ACCESSION: MSBNK-Eawag-EQ324305
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3243
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$EXACT_MASS: 358.17802
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C
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$LINK: KEGG
C07370
CH$LINK: LIPIDMAPS
LMST02030180
CH$LINK: PUBCHEM
CID:5865
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
5656
CH$LINK: COMPTOX
DTXSID4021185
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-006w-2930000000-f901c87bc4fd3221d37e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 3.08
55.0543 C4H7+ 1 55.0542 1.51
65.0387 C5H5+ 1 65.0386 1.59
67.0543 C5H7+ 1 67.0542 1.24
69.0335 C4H5O+ 1 69.0335 0.71
69.0699 C5H9+ 1 69.0699 0.77
71.0492 C4H7O+ 1 71.0491 0.83
77.0385 C6H5+ 1 77.0386 -0.73
79.0543 C6H7+ 1 79.0542 1.18
81.0335 C5H5O+ 1 81.0335 0.11
81.07 C6H9+ 1 81.0699 1.03
83.0493 C5H7O+ 1 83.0491 2.39
91.0543 C7H7+ 1 91.0542 0.81
92.062 C7H8+ 1 92.0621 -0.02
93.0699 C7H9+ 1 93.0699 0.68
95.0492 C6H7O+ 1 95.0491 0.93
95.0856 C7H11+ 1 95.0855 1.19
97.0649 C6H9O+ 1 97.0648 1.33
99.0441 C5H7O2+ 1 99.0441 0.55
103.0544 C8H7+ 1 103.0542 1.49
104.0622 C8H8+ 1 104.0621 1.52
105.0449 C6H5N2+ 1 105.0447 1.38
105.07 C8H9+ 1 105.0699 0.98
107.0492 C7H7O+ 1 107.0491 0.64
107.0857 C8H11+ 1 107.0855 1.24
109.0649 C7H9O+ 1 109.0648 0.9
109.101 C8H13+ 1 109.1012 -1.62
111.0442 C6H7O2+ 1 111.0441 1.57
111.0805 C7H11O+ 1 111.0804 0.44
115.0543 C9H7+ 1 115.0542 0.99
116.0621 C9H8+ 1 116.0621 0.16
117.07 C9H9+ 1 117.0699 1.14
119.0857 C9H11+ 1 119.0855 1.12
121.0649 C8H9O+ 1 121.0648 1.06
123.0805 C8H11O+ 1 123.0804 0.8
128.0622 C10H8+ 1 128.0621 1.16
129.0701 C10H9+ 1 129.0699 1.34
130.0778 C10H10+ 1 130.0777 0.99
131.0493 C9H7O+ 1 131.0491 1.21
131.0856 C10H11+ 1 131.0855 0.79
132.0571 C9H8O+ 1 132.057 1.09
133.0647 C9H9O+ 1 133.0648 -0.76
133.1013 C10H13+ 1 133.1012 0.7
134.0733 C9H10O+ 1 134.0726 4.73
135.0805 C9H11O+ 1 135.0804 0.51
137.0596 C8H9O2+ 1 137.0597 -0.48
141.0698 C11H9+ 1 141.0699 -0.26
142.0779 C11H10+ 1 142.0777 1.04
143.0857 C11H11+ 1 143.0855 1.28
144.0572 C10H8O+ 1 144.057 1.9
145.065 C10H9O+ 1 145.0648 1.16
145.1016 C11H13+ 1 145.1012 2.78
146.0728 C10H10O+ 1 146.0726 1.26
147.0806 C10H11O+ 1 147.0804 0.81
152.062 C12H8+ 1 152.0621 -0.6
153.0701 C12H9+ 1 153.0699 1.39
154.0779 C12H10+ 1 154.0777 1.35
155.0604 C10H7N2+ 1 155.0604 0.29
155.0856 C12H11+ 1 155.0855 0.15
156.0938 C12H12+ 1 156.0934 2.87
