ACCESSION: MSBNK-Athens_Univ-AU240106
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.2 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 2401
CH$NAME: Prednisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O5
CH$EXACT_MASS: 358.1780239
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-03-2
CH$LINK: CHEBI
8382
CH$LINK: KEGG
C07370
CH$LINK: LIPIDMAPS
LMST02030180
CH$LINK: PUBCHEM
CID:5865
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
5656
CH$LINK: COMPTOX
DTXSID4021185
AC$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 Ramp 22.8-34.2 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$CHROMATOGRAPHY: RETENTION_TIME 7.197 min
AC$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 359.1859
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$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$SPLASH: splash10-0002-0691000000-b25d5e4930680d441905
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -10.33
57.0332 C3H5O+ 1 57.0335 -5.88
67.0533 C5H7+ 1 67.0542 -14.25
69.0328 C4H5O+ 1 69.0335 -9.48
71.0492 C4H7O+ 1 71.0491 0.38
79.056 C6H7+ 1 79.0542 22.74
81.0689 C6H9+ 1 81.0699 -12.39
85.0652 C5H9O+ 1 85.0648 4.77
93.0696 C7H9+ 1 93.0699 -2.63
95.0858 C7H11+ 1 95.0855 3.22
97.0647 C6H9O+ 1 97.0648 -1.23
101.0585 C5H9O2+ 1 101.0597 -11.57
107.0864 C8H11+ 1 107.0855 7.9
109.0658 C7H9O+ 1 109.0648 9.5
111.0824 C7H11O+ 1 111.0804 17.87
117.0691 C9H9+ 1 117.0699 -6.42
119.0856 C9H11+ 1 119.0855 0.58
121.0639 C8H9O+ 1 121.0648 -7.49
122.0672 C7[13]CH9O+ 1 122.0687 -12.11
123.0791 C8H11O+ 1 123.0804 -10.63
125.0582 C7H9O2+ 1 125.0597 -12.12
125.0951 C8H13O+ 1 125.0961 -8.07
128.0602 C10H8+ 1 128.0621 -14.14
129.0697 C10H9+ 1 129.0699 -1.75
131.0838 C10H11+ 1 131.0855 -12.98
132.0579 C9H8O+ 1 132.057 6.69
133.0634 C9H9O+ 1 133.0648 -10.66
133.1013 C10H13+ 1 133.1012 1.09
135.0793 C9H11O+ 1 135.0804 -8.32
136.0831 C8[13]CH11O+ 1 136.0843 -9.12
137.0591 C8H9O2+ 1 137.0597 -4.62
137.095 C9H13O+ 1 137.0961 -7.91
139.0744 C8H11O2+ 1 139.0754 -6.93
141.0688 C11H9+ 1 141.0699 -7.34
143.0846 C11H11+ 1 143.0855 -6.77
144.0571 C10H8O+ 1 144.057 0.9
145.0634 C10H9O+ 1 145.0648 -9.28
145.101 C11H13+ 1 145.1012 -1.53
146.0698 C10H10O+ 1 146.0726 -19.3
147.0793 C10H11O+ 1 147.0804 -7.78
148.082 C9[13]CH11O+ 1 148.0843 -15.8
149.0939 C10H13O+ 1 149.0961 -14.79
151.0737 C9H11O2+ 1 151.0754 -10.87
153.0902 C9H13O2+ 1 153.091 -4.97
155.0848 C12H11+ 1 155.0855 -4.45
157.063 C11H9O+ 1 157.0648 -11.37
157.0999 C12H13+ 1 157.1012 -7.86
158.0713 C11H10O+ 1 158.0726 -8.54
159.0798 C11H11O+ 1 159.0804 -4.29
