ACCESSION: MSBNK-Eawag-EQ319903
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-1930000000-d8126b5c70edb9054d9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -0.75
55.0542 C4H7+ 1 55.0542 -0.12
57.0335 C3H5O+ 1 57.0335 0.15
57.0698 C4H9+ 1 57.0699 -0.99
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 0.13
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 0.12
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.04
83.0491 C5H7O+ 1 83.0491 -0.5
85.0646 C5H9O+ 1 85.0648 -2.01
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.57
95.0492 C6H7O+ 1 95.0491 0.2
95.0855 C7H11+ 1 95.0855 0.03
97.0648 C6H9O+ 1 97.0648 0.4
99.0441 C5H7O2+ 1 99.0441 0.65
99.0805 C6H11O+ 1 99.0804 0.19
101.0596 C5H9O2+ 1 101.0597 -0.75
105.0699 C8H9+ 1 105.0699 0.22
107.0491 C7H7O+ 1 107.0491 -0.11
107.0855 C8H11+ 1 107.0855 0.12
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.4
111.044 C6H7O2+ 1 111.0441 -0.68
111.0805 C7H11O+ 1 111.0804 0.35
115.0539 C9H7+ 1 115.0542 -2.58
117.0699 C9H9+ 1 117.0699 0.37
119.0491 C8H7O+ 1 119.0491 -0.18
119.0856 C9H11+ 1 119.0855 0.45
121.0648 C8H9O+ 1 121.0648 0.24
121.1012 C9H13+ 1 121.1012 0.11
123.0804 C8H11O+ 1 123.0804 -0.01
125.0597 C7H9O2+ 1 125.0597 -0.29
125.0961 C8H13O+ 1 125.0961 -0.17
128.062 C10H8+ 1 128.0621 -0.64
129.0699 C10H9+ 1 129.0699 0.41
130.0777 C10H10+ 1 130.0777 -0.17
131.0856 C10H11+ 1 131.0855 0.25
133.0648 C9H9O+ 1 133.0648 0.22
133.1012 C10H13+ 1 133.1012 0.17
135.0805 C9H11O+ 1 135.0804 0.06
135.1168 C10H15+ 1 135.1168 -0.13
137.0598 C8H9O2+ 1 137.0597 0.47
137.0961 C9H13O+ 1 137.0961 0.35
139.0754 C8H11O2+ 1 139.0754 0.1
141.0698 C11H9+ 1 141.0699 -0.4
142.0774 C11H10+ 1 142.0777 -2.19
143.0856 C11H11+ 1 143.0855 0.51
145.0649 C10H9O+ 1 145.0648 0.61
145.1012 C11H13+ 1 145.1012 0.23
147.0804 C10H11O+ 1 147.0804 -0.01
147.1168 C11H15+ 1 147.1168 -0.18
148.0883 C10H12O+ 1 148.0883 0.16
149.0598 C9H9O2+ 1 149.0597 0.3
149.0961 C10H13O+ 1 149.0961 0.39
151.0755 C9H11O2+ 1 151.0754 0.69
151.1117 C10H15O+ 1 151.1117 -0.41
153.091 C9H13O2+ 1 153.091 -0.3
155.0856 C12H11+ 1 155.0855 0.34
156.0933 C12H12+ 1 156.0934 -0.14
157.065 C11H9O+ 1 157.0648 1.14
157.1013 C12H13+ 1 157.1012 0.78
159.0805 C11H11O+ 1 159.0804 0.31
159.1169 C12H15+ 1 159.1168 0.33
161.0599 C10H9O2+ 1 161.0597 0.89
161.0961 C11H13O+ 1 161.0961 0.24
161.1326 C12H17+ 1 161.1325 0.52
162.1038 C11H14O+ 1 162.1039 -0.84
163.1117 C11H15O+ 1 163.1117 -0.07
