ACCESSION: MSBNK-Athens_Univ-AU239802
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 7.787 min
AC$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 361.201
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$SPLASH: splash10-00te-0694000000-6d3b1ca31a8d13b0a715
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0854 C9H11+ 1 119.0855 -0.95
121.0639 C8H9O+ 1 121.0648 -7.16
122.0674 C7[13]CH9O+ 1 122.0687 -10.9
123.0799 C8H11O+ 1 123.0804 -4.66
125.0596 C7H9O2+ 1 125.0597 -0.5
127.0748 C7H11O2+ 1 127.0754 -4.3
131.0839 C10H11+ 1 131.0855 -12.39
133.0639 C9H9O+ 1 133.0648 -6.8
133.1002 C10H13+ 1 133.1012 -7.68
135.0794 C9H11O+ 1 135.0804 -7.57
135.1152 C10H15+ 1 135.1168 -12.16
136.083 C8[13]CH11O+ 1 136.0843 -9.68
137.0594 C8H9O2+ 1 137.0597 -1.89
137.0951 C9H13O+ 1 137.0961 -7.08
139.0745 C8H11O2+ 1 139.0754 -5.83
141.0668 C11H9+ 1 141.0699 -21.68
143.084 C11H11+ 1 143.0855 -10.45
145.0633 C10H9O+ 1 145.0648 -10.61
145.0999 C11H13+ 1 145.1012 -9.04
147.0792 C10H11O+ 1 147.0804 -8.16
148.0827 C9[13]CH11O+ 1 148.0843 -11.39
149.0947 C10H13O+ 1 149.0961 -9.54
149.132 C11H17+ 1 149.1325 -3.5
151.0735 C9H11O2+ 1 151.0754 -12.01
151.1119 C10H15O+ 1 151.1117 1.17
153.0885 C9H13O2+ 1 153.091 -16.53
155.0836 C12H11+ 1 155.0855 -12.69
157.065 C11H9O+ 1 157.0648 1.53
157.0868 C8H13O3+ 1 157.0859 5.52
157.0998 C12H13+ 1 157.1012 -9.02
158.0704 C11H10O+ 1 158.0726 -14.03
159.0795 C11H11O+ 1 159.0804 -6.22
159.1165 C12H15+ 1 159.1168 -1.78
161.0584 C10H9O2+ 1 161.0597 -8.17
161.0943 C11H13O+ 1 161.0961 -10.89
162.0982 C10[13]CH13O+ 1 162.1 -10.89
163.0744 C10H11O2+ 1 163.0754 -5.67
163.11 C11H15O+ 1 163.1117 -10.66
164.0783 C9[13]CH11O2+ 1 164.0793 -5.71
165.0898 C10H13O2+ 1 165.091 -7.22
165.1262 C11H17O+ 1 165.1274 -7.14
166.0922 C9[13]CH13O2+ 1 166.0949 -16.26
167.0871 C13H11+ 1 167.0855 9.15
169.0994 C13H13+ 1 169.1012 -10.58
171.079 C12H11O+ 1 171.0804 -8.55
171.1153 C13H15+ 1 171.1168 -9.1
172.0826 C11[13]CH11O+ 1 172.0843 -10.23
173.0946 C12H13O+ 1 173.0961 -8.38
174.099 C11[13]CH13O+ 1 174.1 -5.76
175.111 C12H15O+ 1 175.1117 -4.23
177.0902 C11H13O2+ 1 177.091 -4.32
179.106 C11H15O2+ 1 179.1067 -3.93
181.0979 C14H13+ 1 181.1012 -18.23
183.0802 C13H11O+ 1 183.0804 -1.33
183.1003 C10H15O3+ 1 183.1016 -6.95
183.1153 C14H15+ 1 183.1168 -8.39
185.0952 C13H13O+ 1 185.0961 -4.74
185.1322 C14H17+ 1 185.1325 -1.38
186.098 C12[13]CH13O+ 1 186.1 -10.92
187.074 C12H11O2+ 1 187.0754 -7.41
187.1112 C13H15O+ 1 187.1117 -2.98
188.115 C12[13]CH15O+ 1 188.1156 -3.3
189.0898 C12H13O2+ 1 189.091 -6.21
189.1277 C13H17O+ 1 189.1274 1.61
191.1047 C12H15O2+ 1 191.1067 -9.98
193.1228 C12H17O2+ 1 193.1223 2.69
195.0798 C14H11O+ 1 195.0804 -3.23
195.1175 C15H15+ 1 195.1168 3.48
196.0874 C14H12O+ 1 196.0883 -4.25
197.0952 C14H13O+ 1 197.0961 -4.69
197.1345 C15H17+ 2 197.1325 10.34
