ACCESSION: MSBNK-Athens_Univ-AU239805
RECORD_TITLE: Prednisolone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.772 min
AC$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 361.2008
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$SPLASH: splash10-00dj-0930000000-3c526e3a958c42d126f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0542 C9H7+ 1 115.0542 0.18
116.06 C9H8+ 1 116.0621 -17.71
117.0691 C9H9+ 1 117.0699 -6.92
119.0846 C9H11+ 1 119.0855 -8.16
120.0882 C8[13]CH11+ 1 120.0894 -10.09
121.0639 C8H9O+ 1 121.0648 -7.43
122.067 C7[13]CH9O+ 1 122.0687 -13.82
123.0803 C8H11O+ 1 123.0804 -0.82
127.0531 C10H7+ 1 127.0542 -9.17
128.0608 C10H8+ 1 128.0621 -9.96
129.0685 C10H9+ 1 129.0699 -10.98
130.0753 C10H10+ 1 130.0777 -18.7
131.0478 C9H7O+ 1 131.0491 -10.4
131.0847 C10H11+ 1 131.0855 -6.16
132.0557 C9H8O+ 1 132.057 -9.96
132.0889 C9[13]CH11+ 1 132.0894 -4.16
133.0632 C9H9O+ 1 133.0648 -11.58
133.1006 C10H13+ 1 133.1012 -4.12
135.0792 C9H11O+ 1 135.0804 -8.88
135.1169 C10H15+ 1 135.1168 0.44
136.0842 C8[13]CH11O+ 1 136.0843 -1.1
137.0572 C8H9O2+ 1 137.0597 -18.41
141.0689 C11H9+ 1 141.0699 -7.03
142.0753 C11H10+ 1 142.0777 -17.06
143.0845 C11H11+ 1 143.0855 -7.09
144.0558 C10H8O+ 1 144.057 -8.24
145.0629 C10H9O+ 1 145.0648 -13.02
145.0997 C11H13+ 1 145.1012 -10.02
146.0706 C10H10O+ 1 146.0726 -13.84
146.1044 C10[13]CH13+ 1 146.1051 -4.75
147.0793 C10H11O+ 1 147.0804 -7.47
147.1158 C11H15+ 1 147.1168 -7.01
148.0831 C9[13]CH11O+ 1 148.0843 -8.31
149.0935 C10H13O+ 1 149.0961 -17.72
150.1054 C10H14O+ 1 150.1039 9.66
152.0603 C12H8+ 1 152.0621 -11.45
153.0673 C12H9+ 1 153.0699 -16.69
154.0766 C12H10+ 1 154.0777 -6.92
155.0844 C12H11+ 1 155.0855 -7.53
156.0907 C12H12+ 1 156.0934 -16.77
157.0636 C11H9O+ 1 157.0648 -7.55
157.0992 C12H13+ 1 157.1012 -12.79
158.0709 C11H10O+ 1 158.0726 -10.57
159.0788 C11H11O+ 1 159.0804 -10.33
159.1157 C12H15+ 1 159.1168 -7.07
160.0858 C10[13]CH11O+ 1 160.0843 9.34
161.0948 C11H13O+ 1 161.0961 -7.85
163.0747 C10H11O2+ 1 163.0754 -4.03
163.1106 C11H15O+ 1 163.1117 -7.22
165.0688 C13H9+ 1 165.0699 -6.63
166.0751 C13H10+ 1 166.0777 -15.44
167.0841 C13H11+ 1 167.0855 -8.73
168.0545 C12H8O+ 1 168.057 -14.53
168.0915 C13H12+ 1 168.0934 -10.87
169.0632 C12H9O+ 1 169.0648 -9.56
169.0998 C13H13+ 1 169.1012 -8.15
170.0712 C12H10O+ 1 170.0726 -8.07
170.1061 C12[13]CH13+ 1 170.1051 5.88
171.0791 C12H11O+ 1 171.0804 -7.73
172.0836 C11[13]CH11O+ 1 172.0843 -4.54
172.1228 C13H16+ 1 172.1247 -10.71
