ACCESSION: MSBNK-Eawag-EQ319904
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-08mm-2910000000-8633b075ca01496d1d51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.26
53.0023 C3HO+ 1 53.0022 1.3
53.0385 C4H5+ 1 53.0386 -2.2
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.12
57.0335 C3H5O+ 1 57.0335 0.5
57.0699 C4H9+ 1 57.0699 0.23
61.0284 C2H5O2+ 1 61.0284 0.4
65.0385 C5H5+ 1 65.0386 -1.02
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.3
75.044 C3H7O2+ 1 75.0441 -0.48
77.0384 C6H5+ 1 77.0386 -2.81
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.5
85.0648 C5H9O+ 1 85.0648 0.22
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.36
95.0491 C6H7O+ 1 95.0491 -0.12
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 0.19
99.0441 C5H7O2+ 1 99.0441 0.24
103.0542 C8H7+ 1 103.0542 -0.16
105.0699 C8H9+ 1 105.0699 0.13
106.0777 C8H10+ 1 106.0777 -0.2
107.0491 C7H7O+ 1 107.0491 -0.2
107.0855 C8H11+ 1 107.0855 -0.06
108.0568 C7H8O+ 1 108.057 -1.72
109.0648 C7H9O+ 1 109.0648 0.08
109.1011 C8H13+ 1 109.1012 -0.34
111.0441 C6H7O2+ 1 111.0441 0.31
111.0804 C7H11O+ 1 111.0804 -0.64
115.0541 C9H7+ 1 115.0542 -0.75
116.0622 C9H8+ 1 116.0621 1.54
117.0699 C9H9+ 1 117.0699 -0.06
118.0777 C9H10+ 1 118.0777 0.41
119.0856 C9H11+ 1 119.0855 0.36
120.0934 C9H12+ 1 120.0934 -0.02
121.0648 C8H9O+ 1 121.0648 -0.01
121.1012 C9H13+ 1 121.1012 -0.14
123.0804 C8H11O+ 1 123.0804 -0.34
125.0599 C7H9O2+ 1 125.0597 1.63
125.0961 C8H13O+ 1 125.0961 0.07
127.0537 C10H7+ 1 127.0542 -4.07
128.0619 C10H8+ 1 128.0621 -1.03
129.0698 C10H9+ 1 129.0699 -0.28
130.0778 C10H10+ 1 130.0777 0.6
131.0855 C10H11+ 1 131.0855 0.1
132.0569 C9H8O+ 1 132.057 -0.35
132.0935 C10H12+ 1 132.0934 1.05
133.0648 C9H9O+ 1 133.0648 -0.01
133.1012 C10H13+ 1 133.1012 0.02
134.0727 C9H10O+ 1 134.0726 0.25
135.0804 C9H11O+ 1 135.0804 -0.31
135.1168 C10H15+ 1 135.1168 -0.35
137.0597 C8H9O2+ 1 137.0597 0.03
137.0961 C9H13O+ 1 137.0961 -0.16
139.0753 C8H11O2+ 1 139.0754 -0.12
141.0698 C11H9+ 1 141.0699 -0.54
142.0777 C11H10+ 1 142.0777 0.27
143.0856 C11H11+ 1 143.0855 0.37
144.0571 C10H8O+ 1 144.057 1.21
144.0932 C11H12+ 1 144.0934 -1.4
145.0648 C10H9O+ 1 145.0648 -0.08
145.1012 C11H13+ 1 145.1012 0.09
146.0726 C10H10O+ 1 146.0726 -0.25
146.109 C11H14+ 1 146.109 0.33