160.0842 C10[13]CH11O+ 1 160.0843 -0.82
161.0946 C11H13O+ 1 161.0961 -9.36
162.097 C10[13]CH13O+ 1 162.1 -18.25
163.0736 C10H11O2+ 1 163.0754 -10.81
164.0783 C9[13]CH11O2+ 1 164.0793 -5.73
165.09 C10H13O2+ 1 165.091 -5.83
167.069 C9H11O3+ 1 167.0703 -7.7
167.0819 C13H11+ 1 167.0855 -21.82
169.0631 C12H9O+ 1 169.0648 -9.83
169.1007 C13H13+ 1 169.1012 -2.54
171.0794 C12H11O+ 1 171.0804 -5.94
172.0827 C11[13]CH11O+ 1 172.0843 -9.77
173.0948 C12H13O+ 1 173.0961 -7.56
174.0983 C11[13]CH13O+ 1 174.1 -10.02
175.0723 C11H11O2+ 1 175.0754 -17.27
175.1079 C12H15O+ 1 175.1117 -21.84
177.0905 C11H13O2+ 1 177.091 -3.04
179.0842 C14H11+ 1 179.0855 -7.5
181.0629 C13H9O+ 1 181.0648 -10.66
181.085 C10H13O3+ 1 181.0859 -5.35
181.0977 C14H13+ 1 181.1012 -18.98
182.0703 C13H10O+ 1 182.0726 -12.57
183.0781 C13H11O+ 1 183.0804 -12.95
183.0998 C10H15O3+ 1 183.1016 -9.6
183.1154 C14H15+ 1 183.1168 -7.6
184.0861 C13H12O+ 1 184.0883 -11.58
185.0589 C12H9O2+ 1 185.0597 -4.56
185.0947 C13H13O+ 1 185.0961 -7.75
186.1025 C13H14O+ 1 186.1039 -7.56
187.0746 C12H11O2+ 1 187.0754 -3.84
187.11 C13H15O+ 1 187.1117 -9.36
188.0797 C11[13]CH11O2+ 1 188.0793 2.34
188.1144 C12[13]CH15O+ 1 188.1156 -6.39
189.0899 C12H13O2+ 1 189.091 -5.96
193.1018 C15H13+ 1 193.1012 3.06
195.0797 C14H11O+ 1 195.0804 -3.55
195.1018 C11H15O3+ 1 195.1016 1.08
195.1157 C15H15+ 1 195.1168 -5.9
196.0843 C14H12O+ 1 196.0883 -20.46
197.0952 C14H13O+ 1 197.0961 -4.58
198.0986 C13[13]CH13O+ 1 198.1 -7.12
199.1108 C14H15O+ 1 199.1117 -4.77
200.1145 C13[13]CH15O+ 1 200.1156 -5.75
201.0901 C13H13O2+ 1 201.091 -4.48
201.1255 C14H17O+ 1 201.1274 -9.34
203.1052 C13H15O2+ 1 203.1067 -7.1
204.0911 C16H12+ 1 204.0934 -11.02
205.0983 C16H13+ 1 205.1012 -14.22
207.0803 C15H11O+ 1 207.0804 -0.84
207.1151 C16H15+ 1 207.1168 -8.44
208.0876 C15H12O+ 1 208.0883 -3.22
209.0953 C15H13O+ 1 209.0961 -3.69
209.1339 C16H17+ 2 209.1325 6.91
210.1034 C15H14O+ 1 210.1039 -2.4
211.0765 C14H11O2+ 1 211.0754 5.32
211.111 C15H15O+ 1 211.1117 -3.54
212.1175 C15H16O+ 1 212.1196 -9.53
213.0901 C14H13O2+ 1 213.091 -4.23
213.1262 C15H17O+ 1 213.1274 -5.43
214.0959 C14H14O2+ 1 214.0988 -13.9
214.1307 C14[13]CH17O+ 1 214.1313 -2.61
215.1059 C14H15O2+ 1 215.1067 -3.56
215.1406 C15H19O+ 1 215.143 -11.47
216.1085 C13[13]CH15O2+ 1 216.1106 -9.67
217.1022 C17H13+ 2 217.1012 4.72
219.1173 C17H15+ 2 219.1168 2.09
221.0949 C16H13O+ 1 221.0961 -5.26
221.132 C17H17+ 1 221.1325 -2.05
222.1021 C16H14O+ 1 222.1039 -7.99
223.1101 C16H15O+ 1 223.1117 -7.16
224.1147 C15[13]CH15O+ 1 224.1156 -4.14
225.0914 C15H13O2+ 1 225.091 1.78
