ACCESSION: MSBNK-Athens_Univ-AU219602
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2196
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: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
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 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$CHROMATOGRAPHY: RETENTION_TIME 7.161 min
AC$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 359.1872
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 1.99.10
PK$SPLASH: splash10-00r5-0493000000-ae479d92cc77796a5177
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0867 C9H11+ 1 119.0855 10.14
121.0658 C8H9O+ 1 121.0648 7.96
123.0806 C8H11O+ 1 123.0804 1.04
125.0954 C8H13O+ 1 125.0961 -5.27
133.0644 C9H9O+ 1 133.0648 -3.03
135.0804 C9H11O+ 1 135.0804 -0.5
137.0589 C8H9O2+ 1 137.0597 -5.92
137.096 C9H13O+ 1 137.0961 -0.7
139.0759 C8H11O2+ 1 139.0754 4.16
145.0655 C10H9O+ 1 145.0648 4.96
147.0807 C10H11O+ 1 147.0804 1.92
148.0841 C9[13]CH11O+ 1 148.0843 -1.87
151.0761 C9H11O2+ 1 151.0754 5.07
153.0913 C9H13O2+ 1 153.091 2.08
159.0803 C11H11O+ 1 159.0804 -0.72
161.096 C11H13O+ 1 161.0961 -0.87
162.1012 C11H14O+ 1 162.1039 -16.63
163.0763 C10H11O2+ 1 163.0754 5.85
165.0913 C10H13O2+ 1 165.091 1.72
171.0809 C12H11O+ 1 171.0804 2.96
172.0843 C12H12O+ 1 172.0883 -22.9
173.0963 C12H13O+ 1 173.0961 1.09
174.0997 C12H14O+ 1 174.1039 -24.03
175.1132 C12H15O+ 1 175.1117 8.22
177.092 C11H13O2+ 1 177.091 5.4
181.0866 C10H13O3+ 1 181.0859 3.63
183.0804 C13H11O+ 1 183.0804 -0.15
183.1028 C10H15O3+ 1 183.1016 6.5
184.1054 C10H16O3+ 1 184.1094 -21.82
185.0974 C13H13O+ 1 185.0961 6.85
187.0761 C12H11O2+ 1 187.0754 3.85
187.1127 C13H15O+ 1 187.1117 5.33
188.0793 C12H12O2+ 1 188.0832 -20.76
188.1155 C13H16O+ 1 188.1196 -21.64
189.0904 C12H13O2+ 1 189.091 -3.07
195.0816 C14H11O+ 1 195.0804 6.16
197.0963 C14H13O+ 1 197.0961 1.09
198.1035 C14H14O+ 1 198.1039 -2.15
199.1124 C14H15O+ 1 199.1117 3.47
200.1156 C14H16O+ 1 200.1196 -19.82
201.0912 C13H13O2+ 1 201.091 1.01
203.1084 C13H15O2+ 1 203.1067 8.4
209.0979 C15H13O+ 1 209.0961 8.72
211.1119 C15H15O+ 1 211.1117 0.95
213.0951 C14H13O2+ 1 213.091 19.21
213.128 C15H17O+ 1 213.1274 2.77
214.1311 C15H18O+ 1 214.1352 -19.19
215.1068 C14H15O2+ 1 215.1067 0.54
221.0956 C16H13O+ 1 221.0961 -2.24
222.1041 C16H14O+ 1 222.1039 0.77
223.1113 C16H15O+ 1 223.1117 -1.94
224.1162 C16H16O+ 1 224.1196 -15.1
225.1294 C16H17O+ 1 225.1274 8.81
226.1317 C16H18O+ 1 226.1352 -15.69
227.1058 C15H15O2+ 1 227.1067 -3.66
227.1445 C16H19O+ 1 227.143 6.4
235.113 C17H15O+ 1 235.1117 5.21
236.1155 C17H16O+ 1 236.1196 -17.15
237.1281 C17H17O+ 1 237.1274 2.93
238.1313 C16[13]CH17O+ 1 238.1313 -0.06
239.1076 C16H15O2+ 1 239.1067 3.85
239.1435 C17H19O+ 1 239.143 2.11
240.1123 C16H16O2+ 1 240.1145 -8.98
240.153 C17H20O+ 1 240.1509 8.8
241.1227 C16H17O2+ 1 241.1223 1.73
243.1386 C16H19O2+ 1 243.138 2.66
247.1142 C18H15O+ 1 247.1117 9.83
248.1187 C18H16O+ 1 248.1196 -3.69
249.1276 C18H17O+ 1 249.1274 0.72
250.1317 C18H18O+ 1 250.1352 -14.07
251.1447 C18H19O+ 1 251.143 6.56
252.1506 C18H20O+ 1 252.1509 -1.2
253.1233 C17H17O2+ 1 253.1223 4.12
253.1596 C18H21O+ 1 253.1587 3.63
254.1265 C17H18O2+ 1 254.1301 -14.18
254.1623 C18H22O+ 1 254.1665 -16.52
255.1384 C17H19O2+ 1 255.138 1.75
255.1762 C18H23O+ 1 255.1743 7.46
256.143 C17H20O2+ 1 256.1458 -10.94
259.11 C19H15O+ 1 259.1117 -6.54
261.1288 C19H17O+ 1 261.1274 5.49
262.1338 C19H18O+ 1 262.1352 -5.33
263.1069 C18H15O2+ 1 263.1067 1.09
263.1437 C19H19O+ 1 263.143 2.69
264.1496 C19H20O+ 1 264.1509 -4.62
265.1222 C18H17O2+ 1 265.1223 -0.35
265.1596 C19H21O+ 1 265.1587 3.32
266.1621 C18[13]CH21O+ 1 266.1626 -2.02
267.1392 C18H19O2+ 1 267.138 4.73