173.0951 C12H13O+ 1 173.0961 -5.46
174.0989 C11[13]CH13O+ 1 174.1 -6.29
175.1105 C12H15O+ 1 175.1117 -7.32
176.1167 C12H16O+ 1 176.1196 -16.03
177.0685 C14H9+ 1 177.0699 -7.54
177.0905 C11H13O2+ 1 177.091 -2.8
178.0771 C14H10+ 1 178.0777 -3.2
179.0847 C14H11+ 1 179.0855 -4.76
180.0904 C14H12+ 1 180.0934 -16.63
181.0631 C13H9O+ 1 181.0648 -9.38
181.0997 C14H13+ 1 181.1012 -8.31
182.0705 C13H10O+ 1 182.0726 -11.49
182.1068 C14H14+ 1 182.109 -12.18
183.0787 C13H11O+ 1 183.0804 -9.68
183.1163 C14H15+ 1 183.1168 -2.65
184.0865 C13H12O+ 1 184.0883 -9.42
184.1184 C13[13]CH15+ 1 184.1207 -12.88
185.0941 C13H13O+ 1 185.0961 -10.9
185.1301 C14H17+ 1 185.1325 -13.09
186.1015 C12[13]CH13O+ 1 186.1 7.82
187.1103 C13H15O+ 1 187.1117 -7.62
189.0697 C15H9+ 1 189.0699 -0.79
189.1248 C13H17O+ 1 189.1274 -13.58
190.0765 C15H10+ 1 190.0777 -6.34
191.0836 C15H11+ 1 191.0855 -10.12
192.0923 C15H12+ 1 192.0934 -5.7
193.0999 C15H13+ 1 193.1012 -6.77
194.0708 C14H10O+ 1 194.0726 -9.54
194.1053 C15H14+ 1 194.109 -18.92
195.0782 C14H11O+ 1 195.0804 -11.34
195.1156 C15H15+ 1 195.1168 -6.39
196.0867 C14H12O+ 1 196.0883 -8.24
196.121 C15H16+ 1 196.1247 -18.66
197.0944 C14H13O+ 1 197.0961 -8.74
197.1324 C15H17+ 1 197.1325 -0.15
198.1018 C14H14O+ 1 198.1039 -10.73
199.1106 C14H15O+ 1 199.1117 -5.63
199.1488 C15H19+ 1 199.1481 3.47
200.1176 C14H16O+ 1 200.1196 -9.66
201.126 C14H17O+ 1 201.1274 -6.97
202.0765 C16H10+ 1 202.0777 -5.91
203.0843 C16H11+ 1 203.0855 -5.99
204.0916 C16H12+ 1 204.0934 -8.66
205.0993 C16H13+ 1 205.1012 -9.25
206.0737 C15H10O+ 1 206.0726 5.13
206.1076 C16H14+ 1 206.109 -6.99
207.0803 C15H11O+ 1 207.0804 -0.75
207.1165 C16H15+ 1 207.1168 -1.46
208.087 C15H12O+ 1 208.0883 -6.19
208.1259 C15[13]CH15+ 1 208.1207 24.74
209.0941 C15H13O+ 1 209.0961 -9.74
209.1296 C16H17+ 1 209.1325 -13.56
210.1019 C15H14O+ 1 210.1039 -9.74
211.1101 C15H15O+ 1 211.1117 -7.79
211.1461 C16H19+ 1 211.1481 -9.43
212.117 C14[13]CH15O+ 1 212.1156 6.42
213.1258 C15H17O+ 1 213.1274 -7.54
215.0849 C17H11+ 1 215.0855 -3.12
216.0904 C17H12+ 1 216.0934 -13.48
217.0994 C17H13+ 1 217.1012 -8.23
218.0705 C16H10O+ 1 218.0726 -9.62
218.1069 C17H14+ 1 218.109 -9.45
219.0784 C16H11O+ 1 219.0804 -9.41
219.1181 C17H15+ 2 219.1168 5.92
220.0854 C16H12O+ 1 220.0883 -13.11
220.1226 C17H16+ 1 220.1247 -9.49
221.0946 C16H13O+ 1 221.0961 -6.69
221.1315 C17H17+ 1 221.1325 -4.25
222.102 C16H14O+ 1 222.1039 -8.7
223.1101 C16H15O+ 1 223.1117 -7.31
223.1481 C17H19+ 1 223.1481 0.05
224.1172 C16H16O+ 1 224.1196 -10.4
