ACCESSION: MSBNK-Athens_Univ-AU240104
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 7.219 min
AC$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 359.185
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$SPLASH: splash10-00dj-0970000000-b26357f3b4d9730f6bfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -7.15
117.0694 C9H9+ 1 117.0699 -3.96
119.0834 C9H11+ 1 119.0855 -18.07
121.0637 C8H9O+ 1 121.0648 -8.91
122.0662 C7[13]CH9O+ 1 122.0687 -20.18
123.0795 C8H11O+ 1 123.0804 -7.57
125.0978 C8H13O+ 1 125.0961 13.47
128.0606 C10H8+ 1 128.0621 -11.01
129.0688 C10H9+ 1 129.0699 -8.42
130.0759 C10H10+ 1 130.0777 -14.03
131.0479 C9H7O+ 1 131.0491 -9.84
131.0847 C10H11+ 1 131.0855 -6.23
132.0551 C9H8O+ 1 132.057 -14.29
133.0636 C9H9O+ 1 133.0648 -9
133.0995 C10H13+ 1 133.1012 -12.43
135.079 C9H11O+ 1 135.0804 -10.69
136.0832 C8[13]CH11O+ 1 136.0843 -8.37
137.0593 C8H9O2+ 1 137.0597 -3.3
137.0937 C9H13O+ 1 137.0961 -17.57
139.0729 C8H11O2+ 1 139.0754 -17.42
141.0687 C11H9+ 1 141.0699 -8.53
142.0755 C11H10+ 1 142.0777 -15.53
143.0846 C11H11+ 1 143.0855 -6.54
144.055 C10H8O+ 1 144.057 -13.53
145.0634 C10H9O+ 1 145.0648 -9.49
145.1001 C11H13+ 1 145.1012 -7.28
146.0705 C10H10O+ 1 146.0726 -14.48
147.0793 C10H11O+ 1 147.0804 -7.87
148.0832 C9[13]CH11O+ 1 148.0843 -7.71
149.093 C10H13O+ 1 149.0961 -20.85
151.0745 C9H11O2+ 1 151.0754 -5.75
152.061 C12H8+ 1 152.0621 -6.74
153.0681 C12H9+ 1 153.0699 -11.43
153.0885 C9H13O2+ 1 153.091 -16.37
154.0771 C12H10+ 1 154.0777 -3.62
155.0834 C12H11+ 1 155.0855 -14.03
156.0911 C12H12+ 1 156.0934 -14.59
157.0625 C11H9O+ 1 157.0648 -14.6
157.101 C12H13+ 1 157.1012 -1.04
158.0713 C11H10O+ 1 158.0726 -8.55
159.079 C11H11O+ 1 159.0804 -8.82
160.0843 C10[13]CH11O+ 1 160.0843 -0.26
161.0577 C10H9O2+ 1 161.0597 -12.52
161.0941 C11H13O+ 1 161.0961 -12.63
162.0989 C10[13]CH13O+ 1 162.1 -6.49
163.074 C10H11O2+ 1 163.0754 -8.05
165.068 C13H9+ 1 165.0699 -11.59
166.074 C13H10+ 1 166.0777 -22.45
167.0841 C13H11+ 1 167.0855 -8.73
168.092 C13H12+ 1 168.0934 -7.99
169.0625 C12H9O+ 1 169.0648 -13.78
169.0987 C13H13+ 1 169.1012 -14.75
170.071 C12H10O+ 1 170.0726 -9.33
171.079 C12H11O+ 1 171.0804 -8.31
172.084 C11[13]CH11O+ 1 172.0843 -1.92
173.0946 C12H13O+ 1 173.0961 -8.8
174.0985 C11[13]CH13O+ 1 174.1 -8.76
175.0739 C11H11O2+ 1 175.0754 -8.38
177.0905 C11H13O2+ 1 177.091 -2.77
178.0774 C14H10+ 1 178.0777 -1.44
179.0844 C14H11+ 1 179.0855 -6.18