147.0804 C10H11O+ 1 147.0804 -0.01
147.1168 C11H15+ 1 147.1168 -0.39
148.0882 C10H12O+ 1 148.0883 -0.38
149.0961 C10H13O+ 1 149.0961 0.26
151.0753 C9H11O2+ 1 151.0754 -0.24
152.0619 C12H8+ 1 152.0621 -1.13
153.0698 C12H9+ 1 153.0699 -0.63
154.0779 C12H10+ 1 154.0777 1.61
155.0855 C12H11+ 1 155.0855 -0.17
156.0934 C12H12+ 1 156.0934 0.24
157.0649 C11H9O+ 1 157.0648 0.82
157.1012 C12H13+ 1 157.1012 0.4
158.0726 C11H10O+ 1 158.0726 -0.42
158.109 C12H14+ 1 158.109 0.3
159.0804 C11H11O+ 1 159.0804 -0.01
159.1168 C12H15+ 1 159.1168 -0.04
160.0884 C11H12O+ 1 160.0883 1.02
160.1247 C12H16+ 1 160.1247 0.49
161.0596 C10H9O2+ 1 161.0597 -0.72
161.0961 C11H13O+ 1 161.0961 0.05
161.1327 C12H17+ 1 161.1325 1.51
162.1039 C11H14O+ 1 162.1039 -0.29
163.1117 C11H15O+ 1 163.1117 -0.13
165.0698 C13H9+ 1 165.0699 -0.71
165.0911 C10H13O2+ 1 165.091 0.51
166.0775 C13H10+ 1 166.0777 -1.15
167.0855 C13H11+ 1 167.0855 0.02
168.0933 C13H12+ 1 168.0934 -0.55
169.0649 C12H9O+ 1 169.0648 0.47
169.1012 C13H13+ 1 169.1012 0.02
170.0727 C12H10O+ 1 170.0726 0.49
170.1088 C13H14+ 1 170.109 -1.07
171.0804 C12H11O+ 1 171.0804 -0.18
171.1168 C13H15+ 1 171.1168 -0.16
172.0883 C12H12O+ 1 172.0883 0.37
173.0961 C12H13O+ 1 173.0961 0.05
173.1326 C13H17+ 1 173.1325 0.6
174.1039 C12H14O+ 1 174.1039 -0.21
175.0753 C11H11O2+ 1 175.0754 -0.15
175.1119 C12H15O+ 1 175.1117 0.62
176.1195 C12H16O+ 1 176.1196 -0.6
177.091 C11H13O2+ 1 177.091 -0.15
178.0776 C14H10+ 1 178.0777 -0.74
179.0856 C14H11+ 1 179.0855 0.13
179.1066 C11H15O2+ 1 179.1067 -0.09
180.0933 C14H12+ 1 180.0934 -0.34
181.1011 C14H13+ 1 181.1012 -0.31
182.0725 C13H10O+ 1 182.0726 -0.69
182.109 C14H14+ 1 182.109 0.04
183.0806 C13H11O+ 1 183.0804 0.87
183.1168 C14H15+ 1 183.1168 0.07
184.0885 C13H12O+ 1 184.0883 1.11
184.1248 C14H16+ 1 184.1247 0.59
185.0961 C13H13O+ 1 185.0961 -0.12
185.1325 C14H17+ 1 185.1325 0.02
186.104 C13H14O+ 1 186.1039 0.66
186.1403 C14H18+ 1 186.1403 -0.12
187.0754 C12H11O2+ 1 187.0754 0.29
187.1118 C13H15O+ 1 187.1117 0.21
187.1479 C14H19+ 1 187.1481 -1
188.1196 C13H16O+ 1 188.1196 0.12
189.0911 C12H13O2+ 1 189.091 0.34
189.1273 C13H17O+ 1 189.1274 -0.59
190.0778 C15H10+ 1 190.0777 0.57
191.0854 C15H11+ 1 191.0855 -0.66
191.1064 C12H15O2+ 1 191.1067 -1.34
192.0935 C15H12+ 1 192.0934 1.03
193.1012 C15H13+ 1 193.1012 0.28
