ACCESSION: MSBNK-Athens_Univ-AU240103
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 7.202 min
AC$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 359.1852
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$SPLASH: splash10-0072-0690000000-570d77dc7484f151f4d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0542 C9H7+ 1 115.0542 -0.53
117.0707 C9H9+ 1 117.0699 6.8
119.0844 C9H11+ 1 119.0855 -9.15
121.0639 C8H9O+ 1 121.0648 -7.24
122.0688 C7[13]CH9O+ 1 122.0687 0.45
123.0797 C8H11O+ 1 123.0804 -6.34
125.0574 C7H9O2+ 1 125.0597 -18.39
125.0957 C8H13O+ 1 125.0961 -3.18
128.0618 C10H8+ 1 128.0621 -2.32
129.0689 C10H9+ 1 129.0699 -7.3
131.0477 C9H7O+ 1 131.0491 -10.77
131.0844 C10H11+ 1 131.0855 -8.92
132.055 C9H8O+ 1 132.057 -15.06
133.064 C9H9O+ 1 133.0648 -5.99
133.1015 C10H13+ 1 133.1012 2.58
135.0792 C9H11O+ 1 135.0804 -9.16
136.0831 C8[13]CH11O+ 1 136.0843 -9.48
137.0582 C8H9O2+ 1 137.0597 -11.35
137.0956 C9H13O+ 1 137.0961 -3.23
139.074 C8H11O2+ 1 139.0754 -9.45
141.0688 C11H9+ 1 141.0699 -7.5
143.0855 C11H11+ 1 143.0855 0.11
145.0637 C10H9O+ 1 145.0648 -7.67
145.0993 C11H13+ 1 145.1012 -13.14
146.0707 C10H10O+ 1 146.0726 -12.82
147.0791 C10H11O+ 1 147.0804 -9.02
148.0822 C9[13]CH11O+ 1 148.0843 -14.61
149.058 C9H9O2+ 1 149.0597 -11.59
149.0959 C10H13O+ 1 149.0961 -1.3
151.0739 C9H11O2+ 1 151.0754 -9.77
153.0888 C9H13O2+ 1 153.091 -14.2
155.0839 C12H11+ 1 155.0855 -10.36
157.0643 C11H9O+ 1 157.0648 -2.88
157.0985 C12H13+ 1 157.1012 -17.17
158.0711 C11H10O+ 1 158.0726 -9.32
159.0794 C11H11O+ 1 159.0804 -6.75
160.0844 C10[13]CH11O+ 1 160.0843 0.56
161.057 C10H9O2+ 1 161.0597 -17.07
161.0951 C11H13O+ 1 161.0961 -5.96
162.098 C10[13]CH13O+ 1 162.1 -12.21
163.075 C10H11O2+ 1 163.0754 -2.02
163.1095 C11H15O+ 1 163.1117 -13.99
164.0764 C9[13]CH11O2+ 1 164.0793 -17.63
165.0896 C10H13O2+ 1 165.091 -8.24
167.0849 C13H11+ 1 167.0855 -3.76
169.0633 C12H9O+ 1 169.0648 -8.66
169.0999 C13H13+ 1 169.1012 -7.28
171.0791 C12H11O+ 1 171.0804 -7.76
172.0835 C11[13]CH11O+ 1 172.0843 -5.04
173.0949 C12H13O+ 1 173.0961 -6.96
174.0984 C11[13]CH13O+ 1 174.1 -9.23
175.074 C11H11O2+ 1 175.0754 -7.7
175.1105 C12H15O+ 1 175.1117 -6.87
177.0897 C11H13O2+ 1 177.091 -7.44
179.0842 C14H11+ 1 179.0855 -7.19
180.0929 C13[13]CH11+ 1 180.0894 19.45
181.0844 C10H13O3+ 1 181.0859 -8.3
181.1003 C14H13+ 1 181.1012 -5.06
182.073 C13H10O+ 1 182.0726 1.98
183.0794 C13H11O+ 1 183.0804 -5.43
183.1012 C10H15O3+ 1 183.1016 -1.92
183.1149 C14H15+ 1 183.1168 -10.41
184.0874 C13H12O+ 1 184.0883 -4.85
185.0576 C12H9O2+ 1 185.0597 -11.64
185.0954 C13H13O+ 1 185.0961 -3.75
186.1013 C13H14O+ 1 186.1039 -14.18
187.0739 C12H11O2+ 1 187.0754 -7.69
187.1098 C13H15O+ 1 187.1117 -10.14
188.0785 C11[13]CH11O2+ 1 188.0793 -4.03
188.1137 C12[13]CH15O+ 1 188.1156 -10.5
189.0911 C12H13O2+ 1 189.091 0.44
190.0905 C11[13]CH13O2+ 1 190.0949 -22.95
192.0928 C15H12+ 1 192.0934 -2.72
193.0997 C15H13+ 1 193.1012 -7.73