165.0697 C13H9+ 1 165.0699 -0.83
165.0909 C10H13O2+ 1 165.091 -0.52
165.1273 C11H17O+ 1 165.1274 -0.74
167.0855 C13H11+ 1 167.0855 -0.1
168.0934 C13H12+ 1 168.0934 0.41
169.1012 C13H13+ 1 169.1012 0.02
170.109 C13H14+ 1 170.109 0.05
171.0805 C12H11O+ 1 171.0804 0.17
171.1168 C13H15+ 1 171.1168 0.02
173.0962 C12H13O+ 1 173.0961 0.4
173.1325 C13H17+ 1 173.1325 0.13
174.1042 C12H14O+ 1 174.1039 1.8
175.0754 C11H11O2+ 1 175.0754 0.42
175.1118 C12H15O+ 1 175.1117 0.33
177.0909 C11H13O2+ 1 177.091 -0.6
177.1272 C12H17O+ 1 177.1274 -1.08
179.0702 C10H11O3+ 1 179.0703 -0.23
179.0855 C14H11+ 1 179.0855 -0.04
179.1065 C11H15O2+ 1 179.1067 -0.7
180.0933 C14H12+ 1 180.0934 -0.34
181.1011 C14H13+ 1 181.1012 -0.26
182.1092 C14H14+ 1 182.109 1.03
183.0806 C13H11O+ 1 183.0804 1.03
183.1169 C14H15+ 1 183.1168 0.4
184.0881 C13H12O+ 1 184.0883 -0.8
184.1246 C14H16+ 1 184.1247 -0.5
185.0961 C13H13O+ 1 185.0961 0.15
185.1324 C14H17+ 1 185.1325 -0.31
187.0752 C12H11O2+ 1 187.0754 -0.73
187.1118 C13H15O+ 1 187.1117 0.21
187.148 C14H19+ 1 187.1481 -0.57
189.091 C12H13O2+ 1 189.091 -0.14
189.1274 C13H17O+ 1 189.1274 0.04
191.1065 C12H15O2+ 1 191.1067 -0.66
193.1011 C15H13+ 1 193.1012 -0.45
194.1086 C15H14+ 1 194.109 -1.86
195.0804 C14H11O+ 1 195.0804 -0.31
195.1168 C15H15+ 1 195.1168 0.12
196.088 C14H12O+ 1 196.0883 -1.26
196.1248 C15H16+ 1 196.1247 0.96
197.0961 C14H13O+ 1 197.0961 0.04
197.1325 C15H17+ 1 197.1325 0.12
198.1038 C14H14O+ 1 198.1039 -0.59
199.1118 C14H15O+ 1 199.1117 0.04
199.1481 C15H19+ 1 199.1481 -0.24
200.1197 C14H16O+ 1 200.1196 0.42
201.091 C13H13O2+ 1 201.091 -0.18
201.1273 C14H17O+ 1 201.1274 -0.26
202.1351 C14H18O+ 1 202.1352 -0.43
203.1066 C13H15O2+ 1 203.1067 -0.37
203.1431 C14H19O+ 1 203.143 0.34
205.1015 C16H13+ 1 205.1012 1.43
205.122 C13H17O2+ 1 205.1223 -1.54
206.1088 C16H14+ 1 206.109 -0.83
207.102 C12H15O3+ 1 207.1016 2.27
207.1168 C16H15+ 1 207.1168 -0.18
208.125 C16H16+ 1 208.1247 1.58
209.0962 C15H13O+ 1 209.0961 0.42
209.1325 C16H17+ 1 209.1325 0.01
210.104 C15H14O+ 1 210.1039 0.3
210.1404 C16H18+ 1 210.1403 0.7
211.1118 C15H15O+ 1 211.1117 0.47
211.1483 C16H19+ 1 211.1481 0.63
212.1194 C15H16O+ 1 212.1196 -0.6
213.0912 C14H13O2+ 1 213.091 0.82
213.1274 C15H17O+ 1 213.1274 -0.05
213.1639 C16H21+ 1 213.1638 0.67
215.107 C14H15O2+ 1 215.1067 1.6
215.143 C15H19O+ 1 215.143 -0.01
217.1017 C17H13+ 1 217.1012 2.59
217.1224 C14H17O2+ 1 217.1223 0.2
218.1088 C17H14+ 1 218.109 -0.83
