ACCESSION: MSBNK-Athens_Univ-AU239804
RECORD_TITLE: Prednisolone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.771 min
AC$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 361.2007
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$SPLASH: splash10-00dj-0940000000-b202fb01fd37cffd45dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.77
117.0694 C9H9+ 1 117.0699 -4.07
119.0849 C9H11+ 1 119.0855 -5.48
120.0894 C8[13]CH11+ 1 120.0894 -0.43
121.0642 C8H9O+ 1 121.0648 -4.74
122.0674 C7[13]CH9O+ 1 122.0687 -10.76
123.0789 C8H11O+ 1 123.0804 -12.78
125.0571 C7H9O2+ 1 125.0597 -20.47
128.0615 C10H8+ 1 128.0621 -4.06
129.068 C10H9+ 1 129.0699 -14.16
130.0764 C10H10+ 1 130.0777 -9.71
131.049 C9H7O+ 1 131.0491 -0.74
131.0845 C10H11+ 1 131.0855 -7.82
132.0558 C9H8O+ 1 132.057 -8.96
132.0889 C9[13]CH11+ 1 132.0894 -4.13
133.0632 C9H9O+ 1 133.0648 -12.01
133.0998 C10H13+ 1 133.1012 -10.05
135.0793 C9H11O+ 1 135.0804 -8.26
135.1147 C10H15+ 1 135.1168 -16.05
136.0816 C8[13]CH11O+ 1 136.0843 -20.35
137.0578 C8H9O2+ 1 137.0597 -13.59
137.0942 C9H13O+ 1 137.0961 -14.03
139.0753 C8H11O2+ 1 139.0754 -0.08
141.0691 C11H9+ 1 141.0699 -5.39
142.076 C11H10+ 1 142.0777 -12.05
143.0844 C11H11+ 1 143.0855 -7.86
144.056 C10H8O+ 1 144.057 -6.36
144.091 C10[13]CH11+ 1 144.0894 11.07
145.0635 C10H9O+ 1 145.0648 -9
145.0998 C11H13+ 1 145.1012 -9.23
146.0701 C10H10O+ 1 146.0726 -17.47
146.1027 C10[13]CH13+ 1 146.1051 -16.49
147.0793 C10H11O+ 1 147.0804 -7.99
147.1153 C11H15+ 1 147.1168 -10.54
148.0827 C9[13]CH11O+ 1 148.0843 -11.31
149.0949 C10H13O+ 1 149.0961 -8.28
151.0728 C9H11O2+ 1 151.0754 -17.17
153.0688 C12H9+ 1 153.0699 -6.77
154.0766 C12H10+ 1 154.0777 -6.9
155.0839 C12H11+ 1 155.0855 -10.23
156.0904 C12H12+ 1 156.0934 -19.09
157.0649 C11H9O+ 1 157.0648 0.61
157.1003 C12H13+ 1 157.1012 -5.65
158.071 C11H10O+ 1 158.0726 -10.49
158.1049 C11[13]CH13+ 1 158.1051 -1.26
159.079 C11H11O+ 1 159.0804 -8.85
159.116 C12H15+ 1 159.1168 -5.15
160.0844 C10[13]CH11O+ 1 160.0843 0.19
160.1201 C11[13]CH15+ 1 160.1207 -4.12
161.0946 C11H13O+ 1 161.0961 -9.25
161.1334 C12H17+ 1 161.1325 5.92
162.099 C10[13]CH13O+ 1 162.1 -6.17
163.0738 C10H11O2+ 1 163.0754 -9.76
163.1102 C11H15O+ 1 163.1117 -9.35
165.0689 C13H9+ 1 165.0699 -5.94
165.0907 C10H13O2+ 1 165.091 -2.08
166.0775 C13H10+ 1 166.0777 -1.37
167.0834 C13H11+ 1 167.0855 -12.57
168.0918 C13H12+ 1 168.0934 -9.47
169.0634 C12H9O+ 1 169.0648 -7.95
169.0999 C13H13+ 1 169.1012 -7.51
170.0701 C12H10O+ 1 170.0726 -14.66
171.0792 C12H11O+ 1 171.0804 -7.01
171.1161 C13H15+ 1 171.1168 -4.17
172.0839 C11[13]CH11O+ 1 172.0843 -2.76
172.1211 C13H16+ 1 172.1247 -20.86
173.0949 C12H13O+ 1 173.0961 -6.73
174.0981 C11[13]CH13O+ 1 174.1 -10.91
175.111 C12H15O+ 1 175.1117 -4.07
176.12 C12H16O+ 1 176.1196 2.34
177.0905 C11H13O2+ 1 177.091 -2.76
177.126 C12H17O+ 1 177.1274 -7.66
178.0784 C14H10+ 1 178.0777 4.12
