ACCESSION: MSBNK-Athens_Univ-AU240105
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.220 min
AC$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 359.1848
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$SPLASH: splash10-05fs-0950000000-1948ec4ec1bda1712e24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.91
116.061 C9H8+ 1 116.0621 -8.7
117.0685 C9H9+ 1 117.0699 -11.84
119.0844 C9H11+ 1 119.0855 -9.34
121.0637 C8H9O+ 1 121.0648 -9.15
122.069 C7[13]CH9O+ 1 122.0687 2.13
123.0791 C8H11O+ 1 123.0804 -10.91
128.0609 C10H8+ 1 128.0621 -9.24
129.0682 C10H9+ 1 129.0699 -12.75
130.0754 C10H10+ 1 130.0777 -17.33
131.0477 C9H7O+ 1 131.0491 -10.75
131.0843 C10H11+ 1 131.0855 -9.19
132.0557 C9H8O+ 1 132.057 -9.89
133.0627 C9H9O+ 1 133.0648 -15.75
133.1001 C10H13+ 1 133.1012 -7.77
135.0799 C9H11O+ 1 135.0804 -4.33
141.0687 C11H9+ 1 141.0699 -8.53
142.0751 C11H10+ 1 142.0777 -18.62
143.0838 C11H11+ 1 143.0855 -12.16
144.0558 C10H8O+ 1 144.057 -8.36
145.0633 C10H9O+ 1 145.0648 -10.25
145.0998 C11H13+ 1 145.1012 -9.75
146.0712 C10H10O+ 1 146.0726 -9.82
147.0793 C10H11O+ 1 147.0804 -7.89
148.0829 C9[13]CH11O+ 1 148.0843 -9.44
152.0605 C12H8+ 1 152.0621 -10.09
153.069 C12H9+ 1 153.0699 -5.9
154.0741 C12H10+ 1 154.0777 -23.08
155.0829 C12H11+ 1 155.0855 -16.91
157.0639 C11H9O+ 1 157.0648 -5.87
157.099 C12H13+ 1 157.1012 -13.79
158.0715 C11H10O+ 1 158.0726 -6.86
159.0789 C11H11O+ 1 159.0804 -9.89
160.0834 C10[13]CH11O+ 1 160.0843 -6.12
161.0948 C11H13O+ 1 161.0961 -8.2
162.0965 C10[13]CH13O+ 1 162.1 -21.41
163.0738 C10H11O2+ 1 163.0754 -9.31
163.1081 C11H15O+ 1 163.1117 -22.07
165.0689 C13H9+ 1 165.0699 -5.63
166.0739 C13H10+ 1 166.0777 -23.06
167.0843 C13H11+ 1 167.0855 -7.4
168.0553 C12H8O+ 1 168.057 -9.83
168.0912 C13H12+ 1 168.0934 -12.77
169.063 C12H9O+ 1 169.0648 -10.78
169.101 C13H13+ 1 169.1012 -0.83
170.0708 C12H10O+ 1 170.0726 -10.52
171.079 C12H11O+ 1 171.0804 -8.52
172.0838 C11[13]CH11O+ 1 172.0843 -3.36
173.0947 C12H13O+ 1 173.0961 -8.12
174.0974 C11[13]CH13O+ 1 174.1 -14.65
178.0775 C14H10+ 1 178.0777 -1.08
179.0839 C14H11+ 1 179.0855 -9.22
180.0904 C14H12+ 1 180.0934 -16.19
181.0628 C13H9O+ 1 181.0648 -10.88
181.0994 C14H13+ 1 181.1012 -9.63
182.0714 C13H10O+ 1 182.0726 -6.5
183.079 C13H11O+ 1 183.0804 -7.92
183.1147 C14H15+ 1 183.1168 -11.85
184.0877 C13H12O+ 1 184.0883 -3.14
185.0952 C13H13O+ 1 185.0961 -4.88
186.1016 C13H14O+ 1 186.1039 -12.68
187.0737 C12H11O2+ 1 187.0754 -9.07
187.1105 C13H15O+ 1 187.1117 -6.83
188.1154 C12[13]CH15O+ 1 188.1156 -1.16
189.0725 C15H9+ 2 189.0699 13.98
189.0917 C12H13O2+ 1 189.091 3.48
190.0764 C15H10+ 1 190.0777 -6.78
191.0838 C15H11+ 1 191.0855 -9.22
192.0918 C15H12+ 1 192.0934 -8.32
193.0995 C15H13+ 1 193.1012 -8.87
194.0714 C14H10O+ 1 194.0726 -6.21
194.1066 C15H14+ 1 194.109 -12.41
195.0791 C14H11O+ 1 195.0804 -6.75
195.1133 C15H15+ 1 195.1168 -18.05
196.0853 C14H12O+ 1 196.0883 -14.92