198.1005 C13[13]CH13O+ 1 198.1 2.55
199.1113 C14H15O+ 1 199.1117 -2.39
200.1151 C13[13]CH15O+ 1 200.1156 -2.93
201.0909 C13H13O2+ 1 201.091 -0.35
201.1269 C14H17O+ 1 201.1274 -2.48
203.1063 C13H15O2+ 1 203.1067 -1.99
205.1204 C13H17O2+ 1 205.1223 -9.44
207.1136 C16H15+ 1 207.1168 -15.49
207.1343 C13H19O2+ 1 207.138 -17.71
209.0947 C15H13O+ 1 209.0961 -6.55
209.1297 C16H17+ 1 209.1325 -13.2
210.1023 C15H14O+ 1 210.1039 -7.74
211.1099 C15H15O+ 1 211.1117 -8.5
211.1502 C16H19+ 2 211.1481 9.72
212.1151 C14[13]CH15O+ 1 212.1156 -2.66
213.0902 C14H13O2+ 1 213.091 -3.97
213.126 C15H17O+ 1 213.1274 -6.47
214.0947 C14H14O2+ 1 214.0988 -19.51
214.1294 C14[13]CH17O+ 1 214.1313 -8.88
215.1064 C14H15O2+ 1 215.1067 -1.01
215.1452 C15H19O+ 1 215.143 10.03
217.121 C14H17O2+ 1 217.1223 -6.19
219.1177 C17H15+ 2 219.1168 3.78
219.1363 C14H19O2+ 1 219.138 -7.75
221.0962 C16H13O+ 1 221.0961 0.42
221.1295 C17H17+ 1 221.1325 -13.48
222.0975 C15[13]CH13O+ 1 222.1 -11.03
223.1111 C16H15O+ 1 223.1117 -2.87
223.1477 C17H19+ 1 223.1481 -1.95
224.1146 C15[13]CH15O+ 1 224.1156 -4.71
225.0933 C15H13O2+ 1 225.091 10.36
225.1261 C16H17O+ 1 225.1274 -5.7
225.1634 C17H21+ 1 225.1638 -1.64
226.1314 C16H18O+ 1 226.1352 -16.95
227.1055 C15H15O2+ 1 227.1067 -4.96
227.1417 C16H19O+ 1 227.143 -5.74
228.1494 C15[13]CH19O+ 1 228.1469 10.55
229.1204 C15H17O2+ 1 229.1223 -8.52
229.1605 C16H21O+ 1 229.1587 7.88
231.0991 C14H15O3+ 1 231.1016 -10.6
231.1371 C15H19O2+ 1 231.138 -3.51
233.0954 C17H13O+ 1 233.0961 -2.88
233.1281 C18H17+ 1 233.1325 -18.78
234.1024 C17H14O+ 1 234.1039 -6.59
235.111 C17H15O+ 1 235.1117 -3.09
235.1461 C18H19+ 1 235.1481 -8.77
237.1259 C17H17O+ 1 237.1274 -6.23
238.1292 C16[13]CH17O+ 1 238.1313 -8.59
239.1422 C17H19O+ 1 239.143 -3.53
240.1456 C16[13]CH19O+ 1 240.1469 -5.48
241.1222 C16H17O2+ 1 241.1223 -0.34
241.1575 C17H21O+ 1 241.1587 -4.82
242.1604 C16[13]CH21O+ 1 242.1626 -9.13
243.135 C16H19O2+ 1 243.138 -12.08
243.174 C17H23O+ 1 243.1743 -1.42
245.1342 C19H17+ 2 245.1325 7.08
245.1535 C16H21O2+ 1 245.1536 -0.64
247.1107 C18H15O+ 1 247.1117 -4.04
247.1473 C19H19+ 1 247.1481 -3.2
248.1156 C18H16O+ 1 248.1196 -15.91
249.127 C18H17O+ 1 249.1274 -1.67
249.1622 C19H21+ 1 249.1638 -6.3
250.1306 C17[13]CH17O+ 1 250.1313 -2.81
250.1672 C18[13]CH21+ 1 250.1677 -1.97
251.103 C17H15O2+ 1 251.1067 -14.74
251.1421 C18H19O+ 1 251.143 -3.57
251.1788 C19H23+ 1 251.1794 -2.33
252.1459 C17[13]CH19O+ 1 252.1469 -4.29
253.1243 C17H17O2+ 1 253.1223 7.92
253.1598 C18H21O+ 1 253.1587 4.22
255.1378 C17H19O2+ 1 255.138 -0.73
255.1723 C18H23O+ 1 255.1743 -8.16
260.1197 C19H16O+ 1 260.1196 0.46
261.1271 C19H17O+ 1 261.1274 -1.07
261.1634 C20H21+ 2 261.1638 -1.6
262.1314 C18[13]CH17O+ 1 262.1313 0.28
263.1423 C19H19O+ 1 263.143 -2.91
263.178 C20H23+ 1 263.1794 -5.52
264.1494 C18[13]CH19O+ 1 264.1469 9.45