225.1247 C16H17O+ 1 225.1274 -12.02
226.1346 C16H18O+ 1 226.1352 -2.57
227.1415 C16H19O+ 1 227.143 -6.91
228.0927 C18H12+ 1 228.0934 -3.05
228.1482 C16H20O+ 1 228.1509 -11.64
229.0998 C18H13+ 1 229.1012 -6.14
230.109 C18H14+ 1 230.109 0.15
231.079 C17H11O+ 1 231.0804 -6.13
231.1164 C18H15+ 1 231.1168 -1.92
232.0861 C17H12O+ 1 232.0883 -9.26
232.1246 C18H16+ 1 232.1247 -0.31
233.0952 C17H13O+ 1 233.0961 -3.62
233.1312 C18H17+ 1 233.1325 -5.59
234.1025 C17H14O+ 1 234.1039 -5.87
234.1448 C11H22O5+ 2 234.1462 -6.01
235.1102 C17H15O+ 1 235.1117 -6.55
236.1169 C17H16O+ 1 236.1196 -11.11
237.1264 C17H17O+ 1 237.1274 -4.02
238.1321 C17H18O+ 1 238.1352 -12.9
239.1427 C17H19O+ 1 239.143 -1.45
240.145 C16[13]CH19O+ 1 240.1469 -8.11
241.0982 C19H13+ 1 241.1012 -12.48
241.1575 C17H21O+ 1 241.1587 -5.05
243.1185 C19H15+ 2 243.1168 7.04
244.0894 C18H12O+ 1 244.0883 4.74
245.0955 C18H13O+ 1 245.0961 -2.46
245.1331 C19H17+ 2 245.1325 2.61
246.1023 C18H14O+ 1 246.1039 -6.41
246.1392 C19H18+ 1 246.1403 -4.38
247.1106 C18H15O+ 1 247.1117 -4.77
248.1182 C18H16O+ 1 248.1196 -5.59
249.1261 C18H17O+ 1 249.1274 -5.25
249.1635 C19H21+ 2 249.1638 -1.12
250.1314 C18H18O+ 1 250.1352 -15.28
251.1418 C18H19O+ 1 251.143 -5.02
252.1459 C17[13]CH19O+ 1 252.1469 -4.29
253.1575 C18H21O+ 1 253.1587 -4.66
258.1001 C19H14O+ 1 258.1039 -14.62
259.1119 C19H15O+ 1 259.1117 0.54
260.1174 C19H16O+ 1 260.1196 -8.51
261.1261 C19H17O+ 1 261.1274 -5.12
262.1334 C19H18O+ 1 262.1352 -7
263.1404 C19H19O+ 1 263.143 -9.92
264.1499 C19H20O+ 1 264.1509 -3.5
265.1226 C18H17O2+ 1 265.1223 1.12
265.157 C19H21O+ 1 265.1587 -6.43
266.1667 C19H22O+ 1 266.1665 0.53
267.1687 C19H23O+ 1 267.1743 -21.16
273.1281 C20H17O+ 1 273.1274 2.55
274.1312 C20H18O+ 1 274.1352 -14.8
279.1369 C19H19O2+ 1 279.138 -3.81
294.1595 C20H22O2+ 1 294.1614 -6.45
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
115.0542 3212 129
116.06 788 31
117.0691 2280 91
119.0846 4288 172
120.0882 500 20
121.0639 15588 627
122.067 1536 61
123.0803 1332 53
127.0531 492 19
128.0608 6496 261
129.0685 6580 264
130.0753 2276 91
131.0478 1908 76
131.0847 5060 203
132.0557 5316 214
132.0889 848 34
133.0632 1908 76
133.1006 1884 75
135.0792 3968 159
135.1169 400 16
136.0842 592 23
137.0572 336 13
141.0689 3724 149
142.0753 2432 97
143.0845 5164 207
144.0558 2048 82
145.0629 6320 254
145.0997 6712 270
146.0706 2484 99
146.1044 744 29
147.0793 24816 999
147.1158 1972 79
148.0831 2536 102
149.0935 1160 46
150.1054 368 14
152.0603 1176 47
