ACCESSION: MSBNK-Eawag-EQ319907
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-05oy-7900000000-0c9c65ca4c7b4f8251ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -1.11
52.0308 C4H4+ 1 52.0308 1.12
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.61
57.0335 C3H5O+ 1 57.0335 -0.02
63.0229 C5H3+ 1 63.0229 -0.9
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.73
67.0542 C5H7+ 1 67.0542 0.35
67.9893 C3O2+ 1 67.9893 0.14
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 -0.24
71.0492 C4H7O+ 1 71.0491 0.97
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
80.0621 C6H8+ 1 80.0621 0.23
81.0335 C5H5O+ 1 81.0335 0.36
81.0699 C6H9+ 1 81.0699 0.41
82.0414 C5H6O+ 1 82.0413 0.66
83.0491 C5H7O+ 1 83.0491 -0.02
89.0386 C7H5+ 1 89.0386 0.71
90.0465 C7H6+ 1 90.0464 1.2
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.74
93.07 C7H9+ 1 93.0699 0.79
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.62
95.0855 C7H11+ 1 95.0855 -0.07
96.057 C6H8O+ 1 96.057 -0.07
97.0649 C6H9O+ 1 97.0648 0.81
102.0465 C8H6+ 1 102.0464 1.06
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 0.72
105.0699 C8H9+ 1 105.0699 0.6
106.0415 C7H6O+ 1 106.0413 1.54
106.0778 C8H10+ 1 106.0777 0.83
107.0492 C7H7O+ 1 107.0491 0.36
107.0856 C8H11+ 1 107.0855 0.59
108.0572 C7H8O+ 1 108.057 1.98
109.0648 C7H9O+ 1 109.0648 0.35
115.0543 C9H7+ 1 115.0542 0.64
116.0621 C9H8+ 1 116.0621 0.67
117.0699 C9H9+ 1 117.0699 0.37
118.0418 C8H6O+ 1 118.0413 3.76
118.0778 C9H10+ 1 118.0777 0.49
119.0492 C8H7O+ 1 119.0491 0.83
119.0604 C7H7N2+ 1 119.0604 0.46
119.0856 C9H11+ 1 119.0855 0.78
120.057 C8H8O+ 1 120.057 0.36
121.0649 C8H9O+ 1 121.0648 0.48
123.0806 C8H11O+ 1 123.0804 0.96
126.0465 C10H6+ 1 126.0464 0.94
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.6
131.0492 C9H7O+ 1 131.0491 0.75
131.0856 C10H11+ 1 131.0855 0.33
132.057 C9H8O+ 1 132.057 0.1
133.0649 C9H9O+ 1 133.0648 0.44
134.0722 C9H10O+ 1 134.0726 -3.4
135.0803 C9H11O+ 1 135.0804 -0.75
139.0543 C11H7+ 1 139.0542 0.38
140.062 C11H8+ 1 140.0621 -0.01
141.0699 C11H9+ 1 141.0699 0.24
142.0778 C11H10+ 1 142.0777 0.76
143.0856 C11H11+ 1 143.0855 0.79
144.0571 C10H8O+ 1 144.057 0.58
144.0935 C11H12+ 1 144.0934 0.96
145.0649 C10H9O+ 1 145.0648 0.4
145.1014 C11H13+ 1 145.1012 1.68
146.0726 C10H10O+ 1 146.0726 -0.11
147.0805 C10H11O+ 1 147.0804 0.19
148.0883 C10H12O+ 1 148.0883 0.36
152.0621 C12H8+ 1 152.0621 0.25
153.07 C12H9+ 1 153.0699 0.48
154.0778 C12H10+ 1 154.0777 0.51
155.0604 C10H7N2+ 1 155.0604 0.36
155.0856 C12H11+ 1 155.0855 0.41
156.0934 C12H12+ 1 156.0934 0.63
157.0649 C11H9O+ 1 157.0648 0.56
157.1013 C12H13+ 1 157.1012 0.85
158.0727 C11H10O+ 1 158.0726 0.47
159.0805 C11H11O+ 1 159.0804 0.68
160.0881 C11H12O+ 1 160.0883 -1.23
161.0963 C11H13O+ 1 161.0961 1.42
163.1117 C11H15O+ 1 163.1117 -0.07
165.07 C13H9+ 1 165.0699 0.69
