ACCESSION: MSBNK-Athens_Univ-AU219605
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 7.170 min
AC$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 359.1875
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$SPLASH: splash10-05fs-0940000000-a9c08e5a06f9684fb000
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.69
117.0691 C9H9+ 1 117.0699 -6.47
119.0859 C9H11+ 1 119.0855 3
121.0655 C8H9O+ 1 121.0648 6.04
127.0561 C10H7+ 1 127.0542 14.37
128.0622 C10H8+ 1 128.0621 1.54
129.0694 C10H9+ 1 129.0699 -3.63
131.0489 C9H7O+ 1 131.0491 -1.93
131.0861 C10H11+ 1 131.0855 4.74
132.0572 C9H8O+ 1 132.057 2.13
133.063 C9H9O+ 1 133.0648 -13.18
133.1024 C10H13+ 1 133.1012 9.09
135.0803 C9H11O+ 1 135.0804 -1.16
141.0698 C11H9+ 1 141.0699 -0.65
142.0764 C11H10+ 1 142.0777 -9.22
143.086 C11H11+ 1 143.0855 3.17
144.0573 C10H8O+ 1 144.057 2.53
145.0645 C10H9O+ 1 145.0648 -1.88
145.1013 C11H13+ 1 145.1012 0.95
146.0734 C10H10O+ 1 146.0726 5.7
147.0808 C10H11O+ 1 147.0804 2.14
148.0842 C9[13]CH11O+ 1 148.0843 -1.19
152.0617 C12H8+ 1 152.0621 -2.05
153.0694 C12H9+ 1 153.0699 -2.99
154.0767 C12H10+ 1 154.0777 -6.47
155.0862 C12H11+ 1 155.0855 4.29
156.0911 C12H12+ 1 156.0934 -14.61
157.0655 C11H9O+ 1 157.0648 4.83
157.1008 C12H13+ 1 157.1012 -2.1
158.0731 C11H10O+ 1 158.0726 2.99
159.0811 C11H11O+ 1 159.0804 4.05
160.0873 C11H12O+ 1 160.0883 -5.99
161.0964 C11H13O+ 1 161.0961 1.67
162.1021 C11H14O+ 1 162.1039 -11.03
163.0779 C10H11O2+ 1 163.0754 15.51
165.0714 C13H9+ 1 165.0699 9.18
166.0771 C13H10+ 1 166.0777 -3.91
167.0849 C13H11+ 1 167.0855 -3.99
168.0578 C12H8O+ 1 168.057 4.95
169.0648 C12H9O+ 1 169.0648 -0.05
169.1007 C13H13+ 1 169.1012 -3.11
170.0724 C12H10O+ 1 170.0726 -1.19
171.0804 C12H11O+ 1 171.0804 -0.43
172.0858 C11[13]CH11O+ 1 172.0843 8.44
173.0963 C12H13O+ 1 173.0961 1.16
174.1001 C12H14O+ 1 174.1039 -22.07
178.0781 C14H10+ 1 178.0777 2.42
179.0857 C14H11+ 1 179.0855 1.13
180.0923 C14H12+ 1 180.0934 -6
181.0651 C13H9O+ 1 181.0648 1.61
181.1025 C14H13+ 2 181.1012 7.55
182.0729 C13H10O+ 1 182.0726 1.34
183.0796 C13H11O+ 1 183.0804 -4.73
184.089 C13H12O+ 1 184.0883 4.09
185.0595 C12H9O2+ 1 185.0597 -1.25
185.0958 C13H13O+ 1 185.0961 -1.35
186.102 C13H14O+ 1 186.1039 -10.36
187.0763 C12H11O2+ 1 187.0754 5.13
187.1117 C13H15O+ 1 187.1117 0.02
189.0719 C15H9+ 2 189.0699 10.56
189.0936 C12H13O2+ 1 189.091 13.46
190.0761 C15H10+ 1 190.0777 -8.43
191.0857 C15H11+ 1 191.0855 1.13
192.0933 C15H12+ 1 192.0934 -0.5