153.0673 2144 86
154.0766 1256 50
155.0844 4724 190
156.0907 1264 50
157.0636 2452 98
157.0992 2732 109
158.0709 11384 458
159.0788 7500 301
159.1157 1628 65
160.0858 1312 52
161.0948 2916 117
163.0747 812 32
163.1106 1320 53
165.0688 3476 139
166.0751 1604 64
167.0841 1964 79
168.0545 376 15
168.0915 1104 44
169.0632 1608 64
169.0998 2592 104
170.0712 1292 52
170.1061 344 13
171.0791 21136 850
172.0836 2760 111
172.1228 576 23
173.0951 11996 482
174.0989 1688 67
175.1105 848 34
176.1167 308 12
177.0685 308 12
177.0905 320 12
178.0771 1928 77
179.0847 3108 125
180.0904 1980 79
181.0631 1884 75
181.0997 1868 75
182.0705 1880 75
182.1068 796 32
183.0787 1904 76
183.1163 1256 50
184.0865 1092 43
184.1184 300 12
185.0941 3380 136
185.1301 828 33
186.1015 716 28
187.1103 936 37
189.0697 852 34
189.1248 472 19
190.0765 1652 66
191.0836 1800 72
192.0923 1740 70
193.0999 2232 89
194.0708 720 28
194.1053 1228 49
195.0782 4980 200
195.1156 1900 76
196.0867 3536 142
196.121 872 35
197.0944 4000 161
197.1324 1072 43
198.1018 1868 75
199.1106 1468 59
199.1488 656 26
200.1176 344 13
201.126 352 14
202.0765 412 16
203.0843 1160 46
204.0916 1212 48
205.0993 2612 105
206.0737 316 12
206.1076 1580 63
207.0803 1684 67
207.1165 1680 67
208.087 6156 247
208.1259 372 14
209.0941 6092 245
209.1296 1072 43
210.1019 3088 124
211.1101 4464 179
211.1461 404 16
212.117 896 36
213.1258 840 33
215.0849 516 20
216.0904 824 33
217.0994 1128 45
218.0705 300 12
218.1069 808 32
219.0784 940 37
219.1181 792 31
220.0854 644 25
220.1226 508 20
221.0946 2808 113
221.1315 572 23
222.102 3860 155
223.1101 6680 268
223.1481 504 20
224.1172 2388 96
225.1247 1568 63
226.1346 1100 44
227.1415 612 24
228.0927 516 20
228.1482 612 24
229.0998 440 17
230.109 464 18
231.079 888 35
231.1164 996 40
232.0861 936 37
232.1246 424 17
233.0952 1908 76
233.1312 524 21
234.1025 1832 73
234.1448 364 14
235.1102 1572 63
236.1169 1544 62
237.1264 2372 95
238.1321 1056 42
239.1427 1132 45
240.145 328 13
241.0982 512 20
241.1575 320 12
243.1185 304 12
244.0894 656 26
245.0955 964 38
245.1331 312 12
246.1023 728 29
246.1392 308 12
247.1106 1120 45
248.1182 1692 68
249.1261 1248 50
249.1635 1280 51
250.1314 636 25
251.1418 7244 291
252.1459 1536 61
253.1575 1196 48
258.1001 412 16
259.1119 1384 55
260.1174 668 26
261.1261 588 23
262.1334 448 18
263.1404 668 26
264.1499 304 12
265.1226 376 15
265.157 1908 76
266.1667 900 36
267.1687 392 15
273.1281 604 24
274.1312 536 21
279.1369 320 12
294.1595 412 16
//