179.0837 C14H11+ 1 179.0855 -10.24
180.0906 C14H12+ 1 180.0934 -15.54
181.0633 C13H9O+ 1 181.0648 -8.09
181.1007 C14H13+ 1 181.1012 -2.7
182.0718 C13H10O+ 1 182.0726 -4.55
182.1039 C13[13]CH13+ 1 182.1051 -6.65
182.1111 C14H14+ 2 182.109 11.47
183.078 C13H11O+ 1 183.0804 -13.51
183.1155 C14H15+ 1 183.1168 -7.43
184.0866 C13H12O+ 1 184.0883 -9.13
185.0943 C13H13O+ 1 185.0961 -9.93
185.133 C14H17+ 1 185.1325 2.7
186.1015 C13H14O+ 1 186.1039 -12.95
187.0735 C12H11O2+ 1 187.0754 -9.78
187.1111 C13H15O+ 1 187.1117 -3.39
188.1135 C12[13]CH15O+ 1 188.1156 -11.48
189.0894 C12H13O2+ 1 189.091 -8.24
189.1269 C13H17O+ 1 189.1274 -2.43
190.0759 C15H10+ 1 190.0777 -9.29
191.0844 C15H11+ 1 191.0855 -5.8
192.0908 C15H12+ 1 192.0934 -13.13
193.1005 C15H13+ 1 193.1012 -3.38
194.0719 C14H10O+ 1 194.0726 -3.95
194.1053 C15H14+ 1 194.109 -19.2
195.0787 C14H11O+ 1 195.0804 -8.94
195.1159 C15H15+ 1 195.1168 -4.95
196.0871 C14H12O+ 1 196.0883 -5.84
196.1227 C14[13]CH15+ 1 196.1207 10.05
197.095 C14H13O+ 1 197.0961 -5.42
197.131 C15H17+ 1 197.1325 -7.24
198.1005 C14H14O+ 1 198.1039 -17.09
198.1373 C14[13]CH17+ 1 198.1364 4.46
199.1106 C14H15O+ 1 199.1117 -5.86
199.1468 C15H19+ 1 199.1481 -6.57
200.1135 C13[13]CH15O+ 1 200.1156 -10.72
201.1269 C14H17O+ 1 201.1274 -2.65
203.0828 C16H11+ 1 203.0855 -13.31
205.0995 C16H13+ 1 205.1012 -8.11
205.1226 C13H17O2+ 1 205.1223 1.2
206.1065 C16H14+ 1 206.109 -12.28
207.0797 C15H11O+ 1 207.0804 -3.62
207.1164 C16H15+ 1 207.1168 -2.16
208.0867 C15H12O+ 1 208.0883 -7.37
208.1212 C16H16+ 1 208.1247 -16.65
209.0947 C15H13O+ 1 209.0961 -6.63
209.1304 C16H17+ 1 209.1325 -9.87
210.1027 C15H14O+ 1 210.1039 -5.56
211.1097 C15H15O+ 1 211.1117 -9.74
211.1461 C16H19+ 1 211.1481 -9.72
212.1162 C15H16O+ 1 212.1196 -15.85
213.0877 C14H13O2+ 1 213.091 -15.65
213.126 C15H17O+ 1 213.1274 -6.38
214.1306 C14[13]CH17O+ 1 214.1313 -3.32
215.1428 C15H19O+ 1 215.143 -1.17
217.0997 C17H13+ 1 217.1012 -6.83
218.1098 C17H14+ 2 218.109 3.54
219.0786 C16H11O+ 1 219.0804 -8.23
219.1156 C17H15+ 1 219.1168 -5.39
220.0885 C16H12O+ 1 220.0883 1.25
220.1219 C17H16+ 1 220.1247 -12.59
221.0957 C16H13O+ 1 221.0961 -1.78
221.1307 C17H17+ 1 221.1325 -8.12
222.102 C16H14O+ 1 222.1039 -8.63
223.1102 C16H15O+ 1 223.1117 -6.74
223.151 C17H19+ 2 223.1481 12.74
224.1156 C16H16O+ 1 224.1196 -17.82
225.1259 C16H17O+ 1 225.1274 -6.73
225.161 C17H21+ 1 225.1638 -12.3
226.1349 C16H18O+ 1 226.1352 -1.21
227.1401 C16H19O+ 1 227.143 -12.97
228.1493 C15[13]CH19O+ 1 228.1469 10.43
229.0967 C18H13+ 1 229.1012 -19.72
230.1067 C18H14+ 1 230.109 -9.8
231.0793 C17H11O+ 1 231.0804 -4.86
231.119 C18H15+ 2 231.1168 9.55
232.0883 C17H12O+ 1 232.0883 -0.07
232.1248 C18H16+ 2 232.1247 0.8
233.0965 C17H13O+ 1 233.0961 1.56
233.1292 C18H17+ 1 233.1325 -13.9
234.1044 C17H14O+ 1 234.1039 2.04
234.1388 C18H18+ 1 234.1403 -6.54