225.1261 C16H17O+ 1 225.1274 -5.8
226.1323 C16H18O+ 1 226.1352 -12.85
227.1045 C15H15O2+ 1 227.1067 -9.38
227.1424 C16H19O+ 1 227.143 -2.96
228.1464 C15[13]CH19O+ 1 228.1469 -2.22
229.1228 C15H17O2+ 1 229.1223 2.23
230.1125 C11H18O5+ 2 230.1149 -10.12
232.0865 C17H12O+ 1 232.0883 -7.66
232.1221 C18H16+ 1 232.1247 -10.99
233.0943 C17H13O+ 1 233.0961 -7.76
233.1281 C18H17+ 1 233.1325 -18.97
234.1031 C17H14O+ 1 234.1039 -3.34
235.1104 C17H15O+ 1 235.1117 -5.53
235.1531 C11H23O5+ 2 235.154 -3.98
236.1167 C16[13]CH15O+ 1 236.1156 4.43
237.1264 C17H17O+ 1 237.1274 -4.25
238.0987 C16H14O2+ 1 238.0988 -0.4
238.1323 C16[13]CH17O+ 1 238.1313 4.19
239.1055 C16H15O2+ 1 239.1067 -4.79
239.1419 C17H19O+ 1 239.143 -4.67
240.1106 C16H16O2+ 1 240.1145 -16.24
240.146 C16[13]CH19O+ 1 240.1469 -4.11
241.1196 C16H17O2+ 1 241.1223 -11.19
241.16 C17H21O+ 1 241.1587 5.24
243.1152 C19H15+ 1 243.1168 -6.69
243.1379 C16H19O2+ 1 243.138 -0.22
245.0959 C18H13O+ 1 245.0961 -0.77
245.1304 C19H17+ 1 245.1325 -8.55
246.1025 C18H14O+ 1 246.1039 -5.76
247.1096 C18H15O+ 1 247.1117 -8.75
247.147 C19H19+ 1 247.1481 -4.73
248.1188 C18H16O+ 1 248.1196 -3.08
249.1266 C18H17O+ 1 249.1274 -3.08
250.0976 C17H14O2+ 1 250.0988 -4.75
250.1321 C17[13]CH17O+ 1 250.1313 3.34
251.1057 C17H15O2+ 1 251.1067 -3.95
251.1435 C18H19O+ 1 251.143 1.99
252.1482 C18H20O+ 1 252.1509 -10.58
253.1214 C17H17O2+ 1 253.1223 -3.71
253.1586 C18H21O+ 1 253.1587 -0.48
254.1242 C16[13]CH17O2+ 1 254.1262 -8.05
254.1623 C17[13]CH21O+ 1 254.1626 -1.09
255.137 C17H19O2+ 1 255.138 -3.7
255.1739 C18H23O+ 1 255.1743 -1.78
256.1402 C16[13]CH19O2+ 1 256.1419 -6.44
259.1117 C19H15O+ 1 259.1117 -0.22
259.1279 C16H19O3+ 1 259.1329 -19.36
260.1211 C19H16O+ 1 260.1196 5.92
261.1268 C19H17O+ 1 261.1274 -2.29
262.1351 C19H18O+ 1 262.1352 -0.51
263.1421 C19H19O+ 1 263.143 -3.41
264.1114 C18H16O2+ 1 264.1145 -11.58
264.1492 C19H20O+ 1 264.1509 -6.13
265.119 C18H17O2+ 1 265.1223 -12.35
265.1589 C19H21O+ 1 265.1587 0.65
266.1285 C17[13]CH17O2+ 1 266.1262 8.75
266.1612 C18[13]CH21O+ 1 266.1626 -5.26
267.1375 C18H19O2+ 1 267.138 -1.63
267.1734 C19H23O+ 1 267.1743 -3.45
268.14 C17[13]CH19O2+ 1 268.1419 -6.99
268.1796 C18[13]CH23O+ 1 268.1782 5.02
269.1527 C18H21O2+ 1 269.1536 -3.52
272.1181 C20H16O+ 1 272.1196 -5.54
273.1214 C20H17O+ 1 273.1274 -22.01
275.1429 C20H19O+ 1 275.143 -0.6
276.1188 C19H16O2+ 1 276.1145 15.56
276.1458 C19[13]CH19O+ 1 276.1469 -4.21
277.1177 C19H17O2+ 1 277.1223 -16.71
277.1583 C20H21O+ 1 277.1587 -1.52
278.1274 C19H18O2+ 1 278.1301 -9.98
278.1613 C19[13]CH21O+ 1 278.1626 -4.78
