ACCESSION: MSBNK-Eawag-EQ319906
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-052g-5900000000-4f705736bd665f2e1933
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -0.72
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 0.86
57.0699 C4H9+ 1 57.0699 0.76
59.0492 C3H7O+ 1 59.0491 0.99
63.0228 C5H3+ 1 63.0229 -2.8
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 0.28
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 0.05
71.0492 C4H7O+ 1 71.0491 0.69
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.08
80.0621 C6H8+ 1 80.0621 0.85
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.29
82.0413 C5H6O+ 1 82.0413 0.17
83.0491 C5H7O+ 1 83.0491 -0.14
85.0648 C5H9O+ 1 85.0648 -0.02
91.0543 C7H7+ 1 91.0542 0.37
92.062 C7H8+ 1 92.0621 -0.89
93.0699 C7H9+ 1 93.0699 0.57
94.0414 C6H6O+ 1 94.0413 0.89
94.0778 C7H10+ 1 94.0777 0.94
95.0492 C6H7O+ 1 95.0491 0.3
95.0855 C7H11+ 1 95.0855 0.14
97.0648 C6H9O+ 1 97.0648 0.5
99.0441 C5H7O2+ 1 99.0441 0.85
102.0465 C8H6+ 1 102.0464 1.36
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.27
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
106.0415 C7H6O+ 1 106.0413 1.36
106.0778 C8H10+ 1 106.0777 0.74
107.0491 C7H7O+ 1 107.0491 0.08
107.0855 C8H11+ 1 107.0855 0.03
108.057 C7H8O+ 1 108.057 0.22
109.0648 C7H9O+ 1 109.0648 0.17
111.044 C6H7O2+ 1 111.0441 -0.05
111.0806 C7H11O+ 1 111.0804 1.34
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.59
117.0699 C9H9+ 1 117.0699 0.2
118.0778 C9H10+ 1 118.0777 0.75
119.0492 C8H7O+ 1 119.0491 0.58
119.0604 C7H7N2+ 1 119.0604 0.21
119.0856 C9H11+ 1 119.0855 0.53
120.0571 C8H8O+ 1 120.057 1.03
120.0934 C9H12+ 1 120.0934 0.15
121.0648 C8H9O+ 1 121.0648 0.24
121.1012 C9H13+ 1 121.1012 -0.06
122.0726 C8H10O+ 1 122.0726 -0.05
123.0804 C8H11O+ 1 123.0804 -0.01
127.0542 C10H7+ 1 127.0542 -0.37
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.1
130.0778 C10H10+ 1 130.0777 0.6
131.0492 C9H7O+ 1 131.0491 0.45
131.0856 C10H11+ 1 131.0855 0.33
132.057 C9H8O+ 1 132.057 0.18
132.0934 C10H12+ 1 132.0934 0.29
133.0648 C9H9O+ 1 133.0648 0.14
133.1012 C10H13+ 1 133.1012 -0.05
134.0727 C9H10O+ 1 134.0726 0.85
135.0804 C9H11O+ 1 135.0804 -0.31
135.1167 C10H15+ 1 135.1168 -0.57
137.0597 C8H9O2+ 1 137.0597 -0.19
141.0699 C11H9+ 1 141.0699 0.09
142.0778 C11H10+ 1 142.0777 0.55
143.0856 C11H11+ 1 143.0855 0.37
144.057 C10H8O+ 1 144.057 0.23
144.0934 C11H12+ 1 144.0934 0.2
145.0648 C10H9O+ 1 145.0648 0.13
145.1012 C11H13+ 1 145.1012 0.23
146.0727 C10H10O+ 1 146.0726 0.5
146.1089 C11H14+ 1 146.109 -0.63
147.0805 C10H11O+ 1 147.0804 0.13
148.0883 C10H12O+ 1 148.0883 0.02
149.0961 C10H13O+ 1 149.0961 0.26
152.062 C12H8+ 1 152.0621 -0.27
153.0699 C12H9+ 1 153.0699 0.28
154.0777 C12H10+ 1 154.0777 -0.08
