1 208.0883 -12
208.1206 C16H16+ 1 208.1247 -19.71
209.0948 C15H13O+ 1 209.0961 -6.38
209.1312 C16H17+ 1 209.1325 -6.15
210.1008 C15H14O+ 1 210.1039 -14.65
210.1349 C15[13]CH17+ 1 210.1364 -7.08
211.1105 C15H15O+ 1 211.1117 -6.11
211.1452 C16H19+ 1 211.1481 -13.78
212.1174 C15H16O+ 1 212.1196 -10.35
213.0918 C14H13O2+ 1 213.091 3.86
213.1266 C15H17O+ 1 213.1274 -3.93
214.1306 C14[13]CH17O+ 1 214.1313 -3.24
215.1055 C14H15O2+ 1 215.1067 -5.22
215.1417 C15H19O+ 1 215.143 -6.35
217.1 C17H13+ 1 217.1012 -5.33
217.1221 C14H17O2+ 1 217.1223 -1.12
219.1165 C17H15+ 1 219.1168 -1.56
219.1355 C14H19O2+ 1 219.138 -11.34
220.1231 C17H16+ 1 220.1247 -7.09
221.0954 C16H13O+ 1 221.0961 -3.05
221.1302 C17H17+ 1 221.1325 -10.14
222.1021 C16H14O+ 1 222.1039 -8.24
222.1352 C16[13]CH17+ 1 222.1364 -5.53
223.111 C16H15O+ 1 223.1117 -3.29
223.1465 C17H19+ 1 223.1481 -7.09
224.1155 C15[13]CH15O+ 1 224.1156 -0.71
225.1265 C16H17O+ 1 225.1274 -4.17
225.1621 C17H21+ 1 225.1638 -7.33
226.132 C16H18O+ 1 226.1352 -14.01
227.1068 C15H15O2+ 1 227.1067 0.54
227.1412 C16H19O+ 1 227.143 -8.3
228.147 C16H20O+ 1 228.1509 -17.01
229.1597 C16H21O+ 1 229.1587 4.38
230.1085 C18H14+ 1 230.109 -2.01
231.1161 C18H15+ 1 231.1168 -3.17
231.1367 C15H19O2+ 1 231.138 -5.3
232.1257 C18H16+ 2 232.1247 4.61
233.0953 C17H13O+ 1 233.0961 -3.26
233.1308 C18H17+ 1 233.1325 -7.08
234.1015 C17H14O+ 1 234.1039 -10.2
234.1351 C18H18+ 1 234.1403 -22.33
235.1101 C17H15O+ 1 235.1117 -6.96
235.148 C18H19+ 1 235.1481 -0.69
236.116 C17H16O+ 1 236.1196 -14.92
237.0915 C16H13O2+ 1 237.091 1.99
237.1266 C17H17O+ 1 237.1274 -3.38
237.1637 C18H21+ 2 237.1638 -0.2
238.1319 C16[13]CH17O+ 1 238.1313 2.65
239.1075 C16H15O2+ 1 239.1067 3.37
239.1422 C17H19O+ 1 239.143 -3.63
240.1462 C16[13]CH19O+ 1 240.1469 -3.15
241.1574 C17H21O+ 1 241.1587 -5.49
242.1624 C16[13]CH21O+ 1 242.1626 -1
243.1151 C19H15+ 1 243.1168 -6.94
243.1366 C16H19O2+ 1 243.138 -5.51
243.1747 C17H23O+ 1 243.1743 1.36
245.0959 C18H13O+ 1 245.0961 -0.75
246.1034 C18H14O+ 1 246.1039 -2.02
247.1127 C18H15O+ 1 247.1117 3.9
247.1471 C19H19+ 1 247.1481 -4.17
248.1167 C18H16O+ 1 248.1196 -11.4
249.1263 C18H17O+ 1 249.1274 -4.39
249.1633 C19H21+ 1 249.1638 -1.74
250.1323 C18H18O+ 1 250.1352 -11.68
250.1665 C18[13]CH21+ 1 250.1677 -4.56
251.107 C17H15O2+ 1 251.1067 1.33
251.1415 C18H19O+ 1 251.143 -6.16
251.1781 C19H23+ 1 251.1794 -5.31
252.1135 C17H16O2+ 1 252.1145 -4.02
252.1465 C17[13]CH19O+ 1 252.1469 -1.63
253.1199 C17H17O2+ 1 253.1223 -9.45
253.1573 C18H21O+ 1 253.1587 -5.38
255.1365 C17H19O2+ 1 255.138 -5.74
255.1703 C18H23O+ 1 255.1743 -15.79
259.1117 C19H15O+ 1 259.1117 -0.17
260.1174 C19H16O+ 1 260.1196 -8.22
261.1273 C19H17O+ 1 261.1274 -0.53
261.1601 C20H21+ 1 261.1638 -14.2
262.1333 C19H18O+ 1 262.1352 -7.39
262.1711 C20H22+ 2 262.1716 -2.06
263.1432 C19H19O+ 1 263.143 0.64
263.178 C20H23+ 1 263.1794 -5.59
264.1481 C19H20O+ 1 264.1509 -10.35