157.0648 C11H9O+ 1 157.0648 0.06
157.1012 C12H13+ 1 157.1012 0.21
158.0728 C11H10O+ 1 158.0726 0.97
159.0806 C11H11O+ 1 159.0804 0.81
160.0883 C11H12O+ 1 160.0883 0.15
161.0962 C11H13O+ 1 161.0961 0.55
163.0753 C10H11O2+ 1 163.0754 -0.16
165.07 C13H9+ 1 165.0699 0.57
166.0778 C13H10+ 1 166.0777 0.71
167.0856 C13H11+ 1 167.0855 0.44
168.057 C12H8O+ 1 168.057 0.14
168.0934 C13H12+ 1 168.0934 0.29
169.0648 C12H9O+ 1 169.0648 0.29
169.076 C11H9N2+ 1 169.076 -0.21
169.1013 C13H13+ 1 169.1012 0.67
170.0727 C12H10O+ 1 170.0726 0.43
171.0805 C12H11O+ 1 171.0804 0.17
172.0883 C12H12O+ 1 172.0883 0.25
173.0961 C12H13O+ 1 173.0961 0.34
177.07 C14H9+ 1 177.0699 0.81
178.0777 C14H10+ 1 178.0777 0.1
179.0856 C14H11+ 1 179.0855 0.3
180.0933 C14H12+ 1 180.0934 -0.12
181.0649 C13H9O+ 1 181.0648 0.38
181.1014 C14H13+ 1 181.1012 1.07
182.0728 C13H10O+ 1 182.0726 1.06
183.0805 C13H11O+ 1 183.0804 0.59
184.0884 C13H12O+ 1 184.0883 0.56
185.0962 C13H13O+ 1 185.0961 0.75
186.1038 C13H14O+ 1 186.1039 -0.79
187.0754 C12H11O2+ 1 187.0754 0.4
187.1119 C13H15O+ 1 187.1117 0.79
189.0697 C15H9+ 1 189.0699 -0.78
189.091 C12H13O2+ 1 189.091 -0.09
190.0776 C15H10+ 1 190.0777 -0.43
191.0857 C15H11+ 1 191.0855 0.8
192.0933 C15H12+ 1 192.0934 -0.27
193.1011 C15H13+ 1 193.1012 -0.5
194.0726 C14H10O+ 1 194.0726 -0.29
194.109 C15H14+ 1 194.109 -0.22
195.0804 C14H11O+ 1 195.0804 -0.01
196.0882 C14H12O+ 1 196.0883 -0.13
197.096 C14H13O+ 1 197.0961 -0.36
198.1039 C14H14O+ 1 198.1039 -0.29
199.1117 C14H15O+ 1 199.1117 -0.31
202.0777 C16H10+ 1 202.0777 -0.26
203.0853 C16H11+ 1 203.0855 -1.17
204.0935 C16H12+ 1 204.0934 0.53
205.0647 C15H9O+ 1 205.0648 -0.54
205.1013 C16H13+ 1 205.1012 0.8
206.0727 C15H10O+ 1 206.0726 0.5
206.1093 C16H14+ 1 206.109 1.4
207.0806 C15H11O+ 1 207.0804 0.77
207.1171 C16H15+ 1 207.1168 1.27
208.0885 C15H12O+ 1 208.0883 0.98
209.0963 C15H13O+ 1 209.0961 0.95
210.1041 C15H14O+ 1 210.1039 1.06
211.0761 C14H11O2+ 1 211.0754 3.67
211.1119 C15H15O+ 1 211.1117 0.66
212.1198 C15H16O+ 1 212.1196 1.24
215.0858 C17H11+ 1 215.0855 1.18
216.0939 C17H12+ 1 216.0934 2.44
217.1015 C17H13+ 1 217.1012 1.35
218.073 C16H10O+ 1 218.0726 1.62
218.1094 C17H14+ 1 218.109 1.87
219.0806 C16H11O+ 1 219.0804 0.68
219.1171 C17H15+ 1 219.1168 1.11
220.0883 C16H12O+ 1 220.0883 0.02
221.0962 C16H13O+ 1 221.0961 0.72
222.1039 C16H14O+ 1 222.1039 0.11
223.1119 C16H15O+ 1 223.1117 0.53
224.0838 C15H12O2+ 1 224.0832 2.63
224.1195 C16H16O+ 1 224.1196 -0.34
