ACCESSION: MSBNK-Eawag-EQ319905
RECORD_TITLE: Cortisone; 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 3199
CH$NAME: Cortisone
CH$NAME: 17,21-Dihydroxypregn-4-ene-3,11,20-trione
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O5
CH$EXACT_MASS: 360.19367
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$IUPAC: InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
53-06-5
CH$LINK: CHEBI
16962
CH$LINK: KEGG
C00762
CH$LINK: LIPIDMAPS
LMST02030090
CH$LINK: PUBCHEM
CID:222786
CH$LINK: INCHIKEY
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER
193441
CH$LINK: COMPTOX
DTXSID5022857
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2008
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
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 1.9.6
PK$SPLASH: splash10-0597-4910000000-870c02c495b7e43eb832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -0.91
52.0306 C4H4+ 1 52.0308 -3.1
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 -0.31
55.0179 C3H3O+ 1 55.0178 0.34
55.0542 C4H7+ 1 55.0542 0.24
57.0335 C3H5O+ 1 57.0335 -0.2
57.0699 C4H9+ 1 57.0699 -0.12
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 0.05
67.9892 C3O2+ 1 67.9893 -1.48
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 -0.1
71.0491 C4H7O+ 1 71.0491 0.12
77.0385 C6H5+ 1 77.0386 -1.12
78.0464 C6H6+ 1 78.0464 0.62
79.0542 C6H7+ 1 79.0542 -0.08
80.062 C6H8+ 1 80.0621 -0.52
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.29
83.0491 C5H7O+ 1 83.0491 -0.14
85.0647 C5H9O+ 1 85.0648 -0.6
91.0543 C7H7+ 1 91.0542 0.48
92.0621 C7H8+ 1 92.0621 0.09
93.0699 C7H9+ 1 93.0699 0.68
94.0414 C6H6O+ 1 94.0413 0.68
94.0778 C7H10+ 1 94.0777 1.04
95.0492 C6H7O+ 1 95.0491 0.3
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 0.5
99.044 C5H7O2+ 1 99.0441 -0.36
103.0542 C8H7+ 1 103.0542 -0.16
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
106.0778 C8H10+ 1 106.0777 0.64
107.0491 C7H7O+ 1 107.0491 0.08
107.0855 C8H11+ 1 107.0855 0.22
108.0569 C7H8O+ 1 108.057 -0.43
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 -0.06
111.044 C6H7O2+ 1 111.0441 -0.23
111.0805 C7H11O+ 1 111.0804 0.44
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 0.28
118.0777 C9H10+ 1 118.0777 0.41
119.0492 C8H7O+ 1 119.0491 0.33
119.0605 C7H7N2+ 1 119.0604 1.05
119.0856 C9H11+ 1 119.0855 0.61
120.0571 C8H8O+ 1 120.057 0.78
121.0648 C8H9O+ 1 121.0648 0.32
121.1012 C9H13+ 1 121.1012 0.03
122.0725 C8H10O+ 1 122.0726 -0.71
123.0804 C8H11O+ 1 123.0804 -0.01
125.0597 C7H9O2+ 1 125.0597 0.35
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.1