267.1744 C19H23O+ 1 267.1743 0.21
268.1415 C17[13]CH19O2+ 1 268.1419 -1.21
269.1449 C14H21O5+ 1 269.1384 24.27
275.1473 C20H19O+ 1 275.143 15.51
277.125 C19H17O2+ 1 277.1223 9.61
277.1598 C20H21O+ 1 277.1587 3.87
278.1614 C19[13]CH21O+ 1 278.1626 -4.2
279.1381 C19H19O2+ 1 279.138 0.6
280.1454 C19H20O2+ 1 280.1458 -1.43
281.1547 C19H21O2+ 1 281.1536 4.04
282.1576 C19H22O2+ 1 282.1614 -13.52
283.1347 C18H19O3+ 1 283.1329 6.38
283.1706 C19H23O2+ 1 283.1693 4.84
284.1716 C19H24O2+ 1 284.1771 -19.19
285.1847 C19H25O2+ 1 285.1849 -0.72
287.1441 C21H19O+ 1 287.143 3.74
288.1467 C21H20O+ 1 288.1509 -14.48
288.155 C21H20O+ 1 288.1509 14.17
290.127 C20H18O2+ 1 290.1301 -10.73
292.1437 C20H20O2+ 1 292.1458 -6.97
293.1553 C20H21O2+ 1 293.1536 5.87
294.1577 C20H22O2+ 1 294.1614 -12.83
295.1701 C20H23O2+ 1 295.1693 2.84
296.1745 C19[13]CH23O2+ 1 296.1732 4.45
297.1506 C19H21O3+ 1 297.1485 6.94
298.153 C19H22O3+ 1 298.1563 -11.33
299.1644 C19H23O3+ 1 299.1642 0.77
305.1545 C21H21O2+ 1 305.1536 2.99
306.1589 C20[13]CH21O2+ 1 306.1575 4.53
311.1664 C20H23O3+ 1 311.1642 7.03
312.1708 C20H24O3+ 1 312.172 -3.82
313.181 C20H25O3+ 1 313.1798 3.9
314.1831 C19[13]CH25O3+ 1 314.1837 -2.1
323.1654 C21H23O3+ 1 323.1642 3.8
324.1693 C20[13]CH23O3+ 1 324.1681 3.84
325.1748 C21H25O3+ 1 325.1798 -15.41
341.1763 C21H25O4+ 1 341.1747 4.72
342.1806 C20[13]CH25O4+ 1 342.1786 5.77
343.1843 C21H27O4+ 1 343.1904 -17.8
359.1875 C21H27O5+ 1 359.1853 6.07
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
119.0867 532 39
121.0658 908 67
123.0806 476 35
125.0954 396 29
133.0644 368 27
135.0804 2668 197
137.0589 380 28
137.096 812 60
139.0759 1136 84
145.0655 352 26
147.0807 11676 863
148.0841 1300 96
151.0761 376 27
153.0913 1896 140
159.0803 4192 310
161.096 2320 171
162.1012 400 29
163.0763 1256 92
165.0913 780 57
171.0809 6236 461
172.0843 844 62
173.0963 3516 260
174.0997 428 31
175.1132 344 25
177.092 552 40
181.0866 2068 152
183.0804 512 37
183.1028 1720 127
184.1054 308 22
185.0974 1052 77
187.0761 2392 176
187.1127 1836 135
188.0793 388 28
188.1155 444 32
189.0904 700 51
195.0816 564 41
197.0963 4092 302
198.1035 912 67
199.1124 2588 191
200.1156 536 39
201.0912 428 31
203.1084 596 44
209.0979 1792 132
211.1119 1920 141
213.0951 540 39
213.128 2432 179
214.1311 392 28
215.1068 1524 112
221.0956 940 69
222.1041 388 28
223.1113 1764 130
224.1162 572 42
225.1294 2464 182
226.1317 488 36
227.1058 524 38
227.1445 992 73
235.113 1716 126
236.1155 636 47
237.1281 8652 639
238.1313 1860 137
239.1076 2056 152
239.1435 2316 171
240.1123 424 31
240.153 400 29
241.1227 724 53
243.1386 364 26
247.1142 304 22
248.1187 344 25
249.1276 1448 107
250.1317 492 36
251.1447 1136 84
252.1506 512 37
253.1233 5076 375
253.1596 1592 117
254.1265 668 49
254.1623 552 40
255.1384 4444 328
255.1762 392 28
256.143 1148 84
259.11 348 25
261.1288 2764 204
262.1338 1248 92
263.1069 344 25
263.1437 5608 414
264.1496 2348 173
265.1222 528 39
265.1596 9876 730
266.1621 1516 112
267.1392 7808 577
267.1744 1388 102
268.1415 1888 139
269.1449 444 32
275.1473 1308 96
277.125 332 24
277.1598 6204 458
278.1614 1568 115
279.1381 872 64
280.1454 320 23
281.1547 3516 260
282.1576 696 51
283.1347 456 33
283.1706 1720 127
284.1716 420 31
285.1847 356 26
287.1441 1864 137
288.1467 352 26
288.155 368 27
290.127 316 23
292.1437 372 27
293.1553 3088 228
294.1577 712 52
295.1701 10360 766
296.1745 2360 174
297.1506 1980 146
298.153 380 28
299.1644 456 33
305.1545 5892 435
306.1589 1364 100
311.1664 2140 158
312.1708 392 28
313.181 8916 659
314.1831 1292 95
323.1654 9864 729
324.1693 2192 162
325.1748 308 22
341.1763 13508 999
342.1806 2876 212
343.1843 336 24
359.1875 3228 238
//