181.0635 C13H9O+ 1 181.0648 -7.19
181.1002 C14H13+ 1 181.1012 -5.15
182.0722 C13H10O+ 1 182.0726 -2.37
183.0786 C13H11O+ 1 183.0804 -10.22
183.1147 C14H15+ 1 183.1168 -11.76
184.0866 C13H12O+ 1 184.0883 -9.04
185.0611 C12H9O2+ 1 185.0597 7.64
185.0952 C13H13O+ 1 185.0961 -4.75
186.1015 C13H14O+ 1 186.1039 -13.08
187.0749 C12H11O2+ 1 187.0754 -2.44
187.1112 C13H15O+ 1 187.1117 -2.94
188.1152 C12[13]CH15O+ 1 188.1156 -2.58
189.0918 C12H13O2+ 1 189.091 4.37
190.0763 C15H10+ 1 190.0777 -7.24
191.0844 C15H11+ 1 191.0855 -5.79
192.0942 C15H12+ 1 192.0934 4.19
193.1007 C15H13+ 1 193.1012 -2.51
194.0705 C14H10O+ 1 194.0726 -10.9
194.1088 C15H14+ 1 194.109 -0.98
195.0793 C14H11O+ 1 195.0804 -5.75
195.1155 C15H15+ 1 195.1168 -7.06
196.087 C14H12O+ 1 196.0883 -6.6
197.095 C14H13O+ 1 197.0961 -5.37
198.1002 C13[13]CH13O+ 1 198.1 1.18
199.1099 C14H15O+ 1 199.1117 -9.17
200.1141 C13[13]CH15O+ 1 200.1156 -7.93
201.1246 C14H17O+ 1 201.1274 -13.69
203.084 C16H11+ 1 203.0855 -7.7
204.0918 C16H12+ 1 204.0934 -7.39
205.1002 C16H13+ 1 205.1012 -4.91
206.071 C15H10O+ 1 206.0726 -8.01
206.1073 C16H14+ 1 206.109 -8.36
207.0786 C15H11O+ 1 207.0804 -9.04
207.1146 C16H15+ 1 207.1168 -10.7
208.0869 C15H12O+ 1 208.0883 -6.41
209.0943 C15H13O+ 1 209.0961 -8.53
209.1318 C16H17+ 1 209.1325 -3.26
210.1021 C15H14O+ 1 210.1039 -8.61
210.137 C16H18+ 1 210.1403 -15.65
211.0757 C14H11O2+ 1 211.0754 1.8
211.1111 C15H15O+ 1 211.1117 -2.9
212.1162 C15H16O+ 1 212.1196 -16.03
213.0895 C14H13O2+ 1 213.091 -7.18
213.1248 C15H17O+ 1 213.1274 -12.04
214.1298 C14[13]CH17O+ 1 214.1313 -7.11
215.0875 C17H11+ 2 215.0855 9.03
215.1055 C14H15O2+ 1 215.1067 -5.21
216.0924 C17H12+ 1 216.0934 -4.58
217.1033 C17H13+ 2 217.1012 10
219.0798 C16H11O+ 1 219.0804 -2.88
219.1158 C17H15+ 1 219.1168 -4.52
220.0872 C16H12O+ 1 220.0883 -5.03
221.0947 C16H13O+ 1 221.0961 -6.08
221.1295 C17H17+ 1 221.1325 -13.54
222.1024 C16H14O+ 1 222.1039 -6.75
223.1094 C16H15O+ 1 223.1117 -10.45
224.0826 C15H12O2+ 1 224.0832 -2.57
224.1179 C15[13]CH15O+ 1 224.1156 10.19
225.0907 C15H13O2+ 1 225.091 -1.23
225.1251 C16H17O+ 1 225.1274 -10.33
226.1039 C15H14O2+ 1 226.0988 22.24
226.1302 C15[13]CH17O+ 1 226.1313 -4.89
227.1053 C15H15O2+ 1 227.1067 -5.81
227.142 C16H19O+ 1 227.143 -4.53
228.1454 C15[13]CH19O+ 1 228.1469 -6.58
229.1011 C18H13+ 1 229.1012 -0.36
230.1099 C18H14+ 2 230.109 4.07
231.0837 C17H11O+ 1 231.0804 14.11
231.1161 C18H15+ 1 231.1168 -3.15