155.0605 C10H7N2+ 1 155.0604 0.49
155.0855 C12H11+ 1 155.0855 0.02
156.0935 C12H12+ 1 156.0934 0.82
157.0649 C11H9O+ 1 157.0648 0.44
157.1012 C12H13+ 1 157.1012 0.4
158.0726 C11H10O+ 1 158.0726 -0.42
158.1091 C12H14+ 1 158.109 0.43
159.0805 C11H11O+ 1 159.0804 0.31
159.1168 C12H15+ 1 159.1168 -0.23
160.0882 C11H12O+ 1 160.0883 -0.23
161.0599 C10H9O2+ 1 161.0597 1.33
161.0962 C11H13O+ 1 161.0961 0.43
162.1041 C11H14O+ 1 162.1039 1.01
163.1118 C11H15O+ 1 163.1117 0.05
165.0699 C13H9+ 1 165.0699 0.2
166.0778 C13H10+ 1 166.0777 0.41
167.0856 C13H11+ 1 167.0855 0.38
168.0934 C13H12+ 1 168.0934 0.23
169.065 C12H9O+ 1 169.0648 1.18
169.1012 C13H13+ 1 169.1012 0.31
170.0728 C12H10O+ 1 170.0726 0.96
170.1091 C13H14+ 1 170.109 0.87
171.0803 C12H11O+ 1 171.0804 -1.12
171.1168 C13H15+ 1 171.1168 -0.16
172.0884 C12H12O+ 1 172.0883 0.54
173.0961 C12H13O+ 1 173.0961 0.22
174.104 C12H14O+ 1 174.1039 0.25
175.0749 C11H11O2+ 1 175.0754 -2.83
175.1118 C12H15O+ 1 175.1117 0.16
177.0702 C14H9+ 1 177.0699 1.71
178.0777 C14H10+ 1 178.0777 0.1
179.0856 C14H11+ 1 179.0855 0.3
180.0933 C14H12+ 1 180.0934 -0.12
181.0648 C13H9O+ 1 181.0648 -0.12
181.1012 C14H13+ 1 181.1012 0.18
182.0727 C13H10O+ 1 182.0726 0.51
182.1089 C14H14+ 1 182.109 -0.67
183.0805 C13H11O+ 1 183.0804 0.43
183.1169 C14H15+ 1 183.1168 0.4
184.0883 C13H12O+ 1 184.0883 0.02
184.1246 C14H16+ 1 184.1247 -0.44
185.0962 C13H13O+ 1 185.0961 0.69
185.1326 C14H17+ 1 185.1325 0.45
186.1043 C13H14O+ 1 186.1039 1.9
186.1402 C14H18+ 1 186.1403 -0.76
187.1118 C13H15O+ 1 187.1117 0.1
188.1197 C13H16O+ 1 188.1196 0.6
189.0695 C15H9+ 1 189.0699 -1.78
189.1272 C13H17O+ 1 189.1274 -0.91
190.0781 C15H10+ 1 190.0777 2.36
191.0856 C15H11+ 1 191.0855 0.38
192.0934 C15H12+ 1 192.0934 0.25
193.1012 C15H13+ 1 193.1012 0.12
194.0722 C14H10O+ 1 194.0726 -1.94
194.1089 C15H14+ 1 194.109 -0.27
195.0807 C14H11O+ 1 195.0804 1.27
195.1169 C15H15+ 1 195.1168 0.43
196.0882 C14H12O+ 1 196.0883 -0.59
196.1246 C15H16+ 1 196.1247 -0.16
197.0961 C14H13O+ 1 197.0961 -0.11
197.1327 C15H17+ 1 197.1325 0.93
198.104 C14H14O+ 1 198.1039 0.32
199.1116 C14H15O+ 1 199.1117 -0.91
199.1482 C15H19+ 1 199.1481 0.62
200.1192 C14H16O+ 1 200.1196 -1.68
200.1559 C15H20+ 1 200.156 -0.01
201.1277 C14H17O+ 1 201.1274 1.43
202.0776 C16H10+ 1 202.0777 -0.65
202.135 C14H18O+ 1 202.1352 -1.12
203.0856 C16H11+ 1 203.0855 0.41
204.0935 C16H12+ 1 204.0934 0.53
205.1013 C16H13+ 1 205.1012 0.84
206.1092 C16H14+ 1 206.109 0.91
207.0804 C15H11O+ 1 207.0804 -0.34
207.117 C16H15+ 1 207.1168 0.88
208.0885 C15H12O+ 1 208.0883 1.22
208.1248 C16H16+ 1 208.1247 0.66
209.0961 C15H13O+ 1 209.0961 0.14
209.1326 C16H17+ 1 209.1325 0.54
210.104 C15H14O+ 1 210.1039 0.3
211.1119 C15H15O+ 1 211.1117 0.75
211.1483 C16H19+ 1 211.1481 0.63