194.1091 C15H14+ 1 194.109 0.61
195.0805 C14H11O+ 1 195.0804 0.51
195.1168 C15H15+ 1 195.1168 0.07
196.0885 C14H12O+ 1 196.0883 1.14
196.1244 C15H16+ 1 196.1247 -1.08
197.0961 C14H13O+ 1 197.0961 -0.16
197.1325 C15H17+ 1 197.1325 0.27
198.1038 C14H14O+ 1 198.1039 -0.54
198.1405 C15H18+ 1 198.1403 1.1
199.1118 C14H15O+ 1 199.1117 0.04
199.148 C15H19+ 1 199.1481 -0.49
200.1197 C14H16O+ 1 200.1196 0.67
200.1562 C15H20+ 1 200.156 1.44
201.0911 C13H13O2+ 1 201.091 0.52
201.1274 C14H17O+ 1 201.1274 0.09
202.1352 C14H18O+ 1 202.1352 -0.23
203.0856 C16H11+ 1 203.0855 0.51
203.1067 C13H15O2+ 1 203.1067 0.22
203.1432 C14H19O+ 1 203.143 0.93
204.0939 C16H12+ 1 204.0934 2.64
205.1012 C16H13+ 1 205.1012 -0.03
206.1091 C16H14+ 1 206.109 0.43
207.0807 C15H11O+ 1 207.0804 1.44
207.1168 C16H15+ 1 207.1168 -0.08
208.0883 C15H12O+ 1 208.0883 0.4
208.1248 C16H16+ 1 208.1247 0.47
209.0963 C15H13O+ 1 209.0961 0.81
209.1326 C16H17+ 1 209.1325 0.35
210.1041 C15H14O+ 1 210.1039 0.83
210.1401 C16H18+ 1 210.1403 -1.2
211.1118 C15H15O+ 1 211.1117 0.32
211.1481 C16H19+ 1 211.1481 0.01
212.1195 C15H16O+ 1 212.1196 -0.22
212.1556 C16H20+ 1 212.156 -1.85
213.0908 C14H13O2+ 1 213.091 -1.01
213.1274 C15H17O+ 1 213.1274 -0.05
213.1639 C16H21+ 1 213.1638 0.48
214.1356 C15H18O+ 1 214.1352 1.79
215.1069 C14H15O2+ 1 215.1067 1.23
215.143 C15H19O+ 1 215.143 0.04
216.0939 C17H12+ 1 216.0934 2.72
217.1014 C17H13+ 1 217.1012 0.94
217.1223 C14H17O2+ 1 217.1223 -0.21
218.109 C17H14+ 1 218.109 0.22
219.0804 C16H11O+ 1 219.0804 -0.37
219.117 C17H15+ 1 219.1168 0.7
220.1248 C17H16+ 1 220.1247 0.54
221.0962 C16H13O+ 1 221.0961 0.45
221.1326 C17H17+ 1 221.1325 0.69
222.1044 C16H14O+ 1 222.1039 1.95
222.1409 C17H18+ 1 222.1403 2.6
223.1118 C16H15O+ 1 223.1117 0.4
223.1482 C17H19+ 1 223.1481 0.15
224.1198 C16H16O+ 1 224.1196 0.82
224.1561 C17H20+ 1 224.156 0.57
225.1274 C16H17O+ 1 225.1274 0.13
225.1639 C17H21+ 1 225.1638 0.55
226.1352 C16H18O+ 1 226.1352 -0.16
227.107 C15H15O2+ 1 227.1067 1.47
227.1431 C16H19O+ 1 227.143 0.12
228.1513 C16H20O+ 1 228.1509 2.03
229.1011 C18H13+ 1 229.1012 -0.38
229.1226 C15H17O2+ 1 229.1223 1.37
229.159 C16H21O+ 1 229.1587 1.43
231.1165 C18H15+ 1 231.1168 -1.59
232.1244 C18H16+ 1 232.1247 -0.87
233.0959 C17H13O+ 1 233.0961 -0.91
233.1323 C18H17+ 1 233.1325 -0.63