235.1096 C17H15O+ 1 235.1117 -9.29
235.1464 C18H19+ 1 235.1481 -7.48
236.1187 C17H16O+ 1 236.1196 -3.7
236.1502 C18H20+ 1 236.156 -24.48
237.091 C16H13O2+ 1 237.091 -0.01
237.1264 C17H17O+ 1 237.1274 -4.3
238.1319 C16[13]CH17O+ 1 238.1313 2.74
239.1431 C17H19O+ 1 239.143 0.37
239.1757 C18H23+ 1 239.1794 -15.7
240.1468 C16[13]CH19O+ 1 240.1469 -0.63
241.0996 C19H13+ 1 241.1012 -6.42
241.1577 C17H21O+ 1 241.1587 -4.32
242.1648 C17H22O+ 1 242.1665 -7.13
243.1732 C17H23O+ 1 243.1743 -4.72
244.1217 C19H16+ 1 244.1247 -12.13
245.0942 C18H13O+ 1 245.0961 -7.88
245.1306 C19H17+ 1 245.1325 -7.71
246.1016 C18H14O+ 1 246.1039 -9.6
246.1367 C19H18+ 1 246.1403 -14.76
247.1101 C18H15O+ 1 247.1117 -6.7
247.1469 C19H19+ 1 247.1481 -4.79
248.1192 C18H16O+ 1 248.1196 -1.54
248.1534 C19H20+ 1 248.156 -10.21
249.1258 C18H17O+ 1 249.1274 -6.21
249.1622 C19H21+ 1 249.1638 -6.28
250.1324 C18H18O+ 1 250.1352 -11.2
250.1632 C18[13]CH21+ 1 250.1677 -17.78
251.1414 C18H19O+ 1 251.143 -6.56
251.1762 C19H23+ 1 251.1794 -12.89
252.1463 C17[13]CH19O+ 1 252.1469 -2.68
253.1582 C18H21O+ 1 253.1587 -1.83
256.1293 C13H20O5+ 2 256.1305 -4.8
259.1118 C19H15O+ 1 259.1117 0.04
260.1169 C19H16O+ 1 260.1196 -10.1
261.1286 C19H17O+ 1 261.1274 4.67
262.1331 C19H18O+ 1 262.1352 -8.2
263.1418 C19H19O+ 1 263.143 -4.74
264.1483 C19H20O+ 1 264.1509 -9.75
265.1585 C19H21O+ 1 265.1587 -0.83
266.1664 C19H22O+ 1 266.1665 -0.44
267.1718 C19H23O+ 1 267.1743 -9.39
268.1792 C19H24O+ 1 268.1822 -11.12
269.1887 C19H25O+ 1 269.19 -4.66
273.1254 C20H17O+ 1 273.1274 -7.24
274.1341 C20H18O+ 1 274.1352 -4.15
275.1363 C20H19O+ 1 275.143 -24.41
276.1497 C20H20O+ 1 276.1509 -4.29
277.1581 C20H21O+ 1 277.1587 -2.31
278.1635 C20H22O+ 1 278.1665 -10.74
279.137 C19H19O2+ 1 279.138 -3.31
279.1758 C20H23O+ 1 279.1743 5.13
280.1737 C19[13]CH23O+ 1 280.1782 -16.13
281.1549 C19H21O2+ 1 281.1536 4.55
281.1915 C20H25O+ 1 281.19 5.38
289.158 C21H21O+ 1 289.1587 -2.3
291.1684 C21H23O+ 1 291.1743 -20.26
294.1621 C20H22O2+ 1 294.1614 2.44
295.1668 C20H23O2+ 1 295.1693 -8.22
297.1828 C20H25O2+ 1 297.1849 -7.2
307.1668 C21H23O2+ 1 307.1693 -8.09
309.1869 C21H25O2+ 1 309.1849 6.35
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
115.054 1284 35
117.0694 1596 44
119.0849 4244 117
120.0894 536 14
121.0642 17416 482
122.0674 2036 56
123.0789 2024 56
125.0571 632 17
128.0615 2896 80
129.068 2748 76
130.0764 1152 31
131.049 624 17
131.0845 3280 90
132.0558 2552 70
132.0889 424 11
133.0632 2324 64
133.0998 2948 81
135.0793 6424 177
135.1147 604 16
136.0816 692 19
137.0578 664 18
137.0942 700 19
139.0753 436 12
141.0691 1976 54
142.076 1216 33
143.0844 3328 92
144.056 652 18
144.091 620 17
145.0635 5016 138
145.0998 7212 199
146.0701 1028 28
146.1027 1040 28
147.0793 36088 999
147.1153 2932 81
148.0827 3876 107
149.0949 1552 42
151.0728 460 12
153.0688 1040 28
154.0766 724 20
155.0839 3388 93
156.0904 688 19