219.117 C17H15+ 1 219.1168 0.65
220.1247 C17H16+ 1 220.1247 0.31
221.0964 C16H13O+ 1 221.0961 1.35
221.1325 C17H17+ 1 221.1325 0.24
222.1039 C16H14O+ 1 222.1039 -0.16
222.1402 C17H18+ 1 222.1403 -0.32
223.1119 C16H15O+ 1 223.1117 0.62
223.1482 C17H19+ 1 223.1481 0.15
224.1197 C16H16O+ 1 224.1196 0.51
224.156 C17H20+ 1 224.156 0.12
225.1274 C16H17O+ 1 225.1274 0.17
225.1638 C17H21+ 1 225.1638 0.15
226.1352 C16H18O+ 1 226.1352 -0.21
227.1067 C15H15O2+ 1 227.1067 0.33
227.143 C16H19O+ 1 227.143 -0.01
229.1226 C15H17O2+ 1 229.1223 1.37
229.1587 C16H21O+ 1 229.1587 -0.01
231.1166 C18H15+ 1 231.1168 -0.77
231.1381 C15H19O2+ 1 231.138 0.54
232.1249 C18H16+ 1 232.1247 0.94
233.1325 C18H17+ 1 233.1325 0.27
234.1038 C17H14O+ 1 234.1039 -0.45
234.1403 C18H18+ 1 234.1403 0.03
235.1118 C17H15O+ 1 235.1117 0.42
235.1482 C18H19+ 1 235.1481 0.18
236.1196 C17H16O+ 1 236.1196 0.06
236.1559 C18H20+ 1 236.156 -0.05
237.1275 C17H17O+ 1 237.1274 0.25
237.1637 C18H21+ 1 237.1638 -0.16
238.1353 C17H18O+ 1 238.1352 0.39
238.1717 C18H22+ 1 238.1716 0.58
239.1431 C17H19O+ 1 239.143 0.29
239.1793 C18H23+ 1 239.1794 -0.49
240.151 C17H20O+ 1 240.1509 0.76
241.1225 C16H17O2+ 1 241.1223 0.68
241.1587 C17H21O+ 1 241.1587 0.08
242.1666 C17H22O+ 1 242.1665 0.18
243.1379 C16H19O2+ 1 243.138 -0.03
243.1743 C17H23O+ 1 243.1743 -0.34
245.1182 C15H17O3+ 1 245.1172 3.95
245.1323 C19H17+ 1 245.1325 -0.56
245.1534 C16H21O2+ 1 245.1536 -0.64
246.1404 C19H18+ 1 246.1403 0.32
247.148 C19H19+ 1 247.1481 -0.51
248.1197 C18H16O+ 1 248.1196 0.58
249.1274 C18H17O+ 1 249.1274 0.03
249.1637 C19H21+ 1 249.1638 -0.43
250.1352 C18H18O+ 1 250.1352 -0.27
251.143 C18H19O+ 1 251.143 -0.25
251.1797 C19H23+ 1 251.1794 0.89
252.1506 C18H20O+ 1 252.1509 -1.26
253.1224 C17H17O2+ 1 253.1223 0.25
253.1588 C18H21O+ 1 253.1587 0.59
254.1667 C18H22O+ 1 254.1665 0.84
255.1379 C17H19O2+ 1 255.138 -0.38
255.1744 C18H23O+ 1 255.1743 0.27
256.1821 C18H24O+ 1 256.1822 -0.26
257.1536 C17H21O2+ 1 257.1536 -0.02
257.1901 C18H25O+ 1 257.19 0.3
258.1615 C17H22O2+ 1 258.1614 0.3
259.1339 C16H19O3+ 1 259.1329 4.05
261.1487 C16H21O3+ 1 261.1485 0.53
261.1637 C20H21+ 1 261.1638 -0.14
263.1427 C19H19O+ 1 263.143 -1.22
264.1515 C19H20O+ 1 264.1509 2.21
265.1588 C19H21O+ 1 265.1587 0.3
266.1667 C19H22O+ 1 266.1665 0.61
267.1379 C18H19O2+ 1 267.138 -0.21
267.1744 C19H23O+ 1 267.1743 0.11
268.1456 C18H20O2+ 1 268.1458 -0.56
269.1537 C18H21O2+ 1 269.1536 0.39