232.0856 C17H12O+ 1 232.0883 -11.29
232.1224 C18H16+ 1 232.1247 -9.85
233.0953 C17H13O+ 1 233.0961 -3.55
233.1329 C18H17+ 2 233.1325 1.69
234.1007 C17H14O+ 1 234.1039 -13.59
234.1357 C18H18+ 1 234.1403 -19.61
235.1117 C17H15O+ 1 235.1117 -0.28
235.144 C18H19+ 1 235.1481 -17.4
236.1175 C17H16O+ 1 236.1196 -8.83
237.0901 C16H13O2+ 1 237.091 -3.82
237.1262 C17H17O+ 1 237.1274 -5.16
238.0987 C16H14O2+ 1 238.0988 -0.72
238.1321 C17H18O+ 1 238.1352 -13.07
239.105 C16H15O2+ 1 239.1067 -7.04
239.1415 C17H19O+ 1 239.143 -6.33
240.1109 C16H16O2+ 1 240.1145 -15.09
240.1481 C16[13]CH19O+ 1 240.1469 4.78
241.1256 C16H17O2+ 1 241.1223 13.66
243.1169 C19H15+ 2 243.1168 0.43
244.1214 C19H16+ 1 244.1247 -13.18
245.095 C18H13O+ 1 245.0961 -4.26
245.1322 C19H17+ 1 245.1325 -1.15
246.1006 C18H14O+ 1 246.1039 -13.5
247.1098 C18H15O+ 1 247.1117 -7.73
247.147 C19H19+ 1 247.1481 -4.66
248.1182 C18H16O+ 1 248.1196 -5.41
248.1502 C19H20+ 1 248.156 -23.38
249.1264 C18H17O+ 1 249.1274 -4.13
250.0968 C17H14O2+ 1 250.0988 -8.12
250.1324 C17[13]CH17O+ 1 250.1313 4.36
251.1419 C18H19O+ 1 251.143 -4.65
252.1484 C17[13]CH19O+ 1 252.1469 5.8
253.1218 C17H17O2+ 1 253.1223 -1.83
253.1586 C18H21O+ 1 253.1587 -0.34
255.1386 C17H19O2+ 1 255.138 2.5
257.0939 C19H13O+ 1 257.0961 -8.41
259.1128 C19H15O+ 1 259.1117 4.01
259.1524 C13H23O5+ 2 259.154 -6.05
260.1192 C19H16O+ 1 260.1196 -1.36
261.1255 C19H17O+ 1 261.1274 -7.39
262.1328 C19H18O+ 1 262.1352 -9.27
263.1038 C18H15O2+ 1 263.1067 -10.92
263.1428 C19H19O+ 1 263.143 -1.08
264.112 C18H16O2+ 1 264.1145 -9.53
264.1484 C19H20O+ 1 264.1509 -9.32
265.1219 C18H17O2+ 1 265.1223 -1.63
265.1579 C19H21O+ 1 265.1587 -3.08
266.1256 C18H18O2+ 1 266.1301 -16.9
266.1608 C18[13]CH21O+ 1 266.1626 -6.78
267.1378 C18H19O2+ 1 267.138 -0.45
267.1684 C19H23O+ 1 267.1743 -22.22
268.1415 C17[13]CH19O2+ 1 268.1419 -1.29
269.1506 C18H21O2+ 1 269.1536 -11.01
272.1175 C20H16O+ 1 272.1196 -7.47
275.1436 C20H19O+ 1 275.143 1.94
276.1484 C20H20O+ 1 276.1509 -8.91
277.1221 C19H17O2+ 1 277.1223 -0.84
277.1588 C20H21O+ 1 277.1587 0.24
278.1313 C19H18O2+ 1 278.1301 4.24
278.1609 C19[13]CH21O+ 1 278.1626 -5.98
279.1368 C19H19O2+ 1 279.138 -4.09
280.1472 C19H20O2+ 1 280.1458 5.13
281.1524 C19H21O2+ 1 281.1536 -4.37
282.1612 C19H22O2+ 1 282.1614 -0.92
290.1277 C20H18O2+ 1 290.1301 -8.29
292.1415 C20H20O2+ 1 292.1458 -14.8
293.1524 C20H21O2+ 1 293.1536 -4.1
PK$NUM_PEAK: 197
PK$PEAK: m/z int. rel.int.