157.0649 816 22
157.1003 3080 85
158.071 5748 159
158.1049 512 14
159.079 7416 205
159.116 2320 64
160.0844 1176 32
160.1201 368 10
161.0946 4424 122
161.1334 320 8
162.099 556 15
163.0738 1448 40
163.1102 1800 49
165.0689 1144 31
165.0907 884 24
166.0775 740 20
167.0834 1212 33
168.0918 704 19
169.0634 1036 28
169.0999 2392 66
170.0701 952 26
171.0792 25016 692
171.1161 1848 51
172.0839 3596 99
172.1211 544 15
173.0949 22516 623
174.0981 2612 72
175.111 1844 51
176.12 412 11
177.0905 552 15
177.126 520 14
178.0784 596 16
179.0837 1904 52
180.0906 992 27
181.0633 744 20
181.1007 1968 54
182.0718 944 26
182.1039 496 13
182.1111 484 13
183.078 1440 39
183.1155 1720 47
184.0866 1064 29
185.0943 3776 104
185.133 956 26
186.1015 916 25
187.0735 436 12
187.1111 2780 76
188.1135 448 12
189.0894 376 10
189.1269 716 19
190.0759 888 24
191.0844 732 20
192.0908 904 25
193.1005 1728 47
194.0719 624 17
194.1053 788 21
195.0787 3100 85
195.1159 1712 47
196.0871 2240 62
196.1227 388 10
197.095 5164 142
197.131 980 27
198.1005 1620 44
198.1373 304 8
199.1106 2632 72
199.1468 552 15
200.1135 520 14
201.1269 648 17
203.0828 396 10
205.0995 2332 64
205.1226 300 8
206.1065 968 26
207.0797 432 11
207.1164 1776 49
208.0867 4216 116
208.1212 596 16
209.0947 5660 156
209.1304 1016 28
210.1027 2568 71
211.1097 5040 139
211.1461 780 21
212.1162 2124 58
213.0877 332 9
213.126 2412 66
214.1306 552 15
215.1428 400 11
217.0997 552 15
218.1098 592 16
219.0786 732 20
219.1156 772 21
220.0885 624 17
220.1219 448 12
221.0957 2828 78
221.1307 1364 37
222.102 3036 84
223.1102 9868 273
223.151 684 18
224.1156 4836 133
225.1259 3440 95
225.161 504 13
226.1349 2028 56
227.1401 1208 33
228.1493 328 9
229.0967 364 10
230.1067 408 11
231.0793 480 13
231.119 528 14
232.0883 384 10
232.1248 332 9
233.0965 1016 28
233.1292 552 15
234.1044 2004 55
234.1388 396 10
235.1096 1696 46
235.1464 520 14
236.1187 1396 38
236.1502 308 8
237.091 396 10
237.1264 4980 137
238.1319 1464 40
239.1431 4024 111
239.1757 332 9
240.1468 804 22
241.0996 380 10
241.1577 1092 30
242.1648 340 9
243.1732 460 12
244.1217 324 8
245.0942 756 20
245.1306 420 11
246.1016 952 26
246.1367 432 11
247.1101 1696 46
247.1469 392 10
248.1192 1880 52
248.1534 348 9
249.1258 2940 81
249.1622 2016 55
250.1324 1168 32
250.1632 432 11
251.1414 8568 237
251.1762 528 14
252.1463 2252 62
253.1582 1308 36
256.1293 360 9
259.1118 1724 47
260.1169 1648 45
261.1286 1232 34
262.1331 1076 29
263.1418 1720 47
264.1483 1944 53
265.1585 2880 79
266.1664 5332 147
267.1718 2008 55
268.1792 828 22
269.1887 488 13
273.1254 540 14
274.1341 2000 55
275.1363 680 18
276.1497 656 18
277.1581 640 17
278.1635 464 12
279.137 512 14
279.1758 1396 38
280.1737 300 8
281.1549 404 11
281.1915 392 10
289.158 1220 33
291.1684 556 15
294.1621 540 14
295.1668 656 18
297.1828 360 9
307.1668 372 10
309.1869 300 8
//
