ACCESSION: MSBNK-Athens_Univ-AU219609
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 1.716 min
AC$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$SPLASH: splash10-007a-0690000000-1094ed2c88108ca1bf1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 0.59
121.0653 C8H9O+ 1 121.0648 4.03
123.0818 C8H11O+ 1 123.0804 11.4
133.0661 C9H9O+ 1 133.0648 9.63
135.0809 C9H11O+ 1 135.0804 3.21
137.0616 C8H9O2+ 1 137.0597 13.72
139.0759 C8H11O2+ 1 139.0754 3.86
143.086 C11H11+ 1 143.0855 3.35
145.0657 C10H9O+ 1 145.0648 6.47
146.0702 C10H10O+ 1 146.0726 -16.53
147.0805 C10H11O+ 1 147.0804 0.46
148.0862 C9[13]CH11O+ 1 148.0843 12.52
153.0916 C9H13O2+ 1 153.091 3.88
158.0737 C11H10O+ 1 158.0726 6.82
159.0809 C11H11O+ 1 159.0804 3.04
160.0857 C11H12O+ 1 160.0883 -15.81
161.0961 C11H13O+ 1 161.0961 0.23
163.0762 C10H11O2+ 1 163.0754 5.22
169.1022 C13H13+ 1 169.1012 6.26
171.0804 C12H11O+ 1 171.0804 -0.27
172.0841 C12H12O+ 1 172.0883 -24.09
173.0963 C12H13O+ 1 173.0961 1.35
174.1006 C12H14O+ 1 174.1039 -19.23
177.0941 C11H13O2+ 1 177.091 17.37
179.0852 C14H11+ 1 179.0855 -1.63
182.0742 C13H10O+ 1 182.0726 8.51
183.0807 C13H11O+ 1 183.0804 1.66
183.1043 C10H15O3+ 1 183.1016 15.17
185.0962 C13H13O+ 1 185.0961 0.68
186.1031 C13H14O+ 1 186.1039 -4.2
187.077 C12H11O2+ 1 187.0754 8.65
187.1118 C13H15O+ 1 187.1117 0.17
189.0923 C12H13O2+ 1 189.091 7.04
197.0973 C14H13O+ 1 197.0961 6.18
198.1007 C14H14O+ 1 198.1039 -16.45
199.1133 C14H15O+ 1 199.1117 7.59
200.1178 C14H16O+ 1 200.1196 -8.78
208.0886 C15H12O+ 1 208.0883 1.37
209.0971 C15H13O+ 1 209.0961 4.73
210.1005 C15H14O+ 1 210.1039 -16.14
211.1129 C15H15O+ 1 211.1117 5.32
212.1169 C15H16O+ 1 212.1196 -12.39
213.1266 C15H17O+ 1 213.1274 -3.72
215.108 C14H15O2+ 1 215.1067 6.42
219.1194 C17H15+ 2 219.1168 11.57
221.0992 C16H13O+ 1 221.0961 14.23
222.1038 C16H14O+ 1 222.1039 -0.56
223.1124 C16H15O+ 1 223.1117 2.88
224.1209 C16H16O+ 1 224.1196 6.04
225.1276 C16H17O+ 1 225.1274 1.12
227.1067 C15H15O2+ 1 227.1067 0.31
227.1432 C16H19O+ 1 227.143 0.77
234.1052 C17H14O+ 1 234.1039 5.3
235.1118 C17H15O+ 1 235.1117 0.29
236.1182 C17H16O+ 1 236.1196 -5.95
237.129 C17H17O+ 1 237.1274 6.6
238.0989 C16H14O2+ 1 238.0988 0.45
238.1351 C16[13]CH17O+ 1 238.1313 16.14
239.1087 C16H15O2+ 1 239.1067 8.46
239.144 C17H19O+ 1 239.143 4.21
240.1478 C17H20O+ 1 240.1509 -12.83
247.1109 C18H15O+ 1 247.1117 -3.49
248.1209 C18H16O+ 1 248.1196 5.18
249.1288 C18H17O+ 1 249.1274 5.61
251.1432 C18H19O+ 1 251.143 0.8
253.124 C17H17O2+ 1 253.1223 6.72
253.1609 C18H21O+ 1 253.1587 8.6
254.1265 C17H18O2+ 1 254.1301 -14.25
