ACCESSION: MSBNK-Athens_Univ-AU219610
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 1.729 min
AC$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 416.2529
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$SPLASH: splash10-006t-0960000000-5df9cec393dfb94e7a65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0551 C9H7+ 1 115.0542 7.19
119.0849 C9H11+ 1 119.0855 -5.68
121.0662 C8H9O+ 1 121.0648 11.25
129.0709 C10H9+ 1 129.0699 8.18
131.0502 C9H7O+ 1 131.0491 7.96
131.0876 C10H11+ 1 131.0855 16.15
133.066 C9H9O+ 1 133.0648 9.19
133.1002 C10H13+ 1 133.1012 -7.57
135.0812 C9H11O+ 1 135.0804 5.49
141.069 C11H9+ 1 141.0699 -6.46
143.0865 C11H11+ 1 143.0855 6.67
145.0652 C10H9O+ 1 145.0648 3.13
145.1042 C4H17O5+ 2 145.1071 -19.98
146.0737 C10H10O+ 1 146.0726 7.17
147.081 C10H11O+ 1 147.0804 3.47
148.085 C9[13]CH11O+ 1 148.0843 4.61
153.0708 C12H9+ 1 153.0699 5.74
155.0851 C12H11+ 1 155.0855 -2.44
158.0727 C11H10O+ 1 158.0726 0.61
159.0811 C11H11O+ 1 159.0804 3.95
160.0856 C11H12O+ 1 160.0883 -16.74
161.0964 C11H13O+ 1 161.0961 2.14
167.0879 C13H11+ 2 167.0855 14.44
169.064 C12H9O+ 1 169.0648 -4.61
171.081 C12H11O+ 1 171.0804 3.33
172.0883 C11[13]CH11O+ 1 172.0843 22.87
173.0978 C12H13O+ 1 173.0961 9.91
179.0881 C14H11+ 2 179.0855 14.57
181.065 C13H9O+ 1 181.0648 1.28
182.0737 C13H10O+ 1 182.0726 5.89
183.0812 C13H11O+ 1 183.0804 4.28
184.0869 C13H12O+ 1 184.0883 -7.22
185.1001 C13H13O+ 1 185.0961 21.57
186.1038 C13H14O+ 1 186.1039 -0.46
187.0771 C12H11O2+ 1 187.0754 9.29
187.1126 C13H15O+ 1 187.1117 4.77
193.1023 C15H13+ 2 193.1012 5.63
195.0798 C14H11O+ 1 195.0804 -3.52
196.087 C14H12O+ 1 196.0883 -6.5
197.0967 C14H13O+ 1 197.0961 3.08
198.1048 C14H14O+ 1 198.1039 4.45
199.113 C14H15O+ 1 199.1117 6.28
205.1016 C16H13+ 1 205.1012 2.08
207.1173 C16H15+ 1 207.1168 2.32
208.0876 C15H12O+ 1 208.0883 -2.99
209.0978 C15H13O+ 1 209.0961 7.97
210.1048 C15H14O+ 1 210.1039 4.16
211.1128 C15H15O+ 1 211.1117 5.21
212.1199 C15H16O+ 1 212.1196 1.54
213.1284 C15H17O+ 1 213.1274 4.53
219.1175 C17H15+ 2 219.1168 3.23
220.0895 C16H12O+ 1 220.0883 5.64
221.0986 C16H13O+ 1 221.0961 11.57
222.106 C16H14O+ 1 222.1039 9.59
223.1138 C16H15O+ 1 223.1117 9.16
224.1187 C16H16O+ 1 224.1196 -3.99
225.1294 C16H17O+ 1 225.1274 9.08
227.1437 C16H19O+ 1 227.143 2.69
233.0964 C17H13O+ 1 233.0961 1.43
234.1044 C17H14O+ 1 234.1039 1.88
235.1116 C17H15O+ 1 235.1117 -0.39
236.1206 C17H16O+ 1 236.1196 4.26
237.128 C17H17O+ 1 237.1274 2.43
238.0986 C16H14O2+ 1 238.0988 -1.03
238.1329 C17H18O+ 1 238.1352 -9.73
239.1461 C17H19O+ 1 239.143 12.62
246.1021 C18H14O+ 1 246.1039 -7.57
247.1142 C18H15O+ 1 247.1117 9.86
248.1224 C18H16O+ 1 248.1196 11.35
249.1284 C18H17O+ 1 249.1274 4.01
250.1334 C18H18O+ 1 250.1352 -7.27
251.1446 C18H19O+ 1 251.143 6.09
253.126 C17H17O2+ 1 253.1223 14.44
255.1388 C17H19O2+ 1 255.138 3.24
260.1187 C19H16O+ 1 260.1196 -3.32
261.1281 C19H17O+ 1 261.1274 2.84
262.1374 C19H18O+ 1 262.1352 8.2
263.1429 C19H19O+ 1 263.143 -0.59
264.1519 C19H20O+ 1 264.1509 4.02
265.1589 C19H21O+ 1 265.1587 0.85
267.1407 C18H19O2+ 1 267.138 10.13
277.1573 C20H21O+ 1 277.1587 -4.87
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
115.0551 452 73
119.0849 580 94
121.0662 1032 167
129.0709 512 83
131.0502 332 53
131.0876 640 103
133.066 360 58
133.1002 316 51
135.0812 608 98
141.069 440 71
143.0865 404 65
145.0652 1096 177
145.1042 300 48
146.0737 532 86
147.081 6152 999
148.085 872 141
153.0708 376 61
155.0851 340 55
158.0727 712 115
159.0811 3152 511
160.0856 864 140
161.0964 996 161
167.0879 372 60
169.064 408 66
171.081 4312 700
172.0883 692 112
173.0978 1952 316
179.0881 712 115
181.065 408 66
182.0737 508 82
183.0812 676 109
184.0869 408 66
185.1001 784 127
186.1038 744 120
187.0771 552 89
187.1126 852 138
193.1023 312 50
195.0798 700 113
196.087 500 81
197.0967 2016 327
198.1048 388 63
199.113 820 133
205.1016 376 61
207.1173 360 58
208.0876 788 127
209.0978 1304 211
210.1048 1180 191
211.1128 1088 176
212.1199 1240 201
213.1284 684 111
219.1175 464 75
220.0895 340 55
221.0986 1100 178
222.106 1916 311
223.1138 1756 285
224.1187 536 87
225.1294 692 112
227.1437 724 117
233.0964 456 74
234.1044 484 78
235.1116 880 142
236.1206 536 87
237.128 1956 317
238.0986 492 79
238.1329 624 101
239.1461 756 122
246.1021 336 54
247.1142 660 107
248.1224 784 127
249.1284 1840 298
250.1334 496 80
251.1446 356 57
253.126 428 69
255.1388 500 81
260.1187 440 71
261.1281 344 55
262.1374 444 72
263.1429 880 142
264.1519 520 84
265.1589 632 102
267.1407 328 53
277.1573 364 59
//