265.121 C18H17O2+ 1 265.1223 -5.1
265.1584 C19H21O+ 1 265.1587 -1.17
266.1643 C19H22O+ 1 266.1665 -8.26
267.1381 C18H19O2+ 1 267.138 0.44
267.1729 C19H23O+ 1 267.1743 -5.25
268.1766 C18[13]CH23O+ 1 268.1782 -5.96
269.1184 C17H17O3+ 1 269.1172 4.47
269.1553 C18H21O2+ 1 269.1536 6.17
269.1892 C19H25O+ 1 269.19 -3.06
270.1936 C18[13]CH25O+ 1 270.1939 -1.01
271.1482 C21H19+ 2 271.1481 0.42
271.1637 C18H23O2+ 1 271.1693 -20.32
273.1663 C21H21+ 2 273.1638 9.1
274.134 C20H18O+ 1 274.1352 -4.47
275.1425 C19[13]CH18O+ 1 275.1391 12.23
276.1492 C20H20O+ 1 276.1509 -5.91
277.1584 C20H21O+ 1 277.1587 -1.11
278.1625 C19[13]CH21O+ 1 278.1626 -0.52
279.138 C19H19O2+ 1 279.138 0.02
279.1737 C20H23O+ 1 279.1743 -2.47
280.1415 C18[13]CH19O2+ 1 280.1419 -1.42
280.1771 C19[13]CH23O+ 1 280.1782 -3.92
281.153 C19H21O2+ 1 281.1536 -2.12
281.1886 C20H25O+ 1 281.19 -4.85
282.1571 C18[13]CH21O2+ 1 282.1575 -1.59
282.1887 C19[13]CH25O+ 1 282.1939 -18.51
283.1695 C19H23O2+ 1 283.1693 0.88
284.1727 C18[13]CH23O2+ 1 284.1732 -1.47
285.1836 C19H25O2+ 1 285.1849 -4.63
286.1905 C18[13]CH25O2+ 1 286.1888 5.76
287.199 C19H27O2+ 1 287.2006 -5.31
289.1583 C21H21O+ 1 289.1587 -1.38
290.1622 C20[13]CH21O+ 1 290.1626 -1.38
291.1741 C21H23O+ 1 291.1743 -0.82
292.1756 C20[13]CH23O+ 1 292.1782 -8.95
294.1597 C20H22O2+ 1 294.1614 -5.99
295.1696 C20H23O2+ 1 295.1693 1.19
296.1716 C19[13]CH23O2+ 1 296.1732 -5.17
297.1461 C19H21O3+ 1 297.1485 -8.09
297.1844 C20H25O2+ 1 297.1849 -1.6
298.1895 C19[13]CH25O2+ 1 298.1888 2.23
299.165 C19H23O3+ 1 299.1642 2.77
299.1967 C20H27O2+ 1 299.2006 -13.05
301.1826 C19H25O3+ 1 301.1798 9.1
307.1691 C21H23O2+ 1 307.1693 -0.37
308.1722 C20[13]CH23O2+ 1 308.1732 -3.17
309.184 C21H25O2+ 1 309.1849 -2.85
310.1891 C20[13]CH25O2+ 1 310.1888 0.81
313.1785 C20H25O3+ 1 313.1798 -4.22
315.1968 C20H27O3+ 1 315.1955 4.17
325.1792 C21H25O3+ 1 325.1798 -1.8
326.1829 C20[13]CH25O3+ 1 326.1837 -2.39
327.1943 C21H27O3+ 1 327.1955 -3.68
328.1985 C20[13]CH27O3+ 1 328.1994 -2.58
343.1902 C21H27O4+ 1 343.1904 -0.43
344.1926 C20[13]CH27O4+ 1 344.1943 -4.93
345.2044 C21H29O4+ 1 345.206 -4.75
346.209 C20[13]CH29O4+ 1 346.2099 -2.66
361.1996 C21H29O5+ 1 361.201 -3.6
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
119.0854 920 20
121.0639 11688 260
122.0674 692 15
123.0799 1168 26
125.0596 1104 24
127.0748 320 7
131.0839 1128 25
133.0639 1264 28
133.1002 1492 33
135.0794 5796 129
135.1152 612 13
136.083 624 13
137.0594 304 6
137.0951 760 16
139.0745 1368 30
141.0668 496 11
143.084 1384 30
145.0633 984 21
145.0999 2572 57
147.0792 44808 999
148.0827 4252 94
149.0947 2328 51
149.132 432 9
151.0735 1196 26
151.1119 316 7
153.0885 540 12
155.0836 756 16
157.065 664 14
157.0868 368 8
157.0998 1480 32
158.0704 400 8
159.0795 2844 63
159.1165 1384 30
161.0584 312 6
161.0943 4900 109
162.0982 468 10
163.0744 3720 82
