ACCESSION: MSBNK-CASMI_2016-SM874401
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8744
CH$NAME: Prednisone
CH$NAME: Fernisone
CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O5
CH$EXACT_MASS: 358.17802
CH$SMILES: CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO
CH$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
CH$LINK: CAS
53-03-2
CH$LINK: PUBCHEM
CID:4900
CH$LINK: INCHIKEY
XOFYZVNMUHMLCC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4731
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.583 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 359.185
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0abd-1985000000-348a828cc6ca9464410b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0545 C4H7+ 1 55.0542 4.99
57.0337 C3H5O+ 1 57.0335 3.1
65.0388 C5H5+ 1 65.0386 2.74
67.0543 C5H7+ 1 67.0542 1.18
69.0336 C4H5O+ 1 69.0335 1.3
69.07 C5H9+ 1 69.0699 2.06
71.0493 C4H7O+ 1 71.0491 1.84
73.0648 C4H9O+ 1 73.0648 0.71
75.0441 C3H7O2+ 1 75.0441 0.58
77.0387 C6H5+ 1 77.0386 1.91
79.0542 C6H7+ 1 79.0542 0.24
81.0335 C5H5O+ 1 81.0335 -0.09
81.0699 C6H9+ 1 81.0699 0.37
83.0492 C5H7O+ 1 83.0491 1.17
85.0284 C4H5O2+ 1 85.0284 0.42
85.0648 C5H9O+ 1 85.0648 0.68
91.0542 C7H7+ 1 91.0542 -0.09
93.0699 C7H9+ 1 93.0699 -0.04
95.0492 C6H7O+ 1 95.0491 0.36
95.0856 C7H11+ 1 95.0855 0.27
97.0649 C6H9O+ 1 97.0648 0.73
99.044 C5H7O2+ 1 99.0441 -0.28
99.0806 C6H11O+ 1 99.0804 1.94
101.0597 C5H9O2+ 1 101.0597 0.25
105.0699 C8H9+ 1 105.0699 0.12
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 -0.02
109.0648 C7H9O+ 1 109.0648 0.21
109.1012 C8H13+ 1 109.1012 0.42
111.0441 C6H7O2+ 1 111.0441 0.09
111.0804 C7H11O+ 1 111.0804 -0.19
113.0596 C6H9O2+ 1 113.0597 -1.05
115.0545 C9H7+ 1 115.0542 2.33
115.0754 C6H11O2+ 1 115.0754 -0.02
116.0621 C9H8+ 1 116.0621 0.41
117.0699 C9H9+ 1 117.0699 -0.05
119.0855 C9H11+ 1 119.0855 0.09
121.0648 C8H9O+ 1 121.0648 0.17
123.044 C7H7O2+ 1 123.0441 -0.74
123.0804 C8H11O+ 1 123.0804 -0.06
125.0597 C7H9O2+ 1 125.0597 0.02
125.0961 C8H13O+ 1 125.0961 -0.11
128.0619 C10H8+ 1 128.0621 -1.26
129.0699 C10H9+ 1 129.0699 0.4
131.0855 C10H11+ 1 131.0855 -0.56
132.0571 C9H8O+ 1 132.057 1.11
133.0648 C9H9O+ 1 133.0648 0.05
133.1012 C10H13+ 1 133.1012 -0.01
135.0804 C9H11O+ 1 135.0804 0.03
137.0597 C8H9O2+ 1 137.0597 -0.08
137.096 C9H13O+ 1 137.0961 -0.47
139.0754 C8H11O2+ 1 139.0754 0.63
141.0547 C7H9O3+ 1 141.0546 0.58
141.0699 C11H9+ 1 141.0699 0.49
143.0854 C11H11+ 1 143.0855 -0.69
144.0571 C10H8O+ 1 144.057 0.7