265.1582 C19H21O+ 1 265.1587 -1.77
266.1648 C19H22O+ 1 266.1665 -6.58
267.1348 C18H19O2+ 1 267.138 -11.97
267.1725 C19H23O+ 1 267.1743 -6.74
268.1794 C18[13]CH23O+ 1 268.1782 4.42
269.1542 C18H21O2+ 1 269.1536 2.08
269.1894 C19H25O+ 1 269.19 -2.27
270.1916 C18[13]CH25O+ 1 270.1939 -8.62
271.1465 C21H19+ 1 271.1481 -5.98
271.1688 C18H23O2+ 1 271.1693 -1.83
274.1348 C20H18O+ 1 274.1352 -1.57
275.1386 C19[13]CH18O+ 1 275.1391 -2.05
276.1466 C20H20O+ 1 276.1509 -15.54
277.1582 C20H21O+ 1 277.1587 -1.94
278.1601 C20H22O+ 1 278.1665 -23.19
279.137 C19H19O2+ 1 279.138 -3.3
279.1728 C20H23O+ 1 279.1743 -5.65
280.1765 C19[13]CH23O+ 1 280.1782 -6.4
281.1524 C19H21O2+ 1 281.1536 -4.37
281.1896 C20H25O+ 1 281.19 -1.28
282.1617 C18[13]CH21O2+ 1 282.1575 14.98
283.1694 C19H23O2+ 1 283.1693 0.45
285.1845 C19H25O2+ 1 285.1849 -1.57
286.1902 C19H26O2+ 1 286.1927 -8.89
287.1975 C19H27O2+ 1 287.2006 -10.74
289.1581 C21H21O+ 1 289.1587 -2.13
290.1616 C20[13]CH21O+ 1 290.1626 -3.58
291.1734 C21H23O+ 1 291.1743 -3.1
292.1465 C20H20O2+ 1 292.1458 2.38
294.1612 C20H22O2+ 1 294.1614 -0.82
295.1679 C20H23O2+ 1 295.1693 -4.56
296.1725 C19[13]CH23O2+ 1 296.1732 -2.27
297.1459 C19H21O3+ 1 297.1485 -8.85
297.1831 C20H25O2+ 1 297.1849 -5.99
298.1861 C19[13]CH25O2+ 1 298.1888 -9.03
299.165 C19H23O3+ 1 299.1642 2.83
299.2006 C20H27O2+ 1 299.2006 0.19
307.1696 C21H23O2+ 1 307.1693 1.06
308.1712 C20[13]CH23O2+ 1 308.1732 -6.37
309.184 C21H25O2+ 1 309.1849 -2.87
310.187 C20[13]CH25O2+ 1 310.1888 -5.78
313.1775 C20H25O3+ 1 313.1798 -7.4
315.1971 C20H27O3+ 1 315.1955 5.26
325.1808 C21H25O3+ 1 325.1798 3.04
327.1931 C21H27O3+ 1 327.1955 -7.34
328.1998 C20[13]CH27O3+ 1 328.1994 1.39
343.1893 C21H27O4+ 1 343.1904 -3.29
344.1944 C21H28O4+ 1 344.1982 -10.94
345.2051 C21H29O4+ 1 345.206 -2.8
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
115.0529 804 17
117.0688 828 18
119.0841 2460 54
121.064 19388 431
122.0673 1336 29
123.0796 2304 51
125.059 676 15
127.0751 316 7
128.0607 1364 30
129.0684 1932 42
130.0766 544 12
131.0484 416 9
131.085 3492 77
132.056 1092 24
132.0912 360 8
133.0638 2164 48
133.1004 3216 71
134.1039 444 9
135.0795 8276 184
135.1173 576 12
136.0833 720 16
137.0588 604 13
137.0952 1420 31
139.0741 944 20
141.0697 904 20
142.0763 432 9
143.0841 3324 73
144.089 516 11
145.0636 2924 65
145.1005 4676 103
146.1035 888 19
147.0793 44932 999
147.1148 3092 68
148.0829 4284 95
149.0951 1732 38
151.0738 956 21
151.1099 740 16
153.0911 616 13
155.0849 1620 36
156.0906 528 11
157.0638 524 11
157.0999 3464 77
158.0713 1248 27
158.1053 636 14
159.0793 5536 123
159.1156 3224 71
160.1196 380 8
161.0948 5124 113
161.131 652 14
162.0982 620 13
163.0747 2400 53
163.1105 2944 65
164.0767 316 7
165.0688 456 10
165.0891 1288 28
165.1257 388 8
167.0843 1000 22
168.0919 372 8
169.0997 2272 50
170.0693 384 8
170.1051 360 8
171.0791 23860 530
171.1154 2568 57
172.0841 3260 72
173.0947 24920 554