163.11 1680 37
164.0783 396 8
165.0898 3736 83
165.1262 352 7
166.0922 456 10
167.0871 316 7
169.0994 996 22
171.079 18512 412
171.1153 1112 24
172.0826 2428 54
173.0946 19156 427
174.099 2356 52
175.111 2752 61
177.0902 788 17
179.106 1092 24
181.0979 420 9
183.0802 468 10
183.1003 756 16
183.1153 836 18
185.0952 3424 76
185.1322 648 14
186.098 568 12
187.074 748 16
187.1112 5252 117
188.115 804 17
189.0898 772 17
189.1277 768 17
191.1047 800 17
193.1228 452 10
195.0798 444 9
195.1175 596 13
196.0874 312 6
197.0952 2644 58
197.1345 324 7
198.1005 524 11
199.1113 4380 97
200.1151 964 21
201.0909 356 7
201.1269 2080 46
203.1063 628 14
205.1204 1328 29
207.1136 488 10
207.1343 388 8
209.0947 1752 39
209.1297 1132 25
210.1023 608 13
211.1099 4068 90
211.1502 516 11
212.1151 776 17
213.0902 1184 26
213.126 3644 81
214.0947 440 9
214.1294 344 7
215.1064 628 14
215.1452 680 15
217.121 1040 23
219.1177 308 6
219.1363 336 7
221.0962 1544 34
221.1295 616 13
222.0975 420 9
223.1111 11596 258
223.1477 792 17
224.1146 2464 54
225.0933 440 9
225.1261 5304 118
225.1634 432 9
226.1314 1952 43
227.1055 452 10
227.1417 2256 50
228.1494 524 11
229.1204 524 11
229.1605 684 15
231.0991 516 11
231.1371 732 16
233.0954 448 9
233.1281 328 7
234.1024 352 7
235.111 1716 38
235.1461 380 8
237.1259 6668 148
238.1292 1632 36
239.1422 10048 224
240.1456 1952 43
241.1222 404 9
241.1575 4684 104
242.1604 612 13
243.135 572 12
243.174 1060 23
245.1342 316 7
245.1535 468 10
247.1107 1572 35
247.1473 404 9
248.1156 668 14
249.127 4576 102
249.1622 1864 41
250.1306 888 19
250.1672 360 8
251.103 548 12
251.1421 3748 83
251.1788 796 17
252.1459 780 17
253.1243 480 10
253.1598 840 18
255.1378 660 14
255.1723 376 8
260.1197 724 16
261.1271 1916 42
261.1634 644 14
262.1314 532 11
263.1423 5472 121
263.178 312 6
264.1494 1744 38
265.121 652 14
265.1584 12756 284
266.1643 9508 211
267.1381 1016 22
267.1729 14656 326
268.1766 3688 82
269.1184 428 9
269.1553 656 14
269.1892 4412 98
270.1936 684 15
271.1482 544 12
271.1637 316 7
273.1663 420 9
274.134 1492 33
275.1425 376 8
276.1492 716 15
277.1584 6848 152
278.1625 1360 30
279.138 1704 37
279.1737 13464 300
280.1415 492 10
280.1771 2848 63
281.153 1932 43
281.1886 1704 37
282.1571 564 12
282.1887 360 8
283.1695 1988 44
284.1727 588 13
285.1836 5380 119
286.1905 912 20
287.199 1136 25
289.1583 16280 362
290.1622 4372 97
291.1741 2672 59
292.1756 380 8
294.1597 300 6
295.1696 4660 103
296.1716 908 20
297.1461 472 10
297.1844 4880 108
298.1895 1020 22
299.165 372 8
299.1967 1016 22
301.1826 336 7
307.1691 20004 445
308.1722 4356 97
309.184 6900 153
310.1891 988 22
313.1785 1372 30
315.1968 1504 33
325.1792 19984 445
326.1829 5464 121
327.1943 10928 243
328.1985 1964 43
343.1902 41288 920
344.1926 9328 207
345.2044 6948 154
346.209 708 15
361.1996 880 19
//