196.1212 C15H16+ 1 196.1247 -17.5
197.0941 C14H13O+ 1 197.0961 -10.29
198.1008 C14H14O+ 1 198.1039 -15.86
199.1115 C14H15O+ 1 199.1117 -1.16
202.0765 C16H10+ 1 202.0777 -6.17
203.0839 C16H11+ 1 203.0855 -7.87
204.0915 C16H12+ 1 204.0934 -8.84
205.0627 C15H9O+ 1 205.0648 -10.27
205.0996 C16H13+ 1 205.1012 -7.55
206.0709 C15H10O+ 1 206.0726 -8.28
206.1053 C16H14+ 1 206.109 -17.95
207.0795 C15H11O+ 1 207.0804 -4.49
207.1163 C16H15+ 1 207.1168 -2.31
208.0863 C15H12O+ 1 208.0883 -9.62
209.0945 C15H13O+ 1 209.0961 -7.55
209.1305 C16H17+ 1 209.1325 -9.36
210.1012 C15H14O+ 1 210.1039 -12.95
211.0748 C14H11O2+ 1 211.0754 -2.59
211.1094 C15H15O+ 1 211.1117 -11.3
212.0826 C14H12O2+ 1 212.0832 -2.6
212.1187 C15H16O+ 1 212.1196 -4.09
213.0897 C14H13O2+ 1 213.091 -5.95
213.125 C15H17O+ 1 213.1274 -11.2
215.0849 C17H11+ 1 215.0855 -2.83
215.1041 C14H15O2+ 1 215.1067 -12.09
216.0933 C17H12+ 1 216.0934 -0.1
217.0988 C17H13+ 1 217.1012 -10.97
218.0718 C16H10O+ 1 218.0726 -3.75
219.0784 C16H11O+ 1 219.0804 -9.44
219.0826 C16H11O+ 1 219.0804 9.91
219.1158 C17H15+ 1 219.1168 -4.51
220.0874 C16H12O+ 1 220.0883 -3.82
220.1231 C17H16+ 1 220.1247 -6.92
221.0947 C16H13O+ 1 221.0961 -6.17
221.1309 C17H17+ 1 221.1325 -7.22
222.1023 C16H14O+ 1 222.1039 -7.35
223.1087 C16H15O+ 1 223.1117 -13.75
224.0821 C15H12O2+ 1 224.0832 -4.81
224.117 C16H16O+ 1 224.1196 -11.23
225.0926 C15H13O2+ 1 225.091 7.26
225.1255 C16H17O+ 1 225.1274 -8.35
226.1349 C16H18O+ 1 226.1352 -1.5
227.1419 C16H19O+ 1 227.143 -4.84
229.0992 C18H13+ 1 229.1012 -8.56
230.1079 C18H14+ 1 230.109 -4.91
231.0801 C17H11O+ 1 231.0804 -1.46
231.1162 C18H15+ 1 231.1168 -2.77
232.0888 C17H12O+ 1 232.0883 2.27
232.1217 C18H16+ 1 232.1247 -12.86
233.0951 C17H13O+ 1 233.0961 -4.06
233.1317 C18H17+ 1 233.1325 -3.24
234.1034 C17H14O+ 1 234.1039 -2.02
235.1103 C17H15O+ 1 235.1117 -6.34
236.1168 C17H16O+ 1 236.1196 -11.76
237.1262 C17H17O+ 1 237.1274 -5.04
238.0969 C16H14O2+ 1 238.0988 -8.06
238.1337 C17H18O+ 1 238.1352 -6.51
239.105 C16H15O2+ 1 239.1067 -7.02
239.1416 C17H19O+ 1 239.143 -6.14
240.1118 C16H16O2+ 1 240.1145 -11.25
243.1166 C19H15+ 1 243.1168 -0.88
244.1262 C19H16+ 2 244.1247 6.2
245.0951 C18H13O+ 1 245.0961 -3.97
245.1299 C19H17+ 1 245.1325 -10.66
246.1028 C18H14O+ 1 246.1039 -4.34
247.1102 C18H15O+ 1 247.1117 -6.32
247.1468 C19H19+ 1 247.1481 -5.26
248.1183 C18H16O+ 1 248.1196 -5.15
249.1259 C18H17O+ 1 249.1274 -6.03
250.1337 C17[13]CH17O+ 1 250.1313 9.42
251.1024 C17H15O2+ 1 251.1067 -16.81
251.1425 C18H19O+ 1 251.143 -2.11
253.1221 C17H17O2+ 1 253.1223 -0.9
257.0969 C19H13O+ 1 257.0961 3.22
259.1108 C19H15O+ 1 259.1117 -3.82
260.1163 C19H16O+ 1 260.1196 -12.43
261.1297 C19H17O+ 1 261.1274 8.68
262.1366 C19H18O+ 1 262.1352 5.25
263.1408 C19H19O+ 1 263.143 -8.54
264.1481 C18[13]CH19O+ 1 264.1469 4.34
265.1589 C19H21O+ 1 265.1587 0.92
272.1189 C20H16O+ 1 272.1196 -2.52
275.1052 C19H15O2+ 1 275.1067 -5.27