145.0648 C10H9O+ 1 145.0648 -0.1
145.1012 C11H13+ 1 145.1012 0.26
146.0726 C10H10O+ 1 146.0726 -0.04
147.0804 C10H11O+ 1 147.0804 -0.21
149.0596 C9H9O2+ 1 149.0597 -0.58
149.0962 C10H13O+ 1 149.0961 0.69
151.0754 C9H11O2+ 1 151.0754 0.3
152.0623 C12H8+ 1 152.0621 1.31
153.0699 C12H9+ 1 153.0699 -0.07
153.0911 C9H13O2+ 1 153.091 0.46
155.0701 C8H11O3+ 1 155.0703 -1.12
155.0856 C12H11+ 1 155.0855 0.28
157.0648 C11H9O+ 1 157.0648 -0.02
157.1012 C12H13+ 1 157.1012 0.32
158.0726 C11H10O+ 1 158.0726 -0.28
159.0805 C11H11O+ 1 159.0804 0.12
160.0885 C11H12O+ 1 160.0883 1.38
161.0961 C11H13O+ 1 161.0961 0.17
163.0754 C10H11O2+ 1 163.0754 0.26
165.0699 C13H9+ 1 165.0699 0.19
165.091 C10H13O2+ 1 165.091 0.03
167.0706 C9H11O3+ 1 167.0703 1.95
167.0855 C13H11+ 1 167.0855 -0.41
169.0649 C12H9O+ 1 169.0648 0.68
169.0768 C11H9N2+ 1 169.076 4.46
169.1013 C13H13+ 1 169.1012 0.72
170.0727 C12H10O+ 1 170.0726 0.61
171.0804 C12H11O+ 1 171.0804 0.01
172.0881 C12H12O+ 1 172.0883 -0.77
173.0962 C12H13O+ 1 173.0961 0.58
175.0756 C11H11O2+ 1 175.0754 1.18
175.1118 C12H15O+ 1 175.1117 0.35
177.0911 C11H13O2+ 1 177.091 0.69
178.0782 C14H10+ 1 178.0777 2.57
179.0856 C14H11+ 1 179.0855 0.45
180.0934 C14H12+ 1 180.0934 0.3
181.0646 C13H9O+ 1 181.0648 -0.99
181.0857 C10H13O3+ 1 181.0859 -1.3
181.1011 C14H13+ 1 181.1012 -0.53
182.0727 C13H10O+ 1 182.0726 0.21
183.0805 C13H11O+ 1 183.0804 0.06
183.1018 C10H15O3+ 1 183.1016 1.34
183.1166 C14H15+ 1 183.1168 -1.23
184.0883 C13H12O+ 1 184.0883 0.42
185.0597 C12H9O2+ 1 185.0597 -0.18
185.0962 C13H13O+ 1 185.0961 0.43
186.1042 C13H14O+ 1 186.1039 1.43
187.0753 C12H11O2+ 1 187.0754 -0.06
187.1118 C13H15O+ 1 187.1117 0.55
189.0912 C12H13O2+ 1 189.091 1.19
191.0855 C15H11+ 1 191.0855 -0.16
192.0938 C15H12+ 1 192.0934 2.48
192.1225 C8H18NO4+ 1 192.123 -2.86
193.101 C15H13+ 1 193.1012 -0.83
194.0726 C14H10O+ 1 194.0726 0.03
194.1087 C15H14+ 1 194.109 -1.59
195.0805 C14H11O+ 1 195.0804 0.44
195.1015 C11H15O3+ 1 195.1016 -0.17
195.1169 C15H15+ 1 195.1168 0.63
196.0883 C14H12O+ 1 196.0883 0.38
197.0962 C14H13O+ 1 197.0961 0.4
198.104 C14H14O+ 1 198.1039 0.5
199.1117 C14H15O+ 1 199.1117 -0.02
201.091 C13H13O2+ 1 201.091 -0.24
201.1273 C14H17O+ 1 201.1274 -0.66
203.1068 C13H15O2+ 1 203.1067 0.63
204.0931 C16H12+ 1 204.0934 -1.01
205.1014 C16H13+ 1 205.1012 1.1
207.0808 C15H11O+ 1 207.0804 1.69
207.117 C16H15+ 1 207.1168 0.62
208.0883 C15H12O+ 1 208.0883 0.09
209.0961 C15H13O+ 1 209.0961 -0.1
209.1328 C16H17+ 1 209.1325 1.46
210.1039 C15H14O+ 1 210.1039 0.07
211.1117 C15H15O+ 1 211.1117 -0.05