130.0778 C10H10+ 1 130.0777 0.6
131.0493 C9H7O+ 1 131.0491 1.21
131.0856 C10H11+ 1 131.0855 0.33
132.057 C9H8O+ 1 132.057 0.1
132.0934 C10H12+ 1 132.0934 0.52
133.0648 C9H9O+ 1 133.0648 0.37
133.1012 C10H13+ 1 133.1012 0.17
134.0727 C9H10O+ 1 134.0726 0.62
135.0805 C9H11O+ 1 135.0804 0.29
135.1169 C10H15+ 1 135.1168 0.24
137.0597 C8H9O2+ 1 137.0597 0.03
137.0962 C9H13O+ 1 137.0961 0.57
139.0753 C8H11O2+ 1 139.0754 -0.55
141.0699 C11H9+ 1 141.0699 0.02
142.0778 C11H10+ 1 142.0777 0.55
143.0856 C11H11+ 1 143.0855 0.58
144.057 C10H8O+ 1 144.057 0.23
144.0935 C11H12+ 1 144.0934 1.17
145.0649 C10H9O+ 1 145.0648 0.4
145.1012 C11H13+ 1 145.1012 0.3
146.0726 C10H10O+ 1 146.0726 0.16
146.1089 C11H14+ 1 146.109 -0.9
147.0805 C10H11O+ 1 147.0804 0.33
147.1169 C11H15+ 1 147.1168 0.22
148.0883 C10H12O+ 1 148.0883 0.02
149.0599 C9H9O2+ 1 149.0597 1.37
149.0961 C10H13O+ 1 149.0961 0.39
152.0622 C12H8+ 1 152.0621 1.24
153.0699 C12H9+ 1 153.0699 0.41
154.0778 C12H10+ 1 154.0777 0.31
155.0604 C10H7N2+ 1 155.0604 0.36
155.0856 C12H11+ 1 155.0855 0.34
156.0934 C12H12+ 1 156.0934 0.63
157.0649 C11H9O+ 1 157.0648 0.56
157.1013 C12H13+ 1 157.1012 0.78
158.0728 C11H10O+ 1 158.0726 1.35
158.1091 C12H14+ 1 158.109 0.62
159.0805 C11H11O+ 1 159.0804 0.18
159.1169 C12H15+ 1 159.1168 0.46
160.0885 C11H12O+ 1 160.0883 1.21
160.1251 C12H16+ 1 160.1247 3.11
161.0961 C11H13O+ 1 161.0961 0.18
162.1035 C11H14O+ 1 162.1039 -2.57
163.1118 C11H15O+ 1 163.1117 0.11
165.0699 C13H9+ 1 165.0699 0.2
166.0777 C13H10+ 1 166.0777 0.17
167.0855 C13H11+ 1 167.0855 0.08
168.0934 C13H12+ 1 168.0934 0.23
169.0647 C12H9O+ 1 169.0648 -0.54
169.1012 C13H13+ 1 169.1012 0.14
170.0725 C12H10O+ 1 170.0726 -0.86
170.109 C13H14+ 1 170.109 -0.13
171.0805 C12H11O+ 1 171.0804 0.05
171.1168 C13H15+ 1 171.1168 0.08
172.088 C12H12O+ 1 172.0883 -1.43
172.1247 C13H16+ 1 172.1247 0.22
173.0961 C12H13O+ 1 173.0961 0.28
173.1327 C13H17+ 1 173.1325 1.46
174.104 C12H14O+ 1 174.1039 0.31
175.1119 C12H15O+ 1 175.1117 0.68
176.1193 C12H16O+ 1 176.1196 -1.68
178.0779 C14H10+ 1 178.0777 0.94
179.0856 C14H11+ 1 179.0855 0.13
180.0934 C14H12+ 1 180.0934 0.38
181.0649 C13H9O+ 1 181.0648 0.38
181.1012 C14H13+ 1 181.1012 0.35
182.0727 C13H10O+ 1 182.0726 0.57
182.1091 C14H14+ 1 182.109 0.7
183.0805 C13H11O+ 1 183.0804 0.54
183.1169 C14H15+ 1 183.1168 0.24
184.0886 C13H12O+ 1 184.0883 1.7
184.1244 C14H16+ 1 184.1247 -1.31
185.0959 C13H13O+ 1 185.0961 -0.76
185.1325 C14H17+ 1 185.1325 0.29
186.1038 C13H14O+ 1 186.1039 -0.57
186.1403 C14H18+ 1 186.1403 -0.12
187.0753 C12H11O2+ 1 187.0754 -0.03
187.1116 C13H15O+ 1 187.1117 -0.54