255.1392 C17H19O2+ 1 255.138 5.04
256.1414 C17H20O2+ 1 256.1458 -17.03
261.1281 C19H17O+ 1 261.1274 2.57
262.1361 C19H18O+ 1 262.1352 3.49
263.1432 C19H19O+ 1 263.143 0.68
264.1508 C19H20O+ 1 264.1509 -0.29
265.1609 C19H21O+ 1 265.1587 8.39
266.163 C18[13]CH21O+ 1 266.1626 1.52
267.1385 C18H19O2+ 1 267.138 2.12
267.1748 C19H23O+ 1 267.1743 1.54
275.148 C20H19O+ 1 275.143 18.02
277.1607 C20H21O+ 1 277.1587 7.38
278.1633 C20H22O+ 1 278.1665 -11.52
279.1385 C19H19O2+ 1 279.138 2.07
281.1563 C19H21O2+ 1 281.1536 9.46
282.1597 C19H22O2+ 1 282.1614 -6.01
283.1663 C19H23O2+ 1 283.1693 -10.38
287.1429 C21H19O+ 1 287.143 -0.52
292.1434 C20H20O2+ 1 292.1458 -8.25
293.155 C20H21O2+ 1 293.1536 4.67
295.1722 C20H23O2+ 1 295.1693 9.85
296.1811 C20H24O2+ 1 296.1771 13.67
297.1482 C19H21O3+ 1 297.1485 -1.25
305.1535 C21H21O2+ 1 305.1536 -0.2
313.1848 C20H25O3+ 1 313.1798 15.75
323.1649 C21H23O3+ 1 323.1642 2.23
341.1807 C21H25O4+ 1 341.1747 17.5
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
119.0856 376 65
121.0653 788 138
123.0818 300 52
133.0661 380 66
135.0809 2068 362
137.0616 316 55
139.0759 328 57
143.086 300 52
145.0657 456 79
146.0702 304 53
147.0805 5700 999
148.0862 756 132
153.0916 328 57
158.0737 524 91
159.0809 2848 499
160.0857 436 76
161.0961 1588 278
163.0762 788 138
169.1022 308 53
171.0804 3872 678
172.0841 708 124
173.0963 2432 426
174.1006 376 65
177.0941 412 72
179.0852 424 74
182.0742 352 61
183.0807 988 173
183.1043 372 65
185.0962 1056 185
186.1031 444 77
187.077 1048 183
187.1118 1960 343
189.0923 364 63
197.0973 2724 477
198.1007 528 92
199.1133 1372 240
200.1178 328 57
208.0886 596 104
209.0971 1080 189
210.1005 420 73
211.1129 1516 265
212.1169 688 120
213.1266 932 163
215.108 588 103
219.1194 336 58
221.0992 836 146
222.1038 1504 263
223.1124 1756 307
224.1209 612 107
225.1276 1592 279
227.1067 312 54
227.1432 1096 192
234.1052 396 69
235.1118 1376 241
236.1182 364 63
237.129 4528 793
238.0989 368 64
238.1351 1184 207
239.1087 484 84
239.144 1916 335
240.1478 400 70
247.1109 332 58
248.1209 916 160
249.1288 1808 316
251.1432 796 139
253.124 1128 197
253.1609 664 116
254.1265 540 94
255.1392 1264 221
256.1414 304 53
261.1281 588 103
262.1361 636 111
263.1432 2308 404
264.1508 1476 258
265.1609 2876 504
266.163 640 112
267.1385 1176 206
267.1748 516 90
275.148 444 77
277.1607 1456 255
278.1633 452 79
279.1385 424 74
281.1563 848 148
282.1597 328 57
283.1663 404 70
287.1429 680 119
292.1434 300 52
293.155 1004 175
295.1722 1036 181
296.1811 424 74
297.1482 376 65
305.1535 736 128
313.1848 644 112
323.1649 692 121
341.1807 652 114
//