225.0911 C15H13O2+ 1 225.091 0.64
225.1277 C16H17O+ 1 225.1274 1.28
227.0855 C18H11+ 1 227.0855 -0.12
227.1424 C16H19O+ 1 227.143 -2.87
228.0934 C18H12+ 1 228.0934 0.21
229.1013 C18H13+ 1 229.1012 0.54
230.1091 C18H14+ 1 230.109 0.6
231.0806 C17H11O+ 1 231.0804 0.77
231.1172 C18H15+ 1 231.1168 1.74
232.0885 C17H12O+ 1 232.0883 0.83
232.1248 C18H16+ 1 232.1247 0.42
233.0962 C17H13O+ 1 233.0961 0.64
234.104 C17H14O+ 1 234.1039 0.48
235.1118 C17H15O+ 1 235.1117 0.08
236.1197 C17H16O+ 1 236.1196 0.61
237.1276 C17H17O+ 1 237.1274 1.01
238.0987 C16H14O2+ 1 238.0988 -0.47
238.1348 C17H18O+ 1 238.1352 -1.75
239.1067 C16H15O2+ 1 239.1067 0.35
239.1431 C17H19O+ 1 239.143 0.29
242.1092 C19H14+ 1 242.109 0.74
243.1168 C19H15+ 1 243.1168 0.05
244.0884 C18H12O+ 1 244.0883 0.59
245.0961 C18H13O+ 1 245.0961 0.12
246.1039 C18H14O+ 1 246.1039 0.14
247.1119 C18H15O+ 1 247.1117 0.68
248.1194 C18H16O+ 1 248.1196 -0.83
249.1274 C18H17O+ 1 249.1274 0.15
257.0963 C19H13O+ 1 257.0961 0.73
258.1046 C19H14O+ 1 258.1039 2.61
259.1115 C19H15O+ 1 259.1117 -1.01
260.1202 C19H16O+ 1 260.1196 2.51
261.091 C18H13O2+ 1 261.091 0.05
261.1271 C19H17O+ 1 261.1274 -0.93
263.143 C19H19O+ 1 263.143 -0.23
265.1585 C19H21O+ 1 265.1587 -0.69
272.1193 C20H16O+ 1 272.1196 -1.16
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
53.0387 115840.5 12
55.0543 45470.1 4
65.0387 609694.8 65
67.0543 2298935 248
69.0335 838340.7 90
69.0699 234158.4 25
71.0492 324541.9 35
77.0385 119654.9 12
79.0543 4559889.4 493
81.0335 317296.2 34
81.07 2714733.9 293
83.0493 390670.8 42
91.0543 9229584.3 999
92.062 67611.7 7
93.0699 3007946.4 325
95.0492 4446213.1 481
95.0856 2295437.4 248
97.0649 378501.2 40
99.0441 118707.7 12
103.0544 1028328.3 111
104.0622 206911.2 22
105.0449 533259.5 57
105.07 4090508.3 442
107.0492 1231778.5 133
107.0857 1440662.5 155
109.0649 1418072.9 153
109.101 80586.8 8
111.0442 233133.9 25
111.0805 312744.5 33
115.0543 2431037 263
116.0621 565241.7 61
117.07 2255368.2 244
119.0857 4400832.4 476
121.0649 5947079.7 643
123.0805 311591.7 33
128.0622 2743054.4 296
129.0701 2050998.3 221
130.0778 729169.2 78
131.0493 921158.4 99
131.0856 2153821.9 233
132.0571 2437367.9 263
133.0647 352201.3 38
133.1013 535615.5 57
134.0733 49450.6 5
135.0805 1287610.6 139
137.0596 122788.1 13
141.0698 3164228.8 342
142.0779 762774 82
143.0857 1021807.9 110
144.0572 2177783.4 235
145.065 4735864.6 512
145.1016 497370.7 53
146.0728 2507961.8 271
147.0806 9014054 975