212.1195 C15H16O+ 1 212.1196 -0.1
213.0907 C14H13O2+ 1 213.091 -1.47
213.1274 C15H17O+ 1 213.1274 -0.07
215.1067 C14H15O2+ 1 215.1067 0.23
217.1013 C17H13+ 1 217.1012 0.4
218.1089 C17H14+ 1 218.109 -0.56
219.0803 C16H11O+ 1 219.0804 -0.77
219.117 C17H15+ 1 219.1168 0.58
220.0882 C16H12O+ 1 220.0883 -0.19
221.0962 C16H13O+ 1 221.0961 0.39
221.1326 C17H17+ 1 221.1325 0.42
222.104 C16H14O+ 1 222.1039 0.2
223.1118 C16H15O+ 1 223.1117 0.09
224.0826 C15H12O2+ 1 224.0832 -2.71
224.1194 C16H16O+ 1 224.1196 -0.63
225.0911 C15H13O2+ 1 225.091 0.31
225.1275 C16H17O+ 1 225.1274 0.27
227.1064 C15H15O2+ 1 227.1067 -1.05
227.1431 C16H19O+ 1 227.143 0.25
228.0935 C18H12+ 1 228.0934 0.63
229.1012 C18H13+ 1 229.1012 0.25
230.1092 C18H14+ 1 230.109 0.87
231.0805 C17H11O+ 1 231.0804 0.47
233.0964 C17H13O+ 1 233.0961 1.17
233.1322 C18H17+ 1 233.1325 -1.23
234.104 C17H14O+ 1 234.1039 0.4
235.1119 C17H15O+ 1 235.1117 0.56
236.1196 C17H16O+ 1 236.1196 0.19
237.1274 C17H17O+ 1 237.1274 0.08
238.0984 C16H14O2+ 1 238.0988 -1.65
238.1352 C17H18O+ 1 238.1352 0.11
239.1067 C16H15O2+ 1 239.1067 0.3
239.143 C17H19O+ 1 239.143 -0.19
241.1219 C16H17O2+ 1 241.1223 -1.56
243.1167 C19H15+ 1 243.1168 -0.57
243.1387 C16H19O2+ 1 243.138 3.21
245.0965 C18H13O+ 1 245.0961 1.69
245.1326 C19H17+ 1 245.1325 0.6
246.1042 C18H14O+ 1 246.1039 1.15
247.1117 C18H15O+ 1 247.1117 0
247.1481 C19H19+ 1 247.1481 -0.16
248.1197 C18H16O+ 1 248.1196 0.39
249.1275 C18H17O+ 1 249.1274 0.41
250.1351 C18H18O+ 1 250.1352 -0.48
251.1069 C17H15O2+ 1 251.1067 0.79
251.1432 C18H19O+ 1 251.143 0.46
252.1512 C18H20O+ 1 252.1509 1.26
253.1223 C17H17O2+ 1 253.1223 0.17
253.1588 C18H21O+ 1 253.1587 0.26
255.138 C17H19O2+ 1 255.138 0.21
257.096 C19H13O+ 1 257.0961 -0.27
258.1039 C19H14O+ 1 258.1039 -0.18
259.1119 C19H15O+ 1 259.1117 0.49
259.1477 C20H19+ 1 259.1481 -1.67
260.1195 C19H16O+ 1 260.1196 -0.37
261.1275 C19H17O+ 1 261.1274 0.29
262.1352 C19H18O+ 1 262.1352 0.02
263.1068 C18H15O2+ 1 263.1067 0.36
263.1432 C19H19O+ 1 263.143 0.45
264.1507 C19H20O+ 1 264.1509 -0.52
265.1226 C18H17O2+ 1 265.1223 1.09
265.1588 C19H21O+ 1 265.1587 0.26
267.138 C18H19O2+ 1 267.138 0.33
267.1742 C19H23O+ 1 267.1743 -0.39
269.1533 C18H21O2+ 1 269.1536 -1.11
272.1194 C20H16O+ 1 272.1196 -0.46
275.1431 C20H19O+ 1 275.143 0.11
276.1136 C19H16O2+ 1 276.1145 -3.1
277.1237 C19H17O2+ 1 277.1223 4.91
277.1588 C20H21O+ 1 277.1587 0.48
279.1378 C19H19O2+ 1 279.138 -0.66
280.146 C19H20O2+ 1 280.1458 0.62
281.1537 C19H21O2+ 1 281.1536 0.36