279.1383 C19H19O2+ 1 279.138 1.28
279.1632 C18[13]C2H21O+ 1 279.1659 -9.97
280.144 C19H20O2+ 1 280.1458 -6.49
281.1532 C19H21O2+ 1 281.1536 -1.57
282.1583 C18[13]CH21O2+ 1 282.1575 2.97
283.1683 C19H23O2+ 1 283.1693 -3.42
284.17 C18[13]CH23O2+ 1 284.1732 -10.99
287.1436 C21H19O+ 1 287.143 2.04
288.1475 C20[13]CH19O+ 1 288.1469 1.79
290.1293 C20H18O2+ 1 290.1301 -2.95
292.1448 C20H20O2+ 1 292.1458 -3.53
293.1529 C20H21O2+ 1 293.1536 -2.49
294.1564 C19[13]CH21O2+ 1 294.1575 -3.87
295.1694 C20H23O2+ 1 295.1693 0.32
296.1716 C19[13]CH23O2+ 1 296.1732 -5.32
297.1493 C19H21O3+ 1 297.1485 2.75
297.1794 C20H25O2+ 1 297.1849 -18.4
298.1543 C18[13]CH21O3+ 1 298.1524 6.46
299.1623 C19H23O3+ 1 299.1642 -6.11
305.1535 C21H21O2+ 1 305.1536 -0.36
306.157 C20[13]CH21O2+ 1 306.1575 -1.73
307.1635 C21H23O2+ 1 307.1693 -18.6
311.1653 C20H23O3+ 1 311.1642 3.68
312.1664 C19[13]CH23O3+ 1 312.1681 -5.32
313.1794 C20H25O3+ 1 313.1798 -1.29
314.182 C19[13]CH25O3+ 1 314.1837 -5.34
315.196 C20H27O3+ 1 315.1955 1.71
323.1648 C21H23O3+ 1 323.1642 1.91
324.168 C20[13]CH23O3+ 1 324.1681 -0.2
325.1741 C21H25O3+ 1 325.1798 -17.63
341.1753 C21H25O4+ 1 341.1747 1.71
342.1782 C20[13]CH25O4+ 1 342.1786 -1.2
343.1901 C21H27O4+ 1 343.1904 -0.9
344.1939 C20[13]CH27O4+ 1 344.1943 -1.26
359.1873 C21H27O5+ 1 359.1853 5.62
360.1895 C20[13]CH27O5+ 1 360.1892 0.89
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
55.0537 436 12
57.0332 304 8
67.0533 432 12
69.0328 308 8
71.0492 372 10
79.056 316 8
81.0689 940 26
85.0652 300 8
93.0696 936 26
95.0858 780 22
97.0647 340 9
101.0585 440 12
107.0864 352 9
109.0658 464 13
111.0824 316 8
117.0691 992 28
119.0856 1276 36
121.0639 5088 144
122.0672 480 13
123.0791 1600 45
125.0582 488 13
125.0951 640 18
128.0602 348 9
129.0697 380 10
131.0838 1024 29
132.0579 420 11
133.0634 1040 29
133.1013 300 8
135.0793 7536 213
136.0831 440 12
137.0591 708 20
137.095 960 27
139.0744 1560 44
141.0688 544 15
143.0846 700 19
144.0571 348 9
145.0634 1648 46
145.101 356 10
146.0698 660 18
147.0793 35268 999
148.082 2768 78
149.0939 680 19
151.0737 580 16
153.0902 2388 67
155.0848 460 13
157.063 388 10
157.0999 656 18
158.0713 744 21
159.0798 12528 354
160.0842 1368 38
161.0946 5752 162
162.097 552 15
163.0736 3448 97
164.0783 460 13
165.09 764 21
167.069 452 12
167.0819 460 13
169.0631 392 11
169.1007 360 10
171.0794 16476 466
172.0827 2324 65
173.0948 11840 335
174.0983 788 22
175.0723 420 11
175.1079 604 17
177.0905 700 19
179.0842 1312 37
181.0629 368 10
181.085 1052 29
181.0977 596 16
182.0703 720 20
183.0781 1500 42
183.0998 1656 46
