ACCESSION: MSBNK-Athens_Univ-AU219611
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 1.715 min
AC$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 372.2259
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$SPLASH: splash10-0aba-0950000000-089b56cdd4da32afa945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0558 C9H7+ 1 115.0542 13.89
117.0709 C9H9+ 1 117.0699 9.11
119.0857 C9H11+ 1 119.0855 1.7
121.0663 C8H9O+ 1 121.0648 12.08
128.0628 C10H8+ 1 128.0621 5.89
129.0707 C10H9+ 1 129.0699 6.17
131.0503 C9H7O+ 1 131.0491 9.03
131.0861 C10H11+ 1 131.0855 4.48
132.0569 C9H8O+ 1 132.057 -0.61
135.0812 C9H11O+ 1 135.0804 5.86
141.0697 C11H9+ 1 141.0699 -0.92
143.0875 C11H11+ 1 143.0855 13.76
144.0566 C10H8O+ 1 144.057 -2.85
145.0647 C10H9O+ 1 145.0648 -0.39
146.0724 C10H10O+ 1 146.0726 -1.47
147.0809 C10H11O+ 1 147.0804 3.35
148.0853 C10H12O+ 1 148.0883 -20
153.0695 C12H9+ 1 153.0699 -2.36
155.0862 C12H11+ 1 155.0855 4.47
157.0654 C11H9O+ 1 157.0648 3.91
158.0729 C11H10O+ 1 158.0726 2.05
159.0808 C11H11O+ 1 159.0804 2.53
160.0854 C11H12O+ 1 160.0883 -17.67
161.0971 C11H13O+ 1 161.0961 6.39
165.0709 C13H9+ 1 165.0699 6.39
166.0769 C13H10+ 1 166.0777 -4.57
167.0857 C13H11+ 1 167.0855 1.01
169.0639 C12H9O+ 1 169.0648 -5.49
170.0721 C12H10O+ 1 170.0726 -2.82
171.0809 C12H11O+ 1 171.0804 2.91
172.0855 C12H12O+ 1 172.0883 -16.05
173.0961 C12H13O+ 1 173.0961 0.17
178.0772 C14H10+ 1 178.0777 -2.68
179.0863 C14H11+ 1 179.0855 4.18
180.0915 C14H12+ 1 180.0934 -10.06
181.0638 C13H9O+ 1 181.0648 -5.39
181.1009 C14H13+ 1 181.1012 -1.47
182.0724 C13H10O+ 1 182.0726 -1.02
183.0797 C13H11O+ 1 183.0804 -4.2
184.0873 C13H12O+ 1 184.0883 -5.08
185.0606 C12H9O2+ 1 185.0597 4.77
185.0973 C13H13O+ 1 185.0961 6.46
189.0712 C15H9+ 2 189.0699 7.03
191.086 C15H11+ 1 191.0855 2.31
193.1016 C15H13+ 1 193.1012 2.38
194.0742 C14H10O+ 1 194.0726 8.27
194.1088 C15H14+ 1 194.109 -0.78
195.0809 C14H11O+ 1 195.0804 2.52
196.0899 C14H12O+ 1 196.0883 8.46
197.0959 C14H13O+ 1 197.0961 -1.06
199.112 C14H15O+ 1 199.1117 1.22
203.0885 C9H15O5+ 2 203.0914 -14.36
204.0935 C16H12+ 1 204.0934 0.78
205.0636 C15H9O+ 1 205.0648 -5.9
205.0994 C16H13+ 1 205.1012 -8.46
207.0786 C15H11O+ 1 207.0804 -9.04
207.1189 C16H15+ 2 207.1168 9.91
208.0887 C15H12O+ 1 208.0883 1.87
209.0962 C15H13O+ 1 209.0961 0.49
210.1052 C15H14O+ 1 210.1039 6.16
211.1112 C15H15O+ 1 211.1117 -2.35
212.1224 C15H16O+ 1 212.1196 13.28
215.1098 C14H15O2+ 1 215.1067 14.55
219.0838 C16H11O+ 1 219.0804 15.45
219.1169 C17H15+ 1 219.1168 0.29
220.09 C16H12O+ 1 220.0883 8.01
221.098 C16H13O+ 1 221.0961 8.52
222.1046 C16H14O+ 1 222.1039 3.23
223.1104 C16H15O+ 1 223.1117 -6.1
224.1186 C16H16O+ 1 224.1196 -4.26
225.1276 C16H17O+ 1 225.1274 1.05
228.0931 C18H12+ 1 228.0934 -1.14
229.1034 C18H13+ 2 229.1012 9.85
231.0817 C17H11O+ 1 231.0804 5.28
232.0894 C17H12O+ 1 232.0883 4.76
233.0983 C17H13O+ 1 233.0961 9.3
233.1327 C18H17+ 2 233.1325 1.12
234.1025 C17H14O+ 1 234.1039 -6.25
235.1128 C17H15O+ 1 235.1117 4.48
236.1195 C17H16O+ 1 236.1196 -0.26
237.1278 C17H17O+ 1 237.1274 1.61
238.0985 C16H14O2+ 1 238.0988 -1.28
238.1353 C17H18O+ 1 238.1352 0.26
239.1436 C17H19O+ 1 239.143 2.28
245.0962 C18H13O+ 1 245.0961 0.43
246.105 C18H14O+ 1 246.1039 4.36
247.1125 C18H15O+ 1 247.1117 2.91
248.1189 C18H16O+ 1 248.1196 -2.56
249.1287 C18H17O+ 1 249.1274 5.45
263.1491 C19H19O+ 1 263.143 23.11
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
115.0558 420 104
117.0709 316 78
119.0857 712 176
121.0663 1180 292
128.0628 668 165
129.0707 648 160
131.0503 372 92
131.0861 576 142
132.0569 800 198
135.0812 456 113
141.0697 1124 278
143.0875 620 153
144.0566 728 180
145.0647 1856 460
146.0724 1128 279
147.0809 4028 999
148.0853 512 126
153.0695 524 129
155.0862 384 95
157.0654 416 103
158.0729 2276 564
159.0808 2272 563
160.0854 728 180
161.0971 836 207
165.0709 816 202
166.0769 408 101
167.0857 612 151
169.0639 500 124
170.0721 552 136
171.0809 3544 878
172.0855 988 245
173.0961 1216 301
178.0772 816 202
179.0863 1220 302
180.0915 468 116
181.0638 1184 293
181.1009 328 81
182.0724 1032 255
183.0797 844 209
184.0873 624 154
185.0606 412 102
185.0973 668 165
189.0712 344 85
191.086 368 91
193.1016 532 131
194.0742 492 122
194.1088 476 118
195.0809 1260 312
196.0899 888 220
197.0959 1084 268
199.112 436 108
203.0885 304 75
204.0935 304 75
205.0636 444 110
205.0994 504 124
207.0786 956 237
207.1189 336 83
208.0887 1240 307
209.0962 1432 355
210.1052 860 213
211.1112 784 194
212.1224 388 96
215.1098 348 86
219.0838 308 76
219.1169 368 91
220.09 744 184
221.098 1532 379
222.1046 1928 478
223.1104 948 235
224.1186 384 95
225.1276 572 141
228.0931 324 80
229.1034 388 96
231.0817 396 98
232.0894 372 92
233.0983 1036 256
233.1327 328 81
234.1025 820 203
235.1128 556 137
236.1195 420 104
237.1278 588 145
238.0985 436 108
238.1353 404 100
239.1436 320 79
245.0962 576 142
246.105 496 123
247.1125 992 246
248.1189 956 237
249.1287 1096 271
263.1491 320 79
//