283.1697 C19H23O2+ 1 283.1693 1.69
287.1431 C21H19O+ 1 287.143 0.21
290.1302 C20H18O2+ 1 290.1301 0.35
292.1457 C20H20O2+ 1 292.1458 -0.35
293.1537 C20H21O2+ 1 293.1536 0.45
295.1695 C20H23O2+ 1 295.1693 0.69
297.1486 C19H21O3+ 1 297.1485 0.43
299.1637 C19H23O3+ 1 299.1642 -1.68
305.1538 C21H21O2+ 1 305.1536 0.51
311.1638 C20H23O3+ 1 311.1642 -1.15
313.1799 C20H25O3+ 1 313.1798 0.16
323.1643 C21H23O3+ 1 323.1642 0.38
341.1749 C21H25O4+ 1 341.1747 0.62
359.1854 C21H27O5+ 1 359.1853 0.23
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
55.0545 321588.1 16
57.0337 80917.8 4
65.0388 53119.3 2
67.0543 828309.4 42
69.0336 592084.4 30
69.07 317009.2 16
71.0493 344958 17
73.0648 201354.5 10
75.0441 73886.5 3
77.0387 93891.7 4
79.0542 1295348.2 66
81.0335 204255.8 10
81.0699 1573176.9 80
83.0492 517908.2 26
85.0284 74798.4 3
85.0648 200928.3 10
91.0542 1330666.6 68
93.0699 3313211.8 169
95.0492 1677588.8 86
95.0856 2378895.2 121
97.0649 704318.9 36
99.044 384324.2 19
99.0806 67091.8 3
101.0597 588829.4 30
105.0699 1679462.2 86
107.0492 234219.8 12
107.0855 2420918.2 124
109.0648 2179437 111
109.1012 438767.8 22
111.0441 276931.8 14
111.0804 875979.4 44
113.0596 102486.8 5
115.0545 216364.6 11
115.0754 59314.6 3
116.0621 49647.7 2
117.0699 910843.4 46
119.0855 1435172.4 73
121.0648 4224571.5 216
123.044 70938.4 3
123.0804 1151082.2 59
125.0597 200200.9 10
125.0961 492854.5 25
128.0619 92842.1 4
129.0699 364976.9 18
131.0855 1073082.9 55
132.0571 111384.5 5
133.0648 623056.9 31
133.1012 240555.7 12
135.0804 3727188.5 191
137.0597 292848.5 15
137.096 838515.6 43
139.0754 654782.8 33
141.0547 51944.9 2
141.0699 376601.2 19
143.0854 472732.8 24
144.0571 324987.4 16
145.0648 1525263 78
145.1012 210025.9 10
146.0726 609660.1 31
147.0804 14199451 728
149.0596 94065 4
149.0962 203748.3 10
151.0754 213631.4 10
152.0623 54418.3 2
153.0699 319478.2 16
153.0911 974157.6 49
155.0701 76500.9 3
155.0856 326857.7 16
157.0648 95540.8 4
157.1012 178274 9
158.0726 917719.4 47
159.0805 5360094 274
160.0885 252099.4 12
161.0961 2621710.2 134
163.0754 1013742.9 51
165.0699 189728.7 9
165.091 268429.3 13
167.0706 57145.9 2
167.0855 408583.3 20
169.0649 339957.4 17
169.0768 49662.5 2
169.1013 365253.8 18
170.0727 207880.9 10
171.0804 8976917 460
172.0881 236298.5 12
173.0962 4165211.5 213
175.0756 204405 10
175.1118 86399.1 4
177.0911 423770.6 21
178.0782 82008.2 4
179.0856 1104570.5 56
180.0934 88274.7 4
181.0646 238796.7 12
181.0857 567740.6 29
181.1011 354727.6 18
182.0727 498039.8 25
183.0805 1139584.8 58