152.062 754799.9 81
153.0701 1339978.4 145
154.0779 774091.2 83
155.0604 113605.6 12
155.0856 1137645.9 123
156.0938 53402.8 5
157.0648 1077048.1 116
157.1012 213173.4 23
158.0728 4182773.4 452
159.0806 4572060.8 494
160.0883 348325.5 37
161.0962 934478.2 101
163.0753 287014.5 31
165.07 1887223 204
166.0778 920074.8 99
167.0856 1115556.9 120
168.057 542418.4 58
168.0934 177853.6 19
169.0648 2102838.2 227
169.076 183625.1 19
169.1013 513152.1 55
170.0727 1019386 110
171.0805 8979670.1 971
172.0883 692367.5 74
173.0961 1992329.1 215
177.07 113812.2 12
178.0777 1471947.3 159
179.0856 3411503.8 369
180.0933 520065.5 56
181.0649 2603932.2 281
181.1014 461949.3 50
182.0728 1871179.1 202
183.0805 1848195.6 200
184.0884 747539.3 80
185.0962 1046060.2 113
186.1038 222023.7 24
187.0754 109233.5 11
187.1119 300013 32
189.0697 600198.5 64
189.091 79518.7 8
190.0776 930996.8 100
191.0857 1218673.7 131
192.0933 816485.8 88
193.1011 1308380.2 141
194.0726 1601296.8 173
194.109 515505.5 55
195.0804 3364457.9 364
196.0882 1888195.3 204
197.096 1921158.1 207
198.1039 347415.3 37
199.1117 359479.9 38
202.0777 778555.5 84
203.0853 958136.6 103
204.0935 662609.2 71
205.0647 446931.7 48
205.1013 878841.8 95
206.0727 631560.3 68
206.1093 105418.4 11
207.0806 3003895.9 325
207.1171 349822.3 37
208.0885 2954532.7 319
209.0963 2599283 281
210.1041 992404.1 107
211.0761 95701.1 10
211.1119 628532 68
212.1198 402948.5 43
215.0858 828991 89
216.0939 506536.1 54
217.1015 584806.5 63
218.073 555257.1 60
218.1094 112536.9 12
219.0806 1396655.5 151
219.1171 337997.9 36
220.0883 843710.8 91
221.0962 3089892.4 334
222.1039 3340406.3 361
223.1119 1244723.7 134
224.0838 256049.8 27
224.1195 412974.4 44
225.0911 199239.5 21
225.1277 237991.5 25
227.0855 207134.4 22
227.1424 75202.3 8
228.0934 268122.6 29
229.1013 820480.1 88
230.1091 304310.7 32
231.0806 871649.1 94
231.1172 400914.8 43
232.0885 889550.1 96
232.1248 97092.8 10
233.0962 1602897.7 173
234.104 1297469 140
235.1118 1213819.5 131
236.1197 373931.6 40
237.1276 528145.6 57
238.0987 237752 25
238.1348 210773.8 22
239.1067 101728.9 11
239.1431 73997.5 8
242.1092 84555 9
243.1168 75884 8
244.0884 227025.8 24
245.0961 978803 105
246.1039 445820.4 48
247.1119 956357.9 103
248.1194 740528.7 80
249.1274 1042664.3 112
257.0963 257137.7 27
258.1046 115005.3 12
259.1115 268116.1 29
260.1202 88941.3 9
261.091 71887.6 7
261.1271 229720.3 24
263.143 273004.5 29
265.1585 85719.5 9
272.1193 112645 12
//