212.1192 C15H16O+ 1 212.1196 -1.68
213.1274 C15H17O+ 1 213.1274 -0.15
213.1638 C16H21+ 1 213.1638 -0.03
215.0856 C17H11+ 1 215.0855 0.34
215.143 C15H19O+ 1 215.143 -0.15
216.0936 C17H12+ 1 216.0934 0.96
217.1015 C17H13+ 1 217.1012 1.4
218.1088 C17H14+ 1 218.109 -0.79
219.0805 C16H11O+ 1 219.0804 0.45
219.1167 C17H15+ 1 219.1168 -0.67
220.088 C16H12O+ 1 220.0883 -1.17
221.1324 C17H17+ 1 221.1325 -0.3
222.104 C16H14O+ 1 222.1039 0.51
223.112 C16H15O+ 1 223.1117 1.02
223.148 C17H19+ 1 223.1481 -0.39
224.1192 C16H16O+ 1 224.1196 -1.68
225.1275 C16H17O+ 1 225.1274 0.53
226.1353 C16H18O+ 1 226.1352 0.28
227.143 C16H19O+ 1 227.143 -0.05
229.1008 C18H13+ 1 229.1012 -1.73
231.1165 C18H15+ 1 231.1168 -1.2
233.132 C18H17+ 1 233.1325 -1.96
235.1115 C17H15O+ 1 235.1117 -0.94
236.1201 C17H16O+ 1 236.1196 2.3
237.1281 C17H17O+ 1 237.1274 2.78
238.1348 C17H18O+ 1 238.1352 -1.58
239.1424 C17H19O+ 1 239.143 -2.56
240.1506 C17H20O+ 1 240.1509 -1.28
241.1586 C17H21O+ 1 241.1587 -0.38
242.1299 C16H18O2+ 1 242.1301 -0.87
243.1381 C16H19O2+ 1 243.138 0.55
251.143 C18H19O+ 1 251.143 -0.05
254.1296 C17H18O2+ 1 254.1301 -1.89
257.1534 C17H21O2+ 1 257.1536 -0.84
258.1612 C17H22O2+ 1 258.1614 -0.78
269.1534 C18H21O2+ 1 269.1536 -0.73
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
50.0151 283620.2 9
51.0229 256374.1 8
53.0022 311408.2 10
53.0386 2397185.8 80
55.0179 4640747.5 155
55.0543 4251237 142
57.0335 567821 19
57.0699 67818.5 2
59.0492 49102.8 1
63.0228 56109.8 1
65.0386 2033044.8 68
66.0464 85772 2
67.0542 6400672.5 214
67.9893 50044.9 1
69.0335 1335866.6 44
69.0699 2319481 77
71.0492 387417.4 12
77.0385 2652343 88
78.0464 436537.8 14
79.0542 17063188 572
80.0621 194317.9 6
81.0335 933668.8 31
81.0699 8037948 269
82.0413 50751.8 1
83.0491 8287060 277
85.0648 81255 2
91.0543 29788020 999
92.062 317291.9 10
93.0699 15214847 510
94.0414 294715.4 9
94.0778 99850.4 3
95.0492 8310224 278
95.0855 2693217 90
97.0648 9675211 324
99.0441 40757.7 1
102.0465 94022.7 3
103.0542 3906347.2 131
104.0621 823951.9 27
105.0448 3815793.5 127
105.0699 25585634 858
106.0415 60089.3 2
106.0778 252077.3 8
107.0491 4409235.5 147
107.0855 7044182.5 236
108.057 555887.7 18
109.0648 2449786.5 82
111.044 61154.7 2
111.0806 94638.6 3
115.0543 6370470.5 213
116.0621 1929459.5 64
117.0699 8346266.5 279
118.0778 280062.8 9
119.0492 505044.1 16
119.0604 853552.6 28
119.0856 7554393.5 253
120.0571 328545.7 11
120.0934 82807.1 2
121.0648 13527027 453
121.1012 1419639.8 47
122.0726 95218.7 3
123.0804 1792126.6 60
127.0542 239322.9 8
128.0621 6630261 222
129.0699 6647642.5 222
130.0778 4879315 163
131.0492 609781.9 20
131.0856 4722583 158
132.057 999457.2 33
132.0934 82094 2
133.0648 3758103.8 126
133.1012 1187715.8 39
134.0727 517473.7 17
135.0804 1301688.6 43