269.1899 C19H25O+ 1 269.19 -0.42
270.1611 C18H22O2+ 1 270.1614 -1.12
271.1692 C18H23O2+ 1 271.1693 -0.24
273.1495 C17H21O3+ 1 273.1485 3.73
274.1352 C20H18O+ 1 274.1352 -0.06
277.159 C20H21O+ 1 277.1587 1.15
279.1375 C19H19O2+ 1 279.138 -1.74
279.1743 C20H23O+ 1 279.1743 -0.04
281.1537 C19H21O2+ 1 281.1536 0.16
282.1618 C19H22O2+ 1 282.1614 1.41
283.1693 C19H23O2+ 1 283.1693 0.3
284.1772 C19H24O2+ 1 284.1771 0.45
285.1491 C18H21O3+ 1 285.1485 2.07
285.1849 C19H25O2+ 1 285.1849 -0.02
287.1643 C18H23O3+ 1 287.1642 0.48
289.1589 C21H21O+ 1 289.1587 0.75
295.1694 C20H23O2+ 1 295.1693 0.55
297.1849 C20H25O2+ 1 297.1849 -0.16
299.1643 C19H23O3+ 1 299.1642 0.43
300.1722 C19H24O3+ 1 300.172 0.58
301.1799 C19H25O3+ 1 301.1798 0.16
303.1594 C18H23O4+ 1 303.1591 0.91
307.1694 C21H23O2+ 1 307.1693 0.4
313.18 C20H25O3+ 1 313.1798 0.7
315.1955 C20H27O3+ 1 315.1955 0.06
317.1743 C19H25O4+ 1 317.1747 -1.34
325.1799 C21H25O3+ 1 325.1798 0.18
343.1902 C21H27O4+ 1 343.1904 -0.45
361.2012 C21H29O5+ 1 361.201 0.75
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
53.0385 272275.4 3
55.0178 958826.5 12
55.0542 884643.2 11
57.0335 194525.7 2
57.0698 82466.3 1
67.0542 1261878.1 16
69.0335 728538.9 9
69.0699 1180021.5 15
71.0491 550307.5 7
77.0384 260342.9 3
79.0542 2410943 31
81.0335 952836.3 12
81.0699 4799818 62
83.0491 2576784 33
85.0646 318368.7 4
91.0542 1866472.9 24
93.0699 8675191 112
95.0492 960779.4 12
95.0855 3683727.2 47
97.0648 6976313 90
99.0441 315882.6 4
99.0805 99856 1
101.0596 192884.2 2
105.0699 11730422 151
107.0491 1072579.2 13
107.0855 10180961 131
109.0648 1809425.9 23
109.1012 680777.6 8
111.044 242722.7 3
111.0805 663803.2 8
115.0539 148120 1
117.0699 1780527.8 23
119.0491 360665.9 4
119.0856 6585554.5 85
121.0648 20839178 269
121.1012 5253666 68
123.0804 4187915.5 54
125.0597 403280.2 5
125.0961 174832.7 2
128.062 223731.1 2
129.0699 968842.1 12
130.0777 246555.4 3
131.0856 3780564 48
133.0648 1732827.9 22
133.1012 3311065.2 42
135.0805 6596677 85
135.1168 5916424 76
137.0598 492698 6
137.0961 986283 12
139.0754 3668935.5 47
141.0698 359697.8 4
142.0774 172663.2 2
143.0856 3627491.2 46
145.0649 1289265.5 16
145.1012 12516184 162
147.0804 6909722.5 89
147.1168 1600912.1 20
148.0883 631998.8 8
149.0598 261270.3 3
149.0961 2620138.8 33
151.0755 801893.9 10
151.1117 230906.8 2
153.091 643497.9 8
155.0856 1684081 21
156.0933 86223.6 1
157.065 484494.9 6
157.1013 2932621.8 37