234.1037 C17H14O+ 1 234.1039 -0.88
234.1409 C18H18+ 1 234.1403 2.64
235.1117 C17H15O+ 1 235.1117 -0.3
235.1481 C18H19+ 1 235.1481 -0.33
236.1197 C17H16O+ 1 236.1196 0.35
236.1551 C18H20+ 1 236.156 -3.65
237.1274 C17H17O+ 1 237.1274 -0.01
237.1637 C18H21+ 1 237.1638 -0.28
238.1353 C17H18O+ 1 238.1352 0.39
238.172 C18H22+ 1 238.1716 1.71
239.1431 C17H19O+ 1 239.143 0.24
239.1795 C18H23+ 1 239.1794 0.18
240.151 C17H20O+ 1 240.1509 0.43
241.1224 C16H17O2+ 1 241.1223 0.39
241.1587 C17H21O+ 1 241.1587 0.03
242.1666 C17H22O+ 1 242.1665 0.22
243.138 C16H19O2+ 1 243.138 0.39
243.1739 C17H23O+ 1 243.1743 -1.94
244.1449 C16H20O2+ 1 244.1458 -3.69
245.1328 C19H17+ 1 245.1325 1.4
246.1401 C19H18+ 1 246.1403 -0.66
247.1123 C18H15O+ 1 247.1117 2.1
247.1485 C19H19+ 1 247.1481 1.43
248.1187 C18H16O+ 1 248.1196 -3.53
249.1277 C18H17O+ 1 249.1274 1.28
249.1639 C19H21+ 1 249.1638 0.61
250.1353 C18H18O+ 1 250.1352 0.41
251.1065 C17H15O2+ 1 251.1067 -0.5
251.1431 C18H19O+ 1 251.143 0.19
251.1796 C19H23+ 1 251.1794 0.77
252.1506 C18H20O+ 1 252.1509 -1.02
253.1586 C18H21O+ 1 253.1587 -0.44
254.1302 C17H18O2+ 1 254.1301 0.15
254.1665 C18H22O+ 1 254.1665 0.01
255.1378 C17H19O2+ 1 255.138 -0.53
255.1744 C18H23O+ 1 255.1743 0.03
256.1822 C18H24O+ 1 256.1822 0.09
257.1537 C17H21O2+ 1 257.1536 0.44
257.1902 C18H25O+ 1 257.19 0.89
258.1615 C17H22O2+ 1 258.1614 0.3
261.1637 C20H21+ 1 261.1638 -0.26
263.1433 C19H19O+ 1 263.143 1.1
264.1507 C19H20O+ 1 264.1509 -0.71
265.1589 C19H21O+ 1 265.1587 0.63
266.1666 C19H22O+ 1 266.1665 0.16
267.138 C18H19O2+ 1 267.138 0.13
267.1743 C19H23O+ 1 267.1743 -0.01
268.146 C18H20O2+ 1 268.1458 0.78
269.1536 C18H21O2+ 1 269.1536 0.05
270.1619 C18H22O2+ 1 270.1614 1.85
271.1696 C18H23O2+ 1 271.1693 1.12
274.1343 C20H18O+ 1 274.1352 -3.16
279.1746 C20H23O+ 1 279.1743 0.75
281.1532 C19H21O2+ 1 281.1536 -1.37
282.1618 C19H22O2+ 1 282.1614 1.2
283.1692 C19H23O2+ 1 283.1693 -0.38
284.1771 C19H24O2+ 1 284.1771 0.03
285.1481 C18H21O3+ 1 285.1485 -1.48
287.1644 C18H23O3+ 1 287.1642 0.9
295.1695 C20H23O2+ 1 295.1693 0.86
299.1644 C19H23O3+ 1 299.1642 0.63
300.1717 C19H24O3+ 1 300.172 -0.92
301.1791 C19H25O3+ 1 301.1798 -2.49
303.1593 C18H23O4+ 1 303.1591 0.61
313.1786 C20H25O3+ 1 313.1798 -3.77
PK$NUM_PEAK: 272
PK$PEAK: m/z int. rel.int.