115.0534 944 40
117.0694 932 39
119.0834 1648 70
121.0637 4392 187
122.0662 472 20
123.0795 680 29
125.0978 316 13
128.0606 1116 47
129.0688 1240 52
130.0759 376 16
131.0479 1064 45
131.0847 1872 79
132.0551 1104 47
133.0636 1292 55
133.0995 1012 43
135.079 3324 141
136.0832 396 16
137.0593 524 22
137.0937 304 12
139.0729 348 14
141.0687 2296 98
142.0755 608 25
143.0846 1284 54
144.055 1348 57
145.0634 5308 226
145.1001 1272 54
146.0705 2256 96
147.0793 23396 999
148.0832 2064 88
149.093 400 17
151.0745 312 13
152.061 340 14
153.0681 1120 47
153.0885 532 22
154.0771 376 16
155.0834 852 36
156.0911 316 13
157.0625 596 25
157.101 648 27
158.0713 4024 171
159.079 11656 497
160.0843 1992 85
161.0577 328 14
161.0941 4372 186
162.0989 828 35
163.074 1544 65
165.068 764 32
166.074 456 19
167.0841 1304 55
168.092 384 16
169.0625 1400 59
169.0987 1576 67
170.071 716 30
171.079 18164 775
172.084 2764 118
173.0946 8368 357
174.0985 1288 54
175.0739 456 19
177.0905 384 16
178.0774 480 20
179.0844 3112 132
181.0635 1040 44
181.1002 880 37
182.0722 2436 104
183.0786 2968 126
183.1147 696 29
184.0866 1700 72
185.0611 772 32
185.0952 4012 171
186.1015 1428 60
187.0749 2080 88
187.1112 3796 162
188.1152 528 22
189.0918 1220 52
190.0763 420 17
191.0844 784 33
192.0942 620 26
193.1007 1508 64
194.0705 764 32
194.1088 864 36
195.0793 3560 152
195.1155 920 39
196.087 2156 92
197.095 7072 301
198.1002 1480 63
199.1099 3148 134
200.1141 708 30
201.1246 420 17
203.084 328 14
204.0918 652 27
205.1002 896 38
206.071 492 21
206.1073 432 18
207.0786 1456 62
207.1146 820 35
208.0869 3380 144
209.0943 5388 230
209.1318 1004 42
210.1021 3316 141
210.137 388 16
211.0757 376 16
211.1111 4576 195
212.1162 2408 102
213.0895 356 15
213.1248 2492 106
214.1298 464 19
215.0875 300 12
215.1055 880 37
216.0924 360 15
217.1033 476 20
219.0798 768 32
219.1158 1468 62
220.0872 1360 58
221.0947 5292 225
221.1295 852 36
222.1024 9092 388
223.1094 6316 269
224.0826 776 33
224.1179 1580 67
225.0907 680 29
225.1251 3836 163
226.1039 352 15
226.1302 1016 43
227.1053 720 30
227.142 2664 113
228.1454 372 15
229.1011 396 16
230.1099 564 24
231.0837 744 31
231.1161 556 23
232.0856 572 24
232.1224 416 17
233.0953 1552 66
233.1329 444 18
234.1007 1952 83
234.1357 336 14
235.1117 3492 149
235.144 344 14
236.1175 1752 74
237.0901 376 16
237.1262 7340 313
238.0987 1048 44
238.1321 2612 111
239.105 1048 44
239.1415 3484 148
240.1109 836 35
240.1481 848 36
241.1256 352 15
243.1169 472 20
244.1214 368 15
245.095 1024 43
245.1322 364 15
246.1006 1688 72
247.1098 1868 79
247.147 536 22
248.1182 3188 136
248.1502 320 13
249.1264 5980 255
250.0968 436 18
250.1324 1624 69
251.1419 1792 76
252.1484 404 17
253.1218 1684 71
253.1586 880 37
255.1386 788 33
257.0939 360 15
259.1128 552 23
259.1524 320 13
260.1192 1068 45
261.1255 1108 47
262.1328 2384 101
263.1038 336 14
263.1428 3036 129
264.112 360 15
264.1484 2052 87
265.1219 700 29
265.1579 4644 198
266.1256 396 16
266.1608 832 35
267.1378 1124 47
267.1684 420 17
268.1415 316 13
269.1506 312 13
272.1175 1164 49
275.1436 440 18
276.1484 304 12
277.1221 636 27
277.1588 980 41
278.1313 436 18
278.1609 324 13
279.1368 360 15
280.1472 484 20
281.1524 600 25
282.1612 736 31
290.1277 596 25
292.1415 796 33
293.1524 620 26
//