135.1167 390563.2 13
137.0597 71253.6 2
141.0699 4018991 134
142.0778 3309897.2 111
143.0856 4728683 158
144.057 630075.8 21
144.0934 632282.8 21
145.0648 1929938 64
145.1012 4512827 151
146.0727 967046.1 32
146.1089 65949 2
147.0805 4140039.5 138
148.0883 9151003 306
149.0961 345181.3 11
152.062 774312.8 25
153.0699 2130282 71
154.0777 1693365.4 56
155.0605 951098.2 31
155.0855 3757284.8 126
156.0935 1159544.9 38
157.0649 780581.6 26
157.1012 1647659 55
158.0726 745760.4 25
158.1091 74799.9 2
159.0805 1672764.6 56
159.1168 473292.9 15
160.0882 262284.6 8
161.0599 75661.3 2
161.0962 1048948.9 35
162.1041 86573.6 2
163.1118 4078160.2 136
165.0699 3378627.2 113
166.0778 1574407.8 52
167.0856 3074838.2 103
168.0934 1151497.1 38
169.065 449556.5 15
169.1012 1984778.4 66
170.0728 320154.5 10
170.1091 435023.1 14
171.0803 677754.9 22
171.1168 881977.4 29
172.0884 233907.4 7
173.0961 691894.8 23
174.104 1301386.9 43
175.0749 45408.1 1
175.1118 155267.6 5
177.0702 66114.3 2
178.0777 1498408 50
179.0856 2375425 79
180.0933 953240.1 31
181.0648 467597.7 15
181.1012 1990682.6 66
182.0727 408263.2 13
182.1089 644687.1 21
183.0805 601367.7 20
183.1169 997396.3 33
184.0883 306041.2 10
184.1246 167221.5 5
185.0962 571714.7 19
185.1326 590726.8 19
186.1043 194988.5 6
186.1402 78420.8 2
187.1118 245809.3 8
188.1197 61146.3 2
189.0695 267976.9 8
189.1272 188238.8 6
190.0781 306570.5 10
191.0856 1168924.4 39
192.0934 1051760.6 35
193.1012 1160604.4 38
194.0722 185860.9 6
194.1089 413407.7 13
195.0807 626527.4 21
195.1169 892371.6 29
196.0882 259966.7 8
196.1246 170837.6 5
197.0961 618203.9 20
197.1327 494265.7 16
198.104 169927 5
199.1116 432165.5 14
199.1482 333671 11
200.1192 96334.8 3
200.1559 73988.6 2
201.1277 167935.7 5
202.0776 258033.7 8
202.135 68065.9 2
203.0856 534223.5 17
204.0935 374817.8 12
205.1013 720001.6 24
206.1092 388264.3 13
207.0804 248792 8
207.117 633760.2 21
208.0885 243495.9 8
208.1248 65471.1 2
209.0961 632348.7 21
209.1326 360065.2 12
210.104 252472.3 8
211.1119 621110.6 20
211.1483 45356.5 1
212.1192 76528 2
213.1274 252545.7 8
213.1638 50412.9 1
215.0856 227404 7
215.143 59456.1 1
216.0936 202609.7 6
217.1015 275100.1 9
218.1088 179644 6
219.0805 98698.4 3
219.1167 233295.7 7
220.088 71114.5 2
221.1324 197679.6 6
222.104 204150.2 6
223.112 315093.5 10
223.148 194109.8 6
224.1192 69771.1 2
225.1275 1367252.1 45
226.1353 843345.9 28
227.143 789893 26
229.1008 69493 2
231.1165 46327.3 1
233.132 47706.9 1
235.1115 61847.1 2
236.1201 67900.6 2
237.1281 60066.8 2
238.1348 94017.7 3
239.1424 162522.5 5
240.1506 361374.6 12
241.1586 456469.4 15
242.1299 89498.3 3
243.1381 2764571.2 92
251.143 165085.9 5
254.1296 69467.6 2
257.1534 68025.5 2
258.1612 263081.6 8
269.1534 238502 7
//