159.0805 3524931 45
159.1169 2009210 26
161.0599 470012 6
161.0961 5786848 74
161.1326 535021.8 6
162.1038 401738.1 5
163.1117 77162672 999
165.0697 100842.5 1
165.0909 681914.8 8
165.1273 156615.9 2
167.0855 559829.3 7
168.0934 230742.4 2
169.1012 2317965 30
170.109 233813.2 3
171.0805 2132432.8 27
171.1168 3144257.8 40
173.0962 3840791.2 49
173.1325 641480.6 8
174.1042 80381.5 1
175.0754 389999.8 5
175.1118 2297067.8 29
177.0909 913033.9 11
177.1272 186492.8 2
179.0702 91763.8 1
179.0855 451654 5
179.1065 713038.6 9
180.0933 202034.6 2
181.1011 2141787.5 27
182.1092 261415.9 3
183.0806 562842.5 7
183.1169 3399285.5 44
184.0881 90898.8 1
184.1246 230910.8 2
185.0961 2189691.2 28
185.1324 1326806.4 17
187.0752 508606 6
187.1118 2245093.5 29
187.148 224282.1 2
189.091 2500390.5 32
189.1274 2169694.8 28
191.1065 775821.4 10
193.1011 742688 9
194.1086 99994 1
195.0804 241488.5 3
195.1168 2845873.5 36
196.088 187772.7 2
196.1248 224027.7 2
197.0961 1165097.5 15
197.1325 2738213 35
198.1038 80923.7 1
199.1118 2638995.5 34
199.1481 917375.4 11
200.1197 95898.6 1
201.091 560812.1 7
201.1273 1445256.6 18
202.1351 183458.5 2
203.1066 815460.7 10
203.1431 527348.2 6
205.1015 499397.5 6
205.122 323701.3 4
206.1088 409837.7 5
207.102 472070.3 6
207.1168 1501690.6 19
208.125 185302.9 2
209.0962 796861.8 10
209.1325 2194993 28
210.104 187073.4 2
210.1404 98371.3 1
211.1118 1695978 21
211.1483 1210985.9 15
212.1194 96994.9 1
213.0912 209477 2
213.1274 1568743.9 20
213.1639 494863.7 6
215.107 496364.9 6
215.143 673653.3 8
217.1017 83628.8 1
217.1224 568747.6 7
218.1088 210257.5 2
219.117 729790.6 9
220.1247 90376.5 1
221.0964 185800.4 2
221.1325 1820168.4 23
222.1039 178375.5 2
222.1402 273215.8 3
223.1119 2014536.4 26
223.1482 2117329.8 27
224.1197 205343.3 2
224.156 209913.1 2
225.1274 2794838.2 36
225.1638 1487700 19
226.1352 491543 6
227.1067 382056.9 4
227.143 1797560.9 23
229.1226 659303.9 8
229.1587 313039.7 4
231.1166 160835.3 2
231.1381 288536.4 3
232.1249 430425.2 5
233.1325 492568.2 6
234.1038 89484.3 1
234.1403 159153.3 2
235.1118 234036.8 3
235.1482 1004405.4 13
236.1196 206172 2
236.1559 91799.7 1
237.1275 1345973.5 17
237.1637 1470520.6 19
238.1353 193978.1 2
238.1717 167008.3 2
239.1431 4188409.8 54
239.1793 789007.6 10
240.151 367957.2 4
241.1225 1232278.6 15
241.1587 4920330 63
242.1666 1683081.8 21
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361.2012 2097993 27
//
