ACCESSION: MSBNK-Athens_Univ-AU219608
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.729 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 416.2526
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$SPLASH: splash10-02fw-0493000000-63c9aef70bc5785a7a24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0654 C8H9O+ 1 121.0648 4.7
123.0818 C8H11O+ 1 123.0804 11.33
135.0812 C9H11O+ 1 135.0804 5.31
137.0952 C9H13O+ 1 137.0961 -6.77
139.0759 C8H11O2+ 1 139.0754 4.2
147.081 C10H11O+ 1 147.0804 3.99
148.0852 C10H12O+ 1 148.0883 -20.8
153.0901 C9H13O2+ 1 153.091 -5.76
159.0812 C11H11O+ 1 159.0804 4.71
161.0971 C11H13O+ 1 161.0961 6.09
163.0762 C10H11O2+ 1 163.0754 5.18
171.0814 C12H11O+ 1 171.0804 5.89
173.0982 C12H13O+ 1 173.0961 11.99
181.0862 C10H13O3+ 1 181.0859 1.61
183.1019 C10H15O3+ 1 183.1016 1.62
185.0976 C13H13O+ 1 185.0961 8.22
187.0772 C12H11O2+ 1 187.0754 9.79
187.1131 C13H15O+ 1 187.1117 7.22
189.0912 C12H13O2+ 1 189.091 0.96
197.0975 C14H13O+ 1 197.0961 7.12
199.1133 C14H15O+ 1 199.1117 7.85
209.0978 C15H13O+ 1 209.0961 8.01
211.114 C15H15O+ 1 211.1117 10.58
213.0923 C14H13O2+ 1 213.091 6.13
213.1303 C15H17O+ 1 213.1274 13.78
215.1064 C14H15O2+ 1 215.1067 -1.41
221.0962 C16H13O+ 1 221.0961 0.54
223.111 C16H15O+ 1 223.1117 -3.24
224.119 C16H16O+ 1 224.1196 -2.54
225.1298 C16H17O+ 1 225.1274 10.88
227.1077 C15H15O2+ 1 227.1067 4.66
227.1437 C16H19O+ 1 227.143 3.11
235.1114 C17H15O+ 1 235.1117 -1.3
237.1284 C17H17O+ 1 237.1274 4.31
238.1329 C16[13]CH17O+ 1 238.1313 6.58
239.1068 C16H15O2+ 1 239.1067 0.62
239.1438 C17H19O+ 1 239.143 3.27
240.1453 C17H20O+ 1 240.1509 -23.1
241.1241 C16H17O2+ 1 241.1223 7.31
249.1284 C18H17O+ 1 249.1274 4.02
251.1417 C18H19O+ 1 251.143 -5.3
253.1243 C17H17O2+ 1 253.1223 7.99
253.1599 C18H21O+ 1 253.1587 4.84
254.1646 C18H22O+ 1 254.1665 -7.36
255.1407 C17H19O2+ 1 255.138 10.69
256.1426 C17H20O2+ 1 256.1458 -12.47
261.1273 C19H17O+ 1 261.1274 -0.36
262.1331 C19H18O+ 1 262.1352 -8.24
263.145 C19H19O+ 1 263.143 7.52
264.1503 C19H20O+ 1 264.1509 -2.02
265.1238 C18H17O2+ 1 265.1223 5.8
265.1604 C19H21O+ 1 265.1587 6.61
266.1644 C18[13]CH21O+ 1 266.1626 6.87
267.1391 C18H19O2+ 1 267.138 4.43
267.1793 C19H23O+ 1 267.1743 18.63
268.1432 C17[13]CH19O2+ 1 268.1419 4.87
275.1441 C20H19O+ 1 275.143 3.83
277.1598 C20H21O+ 1 277.1587 4.17
278.1643 C20H22O+ 1 278.1665 -8.03
279.1406 C19H19O2+ 1 279.138 9.54
281.1543 C19H21O2+ 1 281.1536 2.41
283.1701 C19H23O2+ 1 283.1693 3.12
284.1721 C19H24O2+ 1 284.1771 -17.54
287.1451 C21H19O+ 1 287.143 7.13
288.1464 C21H20O+ 1 288.1509 -15.33
293.1564 C20H21O2+ 1 293.1536 9.68
294.156 C20H22O2+ 1 294.1614 -18.42
295.1712 C20H23O2+ 1 295.1693 6.71
296.1769 C19[13]CH23O2+ 1 296.1732 12.53
297.1523 C19H21O3+ 1 297.1485 12.88
305.1561 C21H21O2+ 1 305.1536 8.2
306.1615 C21H22O2+ 1 306.1614 0.33
311.1665 C20H23O3+ 1 311.1642 7.48
312.1698 C20H24O3+ 1 312.172 -7.04
313.1821 C20H25O3+ 1 313.1798 7.28
314.186 C19[13]CH25O3+ 1 314.1837 7.34
323.1669 C21H23O3+ 1 323.1642 8.51
324.1707 C20[13]CH23O3+ 1 324.1681 8.12
341.1776 C21H25O4+ 1 341.1747 8.34
342.1823 C20[13]CH25O4+ 1 342.1786 10.81
359.191 C21H27O5+ 1 359.1853 15.95
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
121.0654 432 81
123.0818 304 57
135.0812 1556 293
137.0952 524 98
139.0759 356 67
147.081 4400 829
148.0852 556 104
153.0901 744 140
159.0812 1168 220
161.0971 1384 260
163.0762 552 104
171.0814 2440 459
173.0982 1188 223
181.0862 584 110
183.1019 676 127
185.0976 452 85
187.0772 880 165
187.1131 976 183
189.0912 444 83
197.0975 1848 348
199.1133 1364 257
209.0978 800 150
211.114 592 111
213.0923 324 61
213.1303 728 137
215.1064 408 76
221.0962 596 112
223.111 560 105
224.119 380 71
225.1298 680 128
227.1077 412 77
227.1437 816 153
235.1114 844 159
237.1284 3100 584
238.1329 892 168
239.1068 632 119
239.1438 976 183
240.1453 304 57
241.1241 368 69
249.1284 408 76
251.1417 568 107
253.1243 1360 256
253.1599 780 147
254.1646 360 67
255.1407 1700 320
256.1426 436 82
261.1273 884 166
262.1331 600 113
263.145 2616 493
264.1503 1008 189
265.1238 328 61
265.1604 3732 703
266.1644 872 164
267.1391 2952 556
267.1793 448 84
268.1432 972 183
275.1441 456 85
277.1598 2256 425
278.1643 600 113
279.1406 340 64
281.1543 1460 275
283.1701 1044 196
284.1721 408 76
287.1451 1156 217
288.1464 500 94
293.1564 1464 275
294.156 368 69
295.1712 3684 694
296.1769 944 177
297.1523 748 140
305.1561 2228 419
306.1615 848 159
311.1665 592 111
312.1698 312 58
313.1821 3688 695
314.186 892 168
323.1669 3540 667
324.1707 1004 189
341.1776 5300 999
342.1823 988 186
359.191 1504 283
//