195.0792 C14H11O+ 1 195.0804 -6.49
195.1006 C11H15O3+ 1 195.1016 -5.06
195.1155 C15H15+ 1 195.1168 -7
196.0857 C14H12O+ 1 196.0883 -12.92
197.0949 C14H13O+ 1 197.0961 -6.1
198.0985 C13[13]CH13O+ 1 198.1 -7.75
199.073 C13H11O2+ 1 199.0754 -11.82
199.1109 C14H15O+ 1 199.1117 -4.03
200.114 C13[13]CH15O+ 1 200.1156 -8.03
201.0901 C13H13O2+ 1 201.091 -4.36
201.1259 C14H17O+ 1 201.1274 -7.5
202.0956 C13H14O2+ 1 202.0988 -15.78
203.1045 C13H15O2+ 1 203.1067 -10.8
204.0944 C16H12+ 2 204.0934 5.09
205.1013 C16H13+ 1 205.1012 0.84
207.0813 C15H11O+ 1 207.0804 4.25
207.1133 C16H15+ 1 207.1168 -17.12
208.0864 C15H12O+ 1 208.0883 -9.05
209.0947 C15H13O+ 1 209.0961 -6.6
209.1308 C16H17+ 1 209.1325 -8.12
210.102 C15H14O+ 1 210.1039 -9.29
210.1379 C16H18+ 1 210.1403 -11.66
211.0743 C14H11O2+ 1 211.0754 -4.98
211.1117 C15H15O+ 1 211.1117 -0.41
212.1167 C15H16O+ 1 212.1196 -13.39
213.0901 C14H13O2+ 1 213.091 -4.47
213.1262 C15H17O+ 1 213.1274 -5.69
214.0984 C14H14O2+ 1 214.0988 -1.94
214.1276 C14[13]CH17O+ 1 214.1313 -17.05
215.1066 C14H15O2+ 1 215.1067 -0.45
215.1399 C15H19O+ 1 215.143 -14.81
217.0994 C17H13+ 1 217.1012 -8.32
219.1174 C17H15+ 2 219.1168 2.39
220.0906 C16H12O+ 1 220.0883 10.77
221.0949 C16H13O+ 1 221.0961 -5.22
221.1322 C17H17+ 1 221.1325 -1.13
222.1031 C16H14O+ 1 222.1039 -3.82
223.1107 C16H15O+ 1 223.1117 -4.73
224.1174 C15[13]CH15O+ 1 224.1156 7.98
225.0893 C15H13O2+ 1 225.091 -7.43
225.127 C16H17O+ 1 225.1274 -1.63
226.0954 C15H14O2+ 1 226.0988 -15.14
226.1302 C15[13]CH17O+ 1 226.1313 -4.93
227.1066 C15H15O2+ 1 227.1067 -0.44
227.142 C16H19O+ 1 227.143 -4.63
228.1457 C15[13]CH19O+ 1 228.1469 -5.38
230.1049 C18H14+ 1 230.109 -17.63
233.0958 C17H13O+ 1 233.0961 -1.21
233.1339 C18H17+ 2 233.1325 5.91
234.1022 C17H14O+ 1 234.1039 -7.16
235.1108 C17H15O+ 1 235.1117 -3.83
235.1481 C18H19+ 1 235.1481 -0.17
236.1168 C17H16O+ 1 236.1196 -11.82
237.1262 C17H17O+ 1 237.1274 -4.84
238.096 C16H14O2+ 1 238.0988 -11.82
238.131 C16[13]CH17O+ 1 238.1313 -1.07
239.1047 C16H15O2+ 1 239.1067 -8.33
239.1421 C17H19O+ 1 239.143 -4.08
240.1127 C16H16O2+ 1 240.1145 -7.58
240.1467 C16[13]CH19O+ 1 240.1469 -1.15
241.1211 C16H17O2+ 1 241.1223 -5.01
241.1596 C17H21O+ 1 241.1587 3.97
242.1289 C16H18O2+ 1 242.1301 -5.22
243.116 C19H15+ 1 243.1168 -3.41
243.128 C12H19O5+ 1 243.1227 21.78
245.0971 C18H13O+ 1 245.0961 4.28
245.1337 C19H17+ 2 245.1325 5.03
246.1027 C18H14O+ 1 246.1039 -4.75
247.1118 C18H15O+ 1 247.1117 0.23
247.1468 C19H19+ 1 247.1481 -5.22
248.1181 C18H16O+ 1 248.1196 -5.81
249.0901 C17H13O2+ 1 249.091 -3.63
249.1262 C18H17O+ 1 249.1274 -4.97
249.1628 C19H21+ 1 249.1638 -4.05
250.1326 C17[13]CH17O+ 1 250.1313 5.41
251.1415 C18H19O+ 1 251.143 -6.32
252.15 C18H20O+ 1 252.1509 -3.58
253.1219 C17H17O2+ 1 253.1223 -1.58
253.157 C18H21O+ 1 253.1587 -6.79
254.1254 C16[13]CH17O2+ 1 254.1262 -3.05
254.1612 C17[13]CH21O+ 1 254.1626 -5.38
255.1367 C17H19O2+ 1 255.138 -5.11
256.1402 C16[13]CH19O2+ 1 256.1419 -6.59