277.1244 C19H17O2+ 1 277.1223 7.5
278.1244 C19H18O2+ 1 278.1301 -20.68
292.1436 C20H20O2+ 1 292.1458 -7.37
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
115.054 932 60
116.061 332 21
117.0685 1116 72
119.0844 1836 118
121.0637 3944 254
122.069 364 23
123.0791 344 22
128.0609 3292 212
129.0682 2292 148
130.0754 584 37
131.0477 1568 101
131.0843 1852 119
132.0557 3280 211
133.0627 628 40
133.1001 816 52
135.0799 1988 128
141.0687 3212 207
142.0751 796 51
143.0838 1468 94
144.0558 2816 181
145.0633 6052 391
145.0998 860 55
146.0712 3972 256
147.0793 15460 999
148.0829 1604 103
152.0605 1020 65
153.069 1820 117
154.0741 844 54
155.0829 1176 75
157.0639 1656 107
157.099 760 49
158.0715 5804 375
159.0789 7316 472
160.0834 1408 90
161.0948 2560 165
162.0965 356 23
163.0738 736 47
163.1081 308 19
165.0689 2084 134
166.0739 916 59
167.0843 1472 95
168.0553 708 45
168.0912 592 38
169.063 2160 139
169.101 832 53
170.0708 944 60
171.079 15004 969
172.0838 2168 140
173.0947 4964 320
174.0974 760 49
178.0775 1928 124
179.0839 4164 269
180.0904 1292 83
181.0628 2872 185
181.0994 1116 72
182.0714 3096 200
183.079 2504 161
183.1147 376 24
184.0877 2112 136
185.0952 2252 145
186.1016 1296 83
187.0737 952 61
187.1105 1148 74
188.1154 336 21
189.0725 504 32
189.0917 500 32
190.0764 1076 69
191.0838 1480 95
192.0918 1084 70
193.0995 1952 126
194.0714 1936 125
194.1066 880 56
195.0791 4956 320
195.1133 892 57
196.0853 3448 222
196.1212 312 20
197.0941 3532 228
198.1008 1128 72
199.1115 1408 90
202.0765 736 47
203.0839 1168 75
204.0915 1056 68
205.0627 532 34
205.0996 1220 78
206.0709 536 34
206.1053 508 32
207.0795 2496 161
207.1163 644 41
208.0863 5304 342
209.0945 4748 306
209.1305 552 35
210.1012 3524 227
211.0748 372 24
211.1094 2092 135
212.0826 336 21
212.1187 2096 135
213.0897 364 23
213.125 588 37
215.0849 732 47
215.1041 304 19
216.0933 540 34
217.0988 680 43
218.0718 380 24
219.0784 1184 76
219.0826 1136 73
219.1158 1000 64
220.0874 1324 85
220.1231 340 21
221.0947 4840 312
221.1309 696 44
222.1023 7836 506
223.1087 3392 219
224.0821 496 32
224.117 1724 111
225.0926 676 43
225.1255 1256 81
226.1349 396 25
227.1419 668 43
229.0992 956 61
230.1079 644 41
231.0801 1540 99
231.1162 620 40
232.0888 1072 69
232.1217 480 31
233.0951 2492 161
233.1317 452 29
234.1034 1780 115
235.1103 2592 167
236.1168 1592 102
237.1262 3352 216
238.0969 820 52
238.1337 1248 80
239.105 324 20
239.1416 988 63
240.1118 352 22
243.1166 420 27
244.1262 312 20
245.0951 1212 78
245.1299 360 23
246.1028 1748 112
247.1102 2304 148
247.1468 476 30
248.1183 1728 111
249.1259 3772 243
250.1337 992 64
251.1024 328 21
251.1425 504 32
253.1221 444 28
257.0969 452 29
259.1108 488 31
260.1163 572 36
261.1297 588 37
262.1366 664 42
263.1408 1228 79
264.1481 508 32
265.1589 696 44
272.1189 520 33
275.1052 344 22
277.1244 376 24
278.1244 308 19
292.1436 380 24
//