183.1018 971364.6 49
183.1166 65155.6 3
184.0883 262189.1 13
185.0597 292667.1 15
185.0962 1525260.2 78
186.1042 255684.8 13
187.0753 1836716.2 94
187.1118 1606979.5 82
189.0912 711477.1 36
191.0855 113497.3 5
192.0938 61429.5 3
192.1225 50112.4 2
193.101 331488.6 16
194.0726 256374.4 13
194.1087 80825.2 4
195.0805 866210.1 44
195.1015 85951.9 4
195.1169 233454.6 11
196.0883 472490.5 24
197.0962 4511094.5 231
198.104 207441.3 10
199.1117 2092979.2 107
201.091 110915.1 5
201.1273 112315.2 5
203.1068 197200.8 10
204.0931 217415.4 11
205.1014 231076.8 11
207.0808 234882.2 12
207.117 399049.7 20
208.0883 1102604.2 56
209.0961 2578992.5 132
209.1328 291535.1 14
210.1039 883755.3 45
211.1117 2025991.8 103
212.1195 541645.3 27
213.0907 345972.2 17
213.1274 2176608 111
215.1067 752947.9 38
217.1013 83816.5 4
218.1089 79865.7 4
219.0803 195600.8 10
219.117 446871.5 22
220.0882 327741.9 16
221.0962 2008991.1 103
221.1326 220565.4 11
222.104 2717108.2 139
223.1118 2546900.8 130
224.0826 64002.8 3
224.1194 328633.4 16
225.0911 283735.3 14
225.1275 2026898.9 103
227.1064 553397.3 28
227.1431 1277184 65
228.0935 79028.6 4
229.1012 67867.1 3
230.1092 114411.6 5
231.0805 232275.5 11
233.0964 544380.4 27
233.1322 71065.1 3
234.104 946531.4 48
235.1119 2192823 112
236.1196 390363 20
237.1274 7365982.5 377
238.0984 450515.2 23
238.1352 273509.7 14
239.1067 1488712.2 76
239.143 1654670 84
241.1219 372847.8 19
243.1167 109932 5
243.1387 70677 3
245.0965 319862.1 16
245.1326 203964.6 10
246.1042 547041.9 28
247.1117 850139.6 43
247.1481 98233.2 5
248.1197 1223348.1 62
249.1275 2206321 113
250.1351 212533 10
251.1069 83214 4
251.1432 927419.8 47
252.1512 188692.5 9
253.1223 2436736.5 124
253.1588 848225 43
255.138 1889385.8 96
257.096 194684.5 9
258.1039 184318.9 9
259.1119 230133.4 11
259.1477 73415.4 3
260.1195 334537.1 17
261.1275 1813445.8 92
262.1352 864136.7 44
263.1068 220061 11
263.1432 2985904.8 153
264.1507 1058124 54
265.1226 340960.5 17
265.1588 5348037 274
267.138 4956547 254
267.1742 697966.6 35
269.1533 74736.3 3
272.1194 524321.3 26
275.1431 776260.1 39
276.1136 83367.9 4
277.1237 369431.2 18
277.1588 3063466.8 157
279.1378 535234.8 27
280.146 100981.7 5
281.1537 1179741.4 60
283.1697 997777.8 51
287.1431 1485574.1 76
290.1302 240586 12
292.1457 448634.9 23
293.1537 1447691.1 74
295.1695 5818388.5 298
297.1486 698005.7 35
299.1637 57090.5 2
305.1538 3725991.8 191
311.1638 976796.5 50
313.1799 7316755.5 375
323.1643 6895562 353
341.1749 14594914 748
359.1854 19480090 999
//