173.1299 1328 29
174.0981 2984 66
175.0745 484 10
175.1109 3224 71
176.1131 304 6
177.092 432 9
177.1251 1012 22
179.0838 524 11
179.1059 412 9
180.0918 424 9
181.102 1340 29
182.1046 556 12
183.079 936 20
183.1153 1628 36
184.0879 484 10
185.0954 6368 141
185.1306 1584 35
186.0986 1244 27
187.0722 300 6
187.1104 5832 129
187.1471 356 7
188.1147 524 11
189.0896 696 15
189.1256 1728 38
191.0867 324 7
191.1056 776 17
192.1104 388 8
193.0973 888 19
193.1212 484 10
195.0787 1228 27
195.1159 1828 40
196.0868 848 18
197.0946 3964 88
197.1306 1296 28
198.1016 792 17
199.1106 5944 132
199.1457 808 17
200.1149 856 19
201.0921 576 12
201.1269 956 21
203.1081 540 12
203.1436 376 8
205.0997 940 20
205.1197 952 21
206.1061 380 8
207.1165 1432 31
208.0858 1376 30
208.1206 676 15
209.0948 3048 67
209.1312 1752 38
210.1008 1452 32
210.1349 376 8
211.1105 5520 122
211.1452 656 14
212.1174 1760 39
213.0918 680 15
213.1266 3176 70
214.1306 552 12
215.1055 656 14
215.1417 808 17
217.1 376 8
217.1221 440 9
219.1165 736 16
219.1355 412 9
220.1231 372 8
221.0954 1832 40
221.1302 1576 35
222.1021 1708 37
222.1352 352 7
223.111 12068 268
223.1465 1596 35
224.1155 2868 63
225.1265 6096 135
225.1621 904 20
226.132 2128 47
227.1068 324 7
227.1412 2432 54
228.147 780 17
229.1597 420 9
230.1085 352 7
231.1161 380 8
231.1367 372 8
232.1257 308 6
233.0953 344 7
233.1308 412 9
234.1015 1008 22
234.1351 420 9
235.1101 1584 35
235.148 876 19
236.116 820 18
237.0915 364 8
237.1266 7076 157
237.1637 380 8
238.1319 1992 44
239.1075 700 15
239.1422 9588 213
240.1462 2220 49
241.1574 4308 95
242.1624 940 20
243.1151 372 8
243.1366 404 8
243.1747 1064 23
245.0959 464 10
246.1034 480 10
247.1127 1824 40
247.1471 660 14
248.1167 1228 27
249.1263 4500 100
249.1633 2364 52
250.1323 1532 34
250.1665 420 9
251.107 444 9
251.1415 6172 137
251.1781 1016 22
252.1135 324 7
252.1465 1456 32
253.1199 608 13
253.1573 1680 37
255.1365 436 9
255.1703 400 8
259.1117 716 15
260.1174 1612 35
261.1273 1644 36
261.1601 308 6
262.1333 1036 23
262.1711 308 6
263.1432 3692 82
263.178 472 10
264.1481 2428 53
265.1582 7696 171
266.1648 11988 266
267.1348 644 14
267.1725 7804 173
268.1794 2560 56
269.1542 700 15
269.1894 4100 91
270.1916 604 13
271.1465 316 7
271.1688 332 7
274.1348 2384 53
275.1386 760 16
276.1466 840 18
277.1582 2832 62
278.1601 1064 23
279.137 752 16
279.1728 3904 86
280.1765 1188 26
281.1524 948 21
281.1896 1260 28
282.1617 304 6
283.1694 536 11
285.1845 1580 35
286.1902 612 13
287.1975 560 12
289.1581 5128 114
290.1616 1260 28
291.1734 1524 33
292.1465 404 8
294.1612 920 20
295.1679 1548 34
296.1725 508 11
297.1459 516 11
297.1831 2456 54
298.1861 300 6
299.165 408 9
299.2006 544 12
307.1696 3752 83
308.1712 812 18
309.184 4136 91
310.187 688 15
313.1775 328 7
315.1971 688 15
325.1808 1540 34
327.1931 3500 77
328.1998 688 15
343.1893 2040 45
344.1944 992 22
345.2051 820 18
//