183.1154 336 9
184.0861 1256 35
185.0589 696 19
185.0947 3224 91
186.1025 1104 31
187.0746 5076 143
187.11 5268 149
188.0797 684 19
188.1144 832 23
189.0899 1736 49
193.1018 632 17
195.0797 1736 49
195.1018 368 10
195.1157 472 13
196.0843 648 18
197.0952 12564 355
198.0986 1604 45
199.1108 7368 208
200.1145 1244 35
201.0901 300 8
201.1255 792 22
203.1052 556 15
204.0911 356 10
205.0983 336 9
207.0803 300 8
207.1151 356 10
208.0876 1612 45
209.0953 5588 158
209.1339 804 22
210.1034 1552 43
211.0765 352 9
211.111 5912 167
212.1175 2328 65
213.0901 956 27
213.1262 3672 104
214.0959 308 8
214.1307 660 18
215.1059 2276 64
215.1406 304 8
216.1085 324 9
217.1022 356 10
219.1173 860 24
221.0949 3136 88
221.132 360 10
222.1021 3920 111
223.1101 6252 177
224.1147 1540 43
225.0914 664 18
225.1261 5408 153
226.1323 1720 48
227.1045 896 25
227.1424 3572 101
228.1464 648 18
229.1228 308 8
230.1125 300 8
232.0865 424 12
232.1221 384 10
233.0943 612 17
233.1281 452 12
234.1031 1028 29
235.1104 5044 142
235.1531 444 12
236.1167 1240 35
237.1264 18868 534
238.0987 708 20
238.1323 3616 102
239.1055 3528 99
239.1419 6228 176
240.1106 1232 34
240.146 1304 36
241.1196 1340 37
241.16 316 8
243.1152 340 9
243.1379 412 11
245.0959 344 9
245.1304 488 13
246.1025 808 22
247.1096 884 25
247.147 600 16
248.1188 2172 61
249.1266 5528 156
250.0976 516 14
250.1321 1708 48
251.1057 364 10
251.1435 2388 67
252.1482 1544 43
253.1214 6856 194
253.1586 2848 80
254.1242 1636 46
254.1623 572 16
255.137 6920 196
255.1739 568 16
256.1402 1136 32
259.1117 572 16
259.1279 356 10
260.1211 628 17
261.1268 3280 92
262.1351 2952 83
263.1421 8520 241
264.1114 316 8
264.1492 5164 146
265.119 1476 41
265.1589 13916 394
266.1285 380 10
266.1612 3612 102
267.1375 7692 217
267.1734 1784 50
268.14 1512 42
268.1796 440 12
269.1527 672 19
272.1181 1152 32
273.1214 516 14
275.1429 1764 49
276.1188 488 13
276.1458 484 13
277.1177 644 18
277.1583 7896 223
278.1274 352 9
278.1613 1008 28
279.1383 1296 36
279.1632 308 8
280.144 768 21
281.1532 4088 115
282.1583 1196 33
283.1683 1776 50
284.17 316 8
287.1436 2012 56
288.1475 644 18
290.1293 364 10
292.1448 1340 37
293.1529 3900 110
294.1564 636 18
295.1694 9952 281
296.1716 1852 52
297.1493 2808 79
297.1794 424 12
298.1543 568 16
299.1623 444 12
305.1535 4752 134
306.157 1304 36
307.1635 308 8
311.1653 2132 60
312.1664 440 12
313.1794 5920 167
314.182 1368 38
315.196 1064 30
323.1648 7488 212
324.168 1648 46
325.1741 564 15
341.1753 6004 170
342.1782 1828 51
343.1901 2136 60
344.1939 436 12
359.1873 1320 37
360.1895 368 10
//