51.0228 61640.5 1
53.0023 88751.5 2
53.0385 457450.9 10
55.0178 2595285.5 58
55.0542 1940049 43
57.0335 313041.5 7
57.0699 203335.7 4
61.0284 92004.8 2
65.0385 422335.7 9
67.0542 3683118.5 83
69.0335 1249086.1 28
69.0699 2598798.5 58
71.0491 786584.2 17
75.044 101955.3 2
77.0384 630327.3 14
79.0542 7203285 162
81.0335 859645.6 19
81.0699 8094624.5 183
83.0491 6783257 153
85.0648 254956 5
91.0542 7488103.5 169
93.0699 17654448 399
95.0491 2475482.5 55
95.0855 4282593 96
97.0648 10789329 243
99.0441 254835.6 5
103.0542 636484.2 14
105.0699 21671866 489
106.0777 74565.5 1
107.0491 2583026.5 58
107.0855 14802208 334
108.0568 59620.7 1
109.0648 2698457.5 61
109.1011 645090.4 14
111.0441 243294.9 5
111.0804 551702.3 12
115.0541 724961.4 16
116.0622 237164.2 5
117.0699 5466417 123
118.0777 85227.7 1
119.0856 10059165 227
120.0934 59508.2 1
121.0648 23650032 534
121.1012 6233820 140
123.0804 4633927 104
125.0599 302106.6 6
125.0961 61296.7 1
127.0537 56054 1
128.0619 1160180.4 26
129.0698 2724685.5 61
130.0778 1593465.8 36
131.0855 6092546.5 137
132.0569 197243.5 4
132.0935 60103.3 1
133.0648 2241989.5 50
133.1012 4503389.5 101
134.0727 204049.6 4
135.0804 5113544.5 115
135.1168 3855798.8 87
137.0597 346023.1 7
137.0961 626185.6 14
139.0753 1050835.1 23
141.0698 1176879.9 26
142.0777 1296178.1 29
143.0856 6844950 154
144.0571 269526.6 6
144.0932 330147 7
145.0648 1623663.4 36
145.1012 14757702 333
146.0726 303057.1 6
146.109 183639.4 4
147.0804 5686865.5 128
147.1168 1286850.5 29
148.0882 4021262.5 90
149.0961 1751359 39
151.0753 368633.9 8
152.0619 102642 2
153.0698 402339.6 9
154.0779 466804.6 10
155.0855 3259174.5 73
156.0934 684019.2 15
157.0649 865412.1 19
157.1012 4168296.5 94
158.0726 437461 9
158.109 227258.2 5
159.0804 3483563 78
159.1168 2437630.2 55
160.0884 275490 6
160.1247 63660.8 1
161.0596 247400.9 5
161.0961 3830306.8 86
161.1327 428424.2 9
162.1039 368005.2 8
163.1117 44187708 999
165.0698 790067.3 17
165.0911 215136.9 4
166.0775 449235.8 10
167.0855 1080414.6 24
168.0933 905217 20
169.0649 176650.7 3
169.1012 3171985 71
170.0727 240279.8 5
170.1088 379590.9 8
171.0804 1778938.8 40
171.1168 2507928.2 56
172.0883 279953.1 6
173.0961 2627491.5 59
173.1326 700077.8 15
174.1039 670166.3 15
175.0753 385739 8
175.1119 1514990.5 34
176.1195 204465.1 4
177.091 418165.7 9
178.0776 256645.4 5
179.0856 1158107.2 26
179.1066 89426.7 2
180.0933 730661.8 16
181.1011 2895665.8 65
182.0725 177353.6 4
182.109 907675.7 20
183.0806 687735.6 15
183.1168 3897962.8 88
184.0885 400718.4 9
184.1248 437108.6 9
185.0961 1854216.4 41
185.1325 1799185 40
186.104 209973.1 4
186.1403 292567.7 6
187.0754 298480.8 6
187.1118 1429651.8 32
187.1479 170151.9 3
188.1196 198793.6 4
189.0911 795437.7 17
189.1273 1553945.1 35
190.0778 59128.9 1
191.0854 310828.5 7
191.1064 230776.5 5
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//