193.1024 C15H13+ 2 193.1012 6.2
194.0749 C14H10O+ 1 194.0726 11.56
194.1095 C15H14+ 1 194.109 2.81
195.081 C14H11O+ 1 195.0804 2.72
195.1174 C15H15+ 1 195.1168 2.9
196.0894 C14H12O+ 1 196.0883 5.63
197.0962 C14H13O+ 1 197.0961 0.8
198.1031 C14H14O+ 1 198.1039 -4.17
199.1127 C14H15O+ 1 199.1117 4.86
202.0801 C16H10+ 2 202.0777 11.99
203.0871 C16H11+ 2 203.0855 7.73
204.0943 C16H12+ 2 204.0934 4.41
205.0671 C15H9O+ 1 205.0648 11.05
205.1017 C16H13+ 1 205.1012 2.61
206.073 C15H10O+ 1 206.0726 1.93
206.1089 C16H14+ 1 206.109 -0.3
207.0822 C15H11O+ 1 207.0804 8.71
207.1166 C16H15+ 1 207.1168 -1.19
208.0886 C15H12O+ 1 208.0883 1.6
209.0964 C15H13O+ 1 209.0961 1.63
209.1352 C16H17+ 2 209.1325 13.02
210.1027 C15H14O+ 1 210.1039 -5.95
211.1104 C15H15O+ 1 211.1117 -6.45
212.1184 C15H16O+ 1 212.1196 -5.31
213.1272 C15H17O+ 1 213.1274 -0.77
215.0845 C17H11+ 1 215.0855 -4.95
216.0909 C17H12+ 1 216.0934 -11.49
217.1003 C17H13+ 1 217.1012 -4.05
218.072 C16H10O+ 1 218.0726 -2.85
219.0808 C16H11O+ 1 219.0804 1.7
219.1157 C17H15+ 1 219.1168 -5.22
220.0886 C16H12O+ 1 220.0883 1.6
221.097 C16H13O+ 1 221.0961 4.28
221.1297 C17H17+ 1 221.1325 -12.77
222.1051 C16H14O+ 1 222.1039 5.27
223.111 C16H15O+ 1 223.1117 -3.52
224.0864 C15H12O2+ 1 224.0832 14.56
224.1175 C16H16O+ 1 224.1196 -9.31
225.0943 C15H13O2+ 1 225.091 14.52
225.1284 C16H17O+ 1 225.1274 4.39
227.1463 C16H19O+ 1 227.143 14.21
228.0947 C18H12+ 2 228.0934 5.73
229.1023 C18H13+ 2 229.1012 5.08
230.1108 C18H14+ 2 230.109 7.77
231.084 C17H11O+ 1 231.0804 15.56
231.1168 C18H15+ 1 231.1168 -0.04
232.0885 C17H12O+ 1 232.0883 1.13
233.0965 C17H13O+ 1 233.0961 1.65
234.1032 C17H14O+ 1 234.1039 -3.02
235.1109 C17H15O+ 1 235.1117 -3.59
236.118 C17H16O+ 1 236.1196 -6.46
237.093 C16H13O2+ 1 237.091 8.26
237.1273 C17H17O+ 1 237.1274 -0.45
238.0988 C16H14O2+ 1 238.0988 -0.23
238.1371 C17H18O+ 1 238.1352 8.07
239.1043 C16H15O2+ 1 239.1067 -9.69
239.1103 C16H15O2+ 1 239.1067 15.05
239.1435 C17H19O+ 1 239.143 2.09
245.0959 C18H13O+ 1 245.0961 -0.85
246.1022 C18H14O+ 1 246.1039 -6.89
247.1125 C18H15O+ 1 247.1117 2.99
248.1217 C18H16O+ 1 248.1196 8.74
249.1288 C18H17O+ 1 249.1274 5.56
250.1329 C18H18O+ 1 250.1352 -9.23
251.1415 C18H19O+ 1 251.143 -5.98
252.1521 C18H20O+ 1 252.1509 4.88
257.1 C19H13O+ 1 257.0961 15.29
259.1133 C19H15O+ 1 259.1117 6.14
261.1268 C19H17O+ 1 261.1274 -2.16
262.1007 C18H14O2+ 1 262.0988 6.98
262.1384 C19H18O+ 1 262.1352 12.24
263.143 C19H19O+ 1 263.143 -0.29