187.1481 C14H19+ 1 187.1481 -0.09
188.1197 C13H16O+ 1 188.1196 0.76
189.0699 C15H9+ 1 189.0699 0.23
189.0908 C12H13O2+ 1 189.091 -1.04
189.1276 C13H17O+ 1 189.1274 1.21
190.0779 C15H10+ 1 190.0777 0.83
191.0856 C15H11+ 1 191.0855 0.23
192.0934 C15H12+ 1 192.0934 0.15
193.1012 C15H13+ 1 193.1012 0.28
194.0723 C14H10O+ 1 194.0726 -1.48
194.1091 C15H14+ 1 194.109 0.76
195.0807 C14H11O+ 1 195.0804 1.27
195.1169 C15H15+ 1 195.1168 0.37
196.0883 C14H12O+ 1 196.0883 0.07
196.1245 C15H16+ 1 196.1247 -0.93
197.0962 C14H13O+ 1 197.0961 0.6
197.1325 C15H17+ 1 197.1325 0.32
198.1039 C14H14O+ 1 198.1039 0.07
198.1403 C15H18+ 1 198.1403 -0.26
199.1118 C14H15O+ 1 199.1117 0.04
199.148 C15H19+ 1 199.1481 -0.64
200.1195 C14H16O+ 1 200.1196 -0.33
200.1562 C15H20+ 1 200.156 1.24
201.1275 C14H17O+ 1 201.1274 0.39
202.1351 C14H18O+ 1 202.1352 -0.38
203.0855 C16H11+ 1 203.0855 -0.33
203.1431 C14H19O+ 1 203.143 0.48
204.0932 C16H12+ 1 204.0934 -0.6
205.1013 C16H13+ 1 205.1012 0.6
206.1091 C16H14+ 1 206.109 0.62
207.0808 C15H11O+ 1 207.0804 1.88
207.1169 C16H15+ 1 207.1168 0.5
208.0885 C15H12O+ 1 208.0883 1.17
208.1245 C16H16+ 1 208.1247 -0.73
209.0962 C15H13O+ 1 209.0961 0.57
209.1326 C16H17+ 1 209.1325 0.35
210.1045 C15H14O+ 1 210.1039 2.63
210.1405 C16H18+ 1 210.1403 1.13
211.112 C15H15O+ 1 211.1117 0.99
211.1484 C16H19+ 1 211.1481 1.39
212.1194 C15H16O+ 1 212.1196 -0.6
212.1562 C16H20+ 1 212.156 1.12
213.1274 C15H17O+ 1 213.1274 0.23
213.1636 C16H21+ 1 213.1638 -0.6
214.1356 C15H18O+ 1 214.1352 1.79
215.0849 C17H11+ 1 215.0855 -2.68
215.1069 C14H15O2+ 1 215.1067 1.13
215.1428 C15H19O+ 1 215.143 -0.94
216.0931 C17H12+ 1 216.0934 -1.26
217.1012 C17H13+ 1 217.1012 0.34
218.109 C17H14+ 1 218.109 0.13
219.1171 C17H15+ 1 219.1168 1.2
220.0883 C16H12O+ 1 220.0883 0.2
220.1245 C17H16+ 1 220.1247 -0.51
221.0962 C16H13O+ 1 221.0961 0.72
221.1327 C17H17+ 1 221.1325 0.87
222.104 C16H14O+ 1 222.1039 0.47
222.14 C17H18+ 1 222.1403 -1.18
223.1117 C16H15O+ 1 223.1117 -0.37
223.1481 C17H19+ 1 223.1481 -0.03
224.1197 C16H16O+ 1 224.1196 0.37
224.1561 C17H20+ 1 224.156 0.66
225.1276 C16H17O+ 1 225.1274 0.79
225.1637 C17H21+ 1 225.1638 -0.52
226.1352 C16H18O+ 1 226.1352 0.06
227.1431 C16H19O+ 1 227.143 0.3
228.1506 C16H20O+ 1 228.1509 -1.04
229.1012 C18H13+ 1 229.1012 0.28
229.1588 C16H21O+ 1 229.1587 0.52
231.1172 C18H15+ 1 231.1168 1.57
232.125 C18H16+ 1 232.1247 1.63
233.0959 C17H13O+ 1 233.0961 -0.86
233.1326 C18H17+ 1 233.1325 0.4
234.1039 C17H14O+ 1 234.1039 -0.11
235.1121 C17H15O+ 1 235.1117 1.52
235.1478 C18H19+ 1 235.1481 -1.35