257.0944 C19H13O+ 1 257.0961 -6.49
258.1043 C19H14O+ 1 258.1039 1.41
259.1115 C19H15O+ 1 259.1117 -1.01
260.1203 C19H16O+ 1 260.1196 2.79
261.1264 C19H17O+ 1 261.1274 -3.62
262.1337 C19H18O+ 1 262.1352 -5.66
263.1022 C18H15O2+ 1 263.1067 -17.05
263.1419 C19H19O+ 1 263.143 -4.23
264.1144 C18H16O2+ 1 264.1145 -0.45
264.1492 C19H20O+ 1 264.1509 -6.37
265.1236 C18H17O2+ 1 265.1223 5.07
265.1575 C19H21O+ 1 265.1587 -4.63
266.1304 C18H18O2+ 1 266.1301 0.84
266.1615 C18[13]CH21O+ 1 266.1626 -4.22
267.137 C18H19O2+ 1 267.138 -3.64
267.1746 C19H23O+ 1 267.1743 0.93
268.1401 C17[13]CH19O2+ 1 268.1419 -6.46
268.1755 C18[13]CH23O+ 1 268.1782 -10.27
269.1281 C21H17+ 1 269.1325 -16.09
269.1526 C18H21O2+ 1 269.1536 -3.88
271.1316 C17H19O3+ 1 271.1329 -4.58
272.1174 C20H16O+ 1 272.1196 -8.04
274.1323 C20H18O+ 1 274.1352 -10.57
275.1434 C20H19O+ 1 275.143 1.4
276.1177 C19H16O2+ 1 276.1145 11.55
276.1469 C20H20O+ 1 276.1509 -14.22
277.1241 C19H17O2+ 1 277.1223 6.57
277.1578 C20H21O+ 1 277.1587 -3.15
278.1263 C19H18O2+ 1 278.1301 -13.75
278.163 C19[13]CH21O+ 1 278.1626 1.33
279.1387 C19H19O2+ 1 279.138 2.57
279.1746 C20H23O+ 1 279.1743 0.88
280.143 C19H20O2+ 1 280.1458 -9.78
281.1518 C19H21O2+ 1 281.1536 -6.36
282.1576 C19H22O2+ 1 282.1614 -13.45
283.1679 C19H23O2+ 1 283.1693 -4.62
287.1408 C21H19O+ 1 287.143 -7.68
288.1456 C20[13]CH19O+ 1 288.1469 -4.77
290.1301 C20H18O2+ 1 290.1301 -0.19
292.1468 C20H20O2+ 1 292.1458 3.52
293.1534 C20H21O2+ 1 293.1536 -0.55
294.1559 C19[13]CH21O2+ 1 294.1575 -5.4
295.1361 C19H19O3+ 1 295.1329 11.11
295.1691 C20H23O2+ 1 295.1693 -0.61
296.1717 C19[13]CH23O2+ 1 296.1732 -5
297.1489 C19H21O3+ 1 297.1485 1.29
298.153 C18[13]CH21O3+ 1 298.1524 2.06
299.1641 C19H23O3+ 1 299.1642 -0.31
305.1525 C21H21O2+ 1 305.1536 -3.71
306.1573 C20[13]CH21O2+ 1 306.1575 -0.71
308.1392 C20H20O3+ 1 308.1407 -4.97
311.1637 C20H23O3+ 1 311.1642 -1.47
313.178 C20H25O3+ 1 313.1798 -5.79
314.1836 C19[13]CH25O3+ 1 314.1837 -0.27
315.1955 C20H27O3+ 1 315.1955 0.13
323.163 C21H23O3+ 1 323.1642 -3.55
324.1646 C20[13]CH23O3+ 1 324.1681 -10.6
325.1774 C21H25O3+ 1 325.1798 -7.42
341.1748 C21H25O4+ 1 341.1747 0.33
342.1789 C21H26O4+ 1 342.1826 -10.64
343.1898 C21H27O4+ 1 343.1904 -1.62
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
115.0542 688 24
117.0707 684 24
119.0844 1100 39
121.0639 4404 159
122.0688 340 12
123.0797 1376 49
125.0574 372 13
125.0957 612 22
128.0618 376 13
129.0689 464 16
131.0477 476 17
131.0844 1612 58
132.055 412 14
133.064 1000 36
133.1015 420 15
135.0792 6148 222
136.0831 828 29
137.0582 1016 36
137.0956 1068 38
139.074 1480 53
141.0688 944 34
143.0855 796 28
145.0637 2648 95
145.0993 748 27
146.0707 880 31
147.0791 27620 999
148.0822 2424 87
149.058 300 10
149.0959 728 26
151.0739 916 33
153.0888 1680 60
155.0839 724 26
157.0643 420 15
157.0985 628 22
158.0711 1540 55
159.0794 12140 439
160.0844 1716 62
161.057 364 13
161.0951 5888 212
162.098 548 19
163.075 3108 112