265.1598 C19H21O+ 1 265.1587 4.25
275.1441 C20H19O+ 1 275.143 3.75
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
115.0545 1512 132
117.0691 828 72
119.0859 2092 183
121.0655 2932 256
127.0561 412 36
128.0622 2088 182
129.0694 1900 166
131.0489 900 78
131.0861 1324 115
132.0572 2036 178
133.063 488 42
133.1024 448 39
135.0803 1252 109
141.0698 1796 157
142.0764 836 73
143.086 1240 108
144.0573 1864 163
145.0645 4648 407
145.1013 552 48
146.0734 3080 269
147.0808 11408 999
148.0842 1140 99
152.0617 928 81
153.0694 1768 154
154.0767 508 44
155.0862 820 71
156.0911 396 34
157.0655 1192 104
157.1008 316 27
158.0731 3952 346
159.0811 6812 596
160.0873 1212 106
161.0964 2440 213
162.1021 368 32
163.0779 548 47
165.0714 1580 138
166.0771 656 57
167.0849 1084 94
168.0578 440 38
169.0648 1216 106
169.1007 632 55
170.0724 1088 95
171.0804 10548 923
172.0858 2128 186
173.0963 3032 265
174.1001 576 50
178.0781 1248 109
179.0857 2568 224
180.0923 824 72
181.0651 2132 186
181.1025 604 52
182.0729 2420 211
183.0796 2732 239
184.089 1552 135
185.0595 404 35
185.0958 1668 146
186.102 788 69
187.0763 348 30
187.1117 820 71
189.0719 468 40
189.0936 392 34
190.0761 588 51
191.0857 1148 100
192.0933 732 64
193.1024 1432 125
194.0749 1204 105
194.1095 476 41
195.081 3148 275
195.1174 404 35
196.0894 2692 235
197.0962 3548 310
198.1031 924 80
199.1127 456 39
202.0801 348 30
203.0871 588 51
204.0943 864 75
205.0671 412 36
205.1017 792 69
206.073 540 47
206.1089 452 39
207.0822 2036 178
207.1166 868 76
208.0886 3216 281
209.0964 3336 292
209.1352 320 28
210.1027 2284 200
211.1104 1784 156
212.1184 1380 120
213.1272 444 38
215.0845 712 62
216.0909 324 28
217.1003 540 47
218.072 348 30
219.0808 1320 115
219.1157 604 52
220.0886 692 60
221.097 3124 273
221.1297 304 26
222.1051 5808 508
223.111 3592 314
224.0864 500 43
224.1175 912 79
225.0943 316 27
225.1284 880 77
227.1463 412 36
228.0947 312 27
229.1023 564 49
230.1108 376 32
231.084 788 69
231.1168 420 36
232.0885 1092 95
233.0965 1744 152
234.1032 1852 162
235.1109 1608 140
236.118 864 75
237.093 324 28
237.1273 2156 188
238.0988 732 64
238.1371 820 71
239.1043 324 28
239.1103 308 26
239.1435 588 51
245.0959 704 61
246.1022 696 60
247.1125 1484 129
248.1217 1660 145
249.1288 2468 216
250.1329 660 57
251.1415 508 44
252.1521 484 42
257.1 380 33
259.1133 348 30
261.1268 600 52
262.1007 308 26
262.1384 340 29
263.143 572 50
265.1598 836 73
275.1441 308 26
//