236.1196 C17H16O+ 1 236.1196 -0.03
237.1274 C17H17O+ 1 237.1274 -0.01
237.1637 C18H21+ 1 237.1638 -0.41
238.1351 C17H18O+ 1 238.1352 -0.7
239.143 C17H19O+ 1 239.143 -0.13
240.1512 C17H20O+ 1 240.1509 1.35
241.1588 C17H21O+ 1 241.1587 0.41
242.1298 C16H18O2+ 1 242.1301 -1.45
242.1665 C17H22O+ 1 242.1665 -0.15
243.1381 C16H19O2+ 1 243.138 0.67
247.1113 C18H15O+ 1 247.1117 -1.67
249.1272 C18H17O+ 1 249.1274 -0.77
251.1432 C18H19O+ 1 251.143 0.79
252.1512 C18H20O+ 1 252.1509 1.16
253.1233 C17H17O2+ 1 253.1223 4.12
253.1581 C18H21O+ 1 253.1587 -2.3
254.1298 C17H18O2+ 1 254.1301 -1.26
255.1385 C17H19O2+ 1 255.138 2.21
255.1742 C18H23O+ 1 255.1743 -0.56
256.1825 C18H24O+ 1 256.1822 1.18
257.1531 C17H21O2+ 1 257.1536 -1.93
258.1615 C17H22O2+ 1 258.1614 0.42
265.1587 C19H21O+ 1 265.1587 -0.16
267.1385 C18H19O2+ 1 267.138 1.96
269.1535 C18H21O2+ 1 269.1536 -0.28
284.1777 C19H24O2+ 1 284.1771 2.28
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
50.0151 85256.3 3
51.0229 238845.3 9
52.0306 43797.3 1
53.0022 91507.6 3
53.0386 1069870.6 42
55.0179 3798740.5 149
55.0542 3620777.8 142
57.0335 437438.8 17
57.0699 83033.7 3
65.0386 900920.4 35
67.0542 5328847.5 210
67.9892 51651.6 2
69.0335 1521578.8 60
69.0699 2933046.5 115
71.0491 752869.2 29
77.0385 1359726.9 53
78.0464 57369.3 2
79.0542 12723396 502
80.062 69651.9 2
81.0335 751065.4 29
81.0699 8532956 336
83.0491 7726334.5 304
85.0647 82019.1 3
91.0543 18753868 740
92.0621 80920.8 3
93.0699 19223212 758
94.0414 72264.6 2
94.0778 55575.9 2
95.0492 4631784 182
95.0855 3872530.5 152
97.0648 10790336 425
99.044 91287 3
103.0542 1942418.8 76
104.0621 271883.2 10
105.0448 1792746 70
105.0699 25316484 999
106.0778 59253.6 2
107.0491 3484535.2 137
107.0855 12214029 481
108.0569 243308.1 9
109.0648 2852982.8 112
109.1012 315252.8 12
111.044 168488.9 6
111.0805 192600.2 7
115.0542 2768031 109
116.0621 1013234.5 39
117.0699 7606201 300
118.0777 93544.2 3
119.0492 599803.7 23
119.0605 618436.9 24
119.0856 10072227 397
120.0571 73773.1 2
121.0648 19402758 765
121.1012 3377519.8 133
122.0725 97317.1 3
123.0804 3009057.2 118
125.0597 51371.4 2
128.0621 3715067.5 146
129.0699 4742954 187
130.0778 3232081.2 127
131.0493 305610.3 12
131.0856 5772126 227
132.057 519426.5 20
132.0934 92564.9 3
133.0648 2537114.8 100
133.1012 2734811.5 107
134.0727 388600.7 15
135.0805 2711587 107
135.1169 1336375.5 52
137.0597 89169.2 3
137.0962 340733.1 13
139.0753 85153.1 3
141.0699 2356337 92
142.0778 2660415.5 104
143.0856 5854424.5 231
144.057 603088.4 23
144.0935 525115.4 20
145.0649 1665541.6 65
145.1012 8950948 353