163.1095 388 14
164.0764 392 14
165.0896 496 17
167.0849 476 17
169.0633 420 15
169.0999 1064 38
171.0791 21632 782
172.0835 2788 100
173.0949 11128 402
174.0984 1228 44
175.074 760 27
175.1105 976 35
177.0897 792 28
179.0842 1260 45
180.0929 324 11
181.0844 636 23
181.1003 1080 39
182.073 580 20
183.0794 2180 78
183.1012 944 34
183.1149 376 13
184.0874 588 21
185.0576 956 34
185.0954 3836 138
186.1013 1448 52
187.0739 5432 196
187.1098 6112 221
188.0785 696 25
188.1137 836 30
189.0911 1964 71
190.0905 364 13
192.0928 340 12
193.0997 808 29
195.0792 1720 62
195.1006 304 10
195.1155 600 21
196.0857 1592 57
197.0949 10920 394
198.0985 1904 68
199.073 388 14
199.1109 7428 268
200.114 880 31
201.0901 740 26
201.1259 684 24
202.0956 324 11
203.1045 624 22
204.0944 392 14
205.1013 568 20
207.0813 400 14
207.1133 796 28
208.0864 2228 80
209.0947 5080 183
209.1308 848 30
210.102 2112 76
210.1379 304 10
211.0743 396 14
211.1117 5416 195
212.1167 2896 104
213.0901 952 34
213.1262 3540 128
214.0984 320 11
214.1276 516 18
215.1066 2252 81
215.1399 320 11
217.0994 484 17
219.1174 672 24
220.0906 348 12
221.0949 3920 141
221.1322 472 17
222.1031 5040 182
223.1107 7040 254
224.1174 1968 71
225.0893 824 29
225.127 6580 237
226.0954 488 17
226.1302 1516 54
227.1066 896 32
227.142 6020 217
228.1457 708 25
230.1049 300 10
233.0958 608 21
233.1339 756 27
234.1022 1240 44
235.1108 5588 202
235.1481 480 17
236.1168 1728 62
237.1262 20572 744
238.096 516 18
238.131 4656 168
239.1047 2548 92
239.1421 8140 294
240.1127 816 29
240.1467 2060 74
241.1211 1116 40
241.1596 480 17
242.1289 688 24
243.116 400 14
243.128 384 13
245.0971 576 20
245.1337 568 20
246.1027 1428 51
247.1118 1348 48
247.1468 1112 40
248.1181 2632 95
249.0901 376 13
249.1262 6376 230
249.1628 344 12
250.1326 1644 59
251.1415 2884 104
252.15 1084 39
253.1219 4684 169
253.157 3056 110
254.1254 1032 37
254.1612 908 32
255.1367 6512 235
256.1402 828 29
257.0944 404 14
258.1043 560 20
259.1115 480 17
260.1203 640 23
261.1264 3168 114
262.1337 4352 157
263.1022 608 21
263.1419 8680 313
264.1144 556 20
264.1492 5932 214
265.1236 1224 44
265.1575 13708 495
266.1304 432 15
266.1615 2776 100
267.137 5612 202
267.1746 2140 77
268.1401 1236 44
268.1755 484 17
269.1281 360 13
269.1526 504 18
271.1316 312 11
272.1174 1636 59
274.1323 300 10
275.1434 2096 75
276.1177 332 12
276.1469 932 33
277.1241 656 23
277.1578 6264 226
278.1263 348 12
278.163 1356 49
279.1387 1056 38
279.1746 364 13
280.143 800 28
281.1518 3036 109
282.1576 1392 50
283.1679 1484 53
287.1408 1568 56
288.1456 488 17
290.1301 828 29
292.1468 1684 60
293.1534 2804 101
294.1559 932 33
295.1361 320 11
295.1691 5164 186
296.1717 876 31
297.1489 1264 45
298.153 404 14
299.1641 696 25
305.1525 2620 94
306.1573 676 24
308.1392 364 13
311.1637 816 29
313.178 2104 76
314.1836 496 17
315.1955 760 27
323.163 2520 91
324.1646 668 24
325.1774 404 14
341.1748 1540 55
342.1789 516 18
343.1898 1688 61
//