146.0726 807527.8 31
146.1089 173048 6
147.0805 3850342.8 151
147.1169 535155.8 21
148.0883 8647898 341
149.0599 75864.3 2
149.0961 794325 31
152.0622 277848.8 10
153.0699 1300072.8 51
154.0778 1180084.4 46
155.0604 428172.2 16
155.0856 3694704 145
156.0934 1066674.9 42
157.0649 843236.8 33
157.1013 2755375 108
158.0728 773534.9 30
158.1091 314000.4 12
159.0805 2166301.8 85
159.1169 1181539.4 46
160.0885 336694.8 13
160.1251 51610 2
161.0961 1961743.4 77
162.1035 143707.3 5
163.1118 14837360 585
165.0699 1967445.6 77
166.0777 1128038.8 44
167.0855 2316789.8 91
168.0934 1362104.4 53
169.0647 307276.3 12
169.1012 3076963 121
170.0725 216057.2 8
170.109 465609.6 18
171.0805 1208198.5 47
171.1168 1396101.5 55
172.088 289235.2 11
172.1247 98597.7 3
173.0961 1226027.9 48
173.1327 321778.1 12
174.104 1599164.1 63
175.1119 695539.7 27
176.1193 67077.7 2
178.0779 689800.1 27
179.0856 1875455.4 74
180.0934 1324398.9 52
181.0649 241413.1 9
181.1012 2480957 97
182.0727 268304.8 10
182.1091 909733.8 35
183.0805 588511.7 23
183.1169 2365905.2 93
184.0886 408661.4 16
184.1244 298181.1 11
185.0959 787106.6 31
185.1325 1505462.1 59
186.1038 93407.5 3
186.1403 300623.5 11
187.0753 60801 2
187.1116 506603.7 19
187.1481 77140 3
188.1197 93746.8 3
189.0699 61404.3 2
189.0908 169879.3 6
189.1276 530364.4 20
190.0779 195742.7 7
191.0856 884766.4 34
192.0934 901770.6 35
193.1012 1392357.6 54
194.0723 81216.9 3
194.1091 665483.7 26
195.0807 526865.4 20
195.1169 1602097.1 63
196.0883 366014.9 14
196.1245 381826.9 15
197.0962 741948.1 29
197.1325 1140375.2 44
198.1039 234505.3 9
198.1403 210002.9 8
199.1118 891542.4 35
199.148 570707.5 22
200.1195 178247.2 7
200.1562 226104.8 8
201.1275 259348.2 10
202.1351 82488.7 3
203.0855 356444.5 14
203.1431 53421.7 2
204.0932 262373.9 10
205.1013 719571.6 28
206.1091 744490.4 29
207.0808 86031.3 3
207.1169 938299.9 37
208.0885 300905.8 11
208.1245 402824.5 15
209.0962 750278.9 29
209.1326 948839.6 37
210.1045 316683.2 12
210.1405 85117.7 3
211.112 790212.4 31
211.1484 281669.1 11
212.1194 62764.2 2
212.1562 47398.6 1
213.1274 516016.5 20
213.1636 181118.5 7
214.1356 99338.5 3
215.0849 63458.9 2
215.1069 76801.6 3
215.1428 195958.8 7
216.0931 80697.4 3
217.1012 469186.2 18
218.109 228726.2 9
219.1171 423810.8 16
220.0883 42489 1
220.1245 198180.7 7
221.0962 177715 7
221.1327 361193.4 14
222.104 160697.6 6
222.14 85697.1 3
223.1117 371699 14
223.1481 404283.1 15
224.1197 318451 12
224.1561 77169.9 3
225.1276 1173129.6 46
225.1637 99650 3
226.1352 1261289.5 49
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//