166.0778 C13H10+ 1 166.0777 0.71
167.0856 C13H11+ 1 167.0855 0.38
168.0576 C12H8O+ 1 168.057 3.89
168.0935 C13H12+ 1 168.0934 1.12
169.0647 C12H9O+ 1 169.0648 -0.6
169.1013 C13H13+ 1 169.1012 0.49
170.1088 C13H14+ 1 170.109 -1.42
171.0808 C12H11O+ 1 171.0804 2.21
171.1173 C13H15+ 1 171.1168 2.59
172.0886 C12H12O+ 1 172.0883 1.76
173.0963 C12H13O+ 1 173.0961 1.2
174.1041 C12H14O+ 1 174.1039 1
176.0623 C14H8+ 1 176.0621 1.24
177.07 C14H9+ 1 177.0699 0.75
178.0778 C14H10+ 1 178.0777 0.44
179.0856 C14H11+ 1 179.0855 0.3
180.0933 C14H12+ 1 180.0934 -0.45
181.0648 C13H9O+ 1 181.0648 0.21
181.1012 C14H13+ 1 181.1012 0.07
182.0727 C13H10O+ 1 182.0726 0.18
182.109 C14H14+ 1 182.109 0.1
183.0805 C13H11O+ 1 183.0804 0.43
183.1172 C14H15+ 1 183.1168 2.2
185.0964 C13H13O+ 1 185.0961 1.4
185.1329 C14H17+ 1 185.1325 2.18
186.1035 C13H14O+ 1 186.1039 -2.02
187.1119 C13H15O+ 1 187.1117 0.74
189.07 C15H9+ 1 189.0699 0.6
190.0778 C15H10+ 1 190.0777 0.25
191.0855 C15H11+ 1 191.0855 -0.19
192.0935 C15H12+ 1 192.0934 0.93
193.1013 C15H13+ 1 193.1012 0.64
194.0729 C14H10O+ 1 194.0726 1.26
194.109 C15H14+ 1 194.109 -0.06
195.0807 C14H11O+ 1 195.0804 1.12
195.1171 C15H15+ 1 195.1168 1.3
196.0888 C14H12O+ 1 196.0883 2.47
197.0964 C14H13O+ 1 197.0961 1.31
199.112 C14H15O+ 1 199.1117 1.4
201.1278 C14H17O+ 1 201.1274 1.98
202.0779 C16H10+ 1 202.0777 0.93
203.0856 C16H11+ 1 203.0855 0.21
204.0933 C16H12+ 1 204.0934 -0.01
205.1014 C16H13+ 1 205.1012 0.94
207.0812 C15H11O+ 1 207.0804 3.66
209.0961 C15H13O+ 1 209.0961 -0.05
211.1119 C15H15O+ 1 211.1117 0.56
212.1198 C15H16O+ 1 212.1196 1.29
215.0855 C17H11+ 1 215.0855 0.06
216.0936 C17H12+ 1 216.0934 1.15
217.1011 C17H13+ 1 217.1012 -0.54
219.0807 C16H11O+ 1 219.0804 1.23
223.1121 C16H15O+ 1 223.1117 1.43
225.1274 C16H17O+ 1 225.1274 0.13
243.1379 C16H19O2+ 1 243.138 -0.03
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
50.0151 790440.9 20
51.0229 725041.5 19
52.0308 44932.5 1
53.0022 711078.4 18
53.0386 4886579 128
53.9975 159803.2 4
55.0179 3941225.8 103
55.0543 4635308 121
57.0335 341407.7 8
63.0229 211075.9 5
65.0386 6685201 175
66.0464 343581.6 9
67.0542 5338022.5 140
67.9893 75260.8 1
69.0335 682574.9 17
69.0699 823889.1 21
71.0492 171968.9 4
77.0386 5502567 144
78.0464 1420835.6 37
79.0542 17073712 447
80.0621 338125.6 8
81.0335 1062379 27
81.0699 3497334.5 91
82.0414 204642.8 5
83.0491 4256674.5 111
89.0386 379942.8 9
90.0465 83889.5 2
91.0543 38085688 999
92.0621 551292.6 14
93.07 4616539.5 121
94.0414 928756.6 24
95.0492 15914553 417
95.0855 930010.5 24
96.057 67658.8 1
97.0649 3684873.5 96
102.0465 349227.5 9
103.0543 5745804.5 150
104.0621 1541830.6 40
105.0448 7817271 205
105.0699 14581848 382
106.0415 91182.8 2
106.0778 222709.5 5
107.0492 3558787.2 93
107.0856 955730.6 25
108.0572 273405.4 7
109.0648 1363041.1 35
115.0543 13866598 363
116.0621 2750020.2 72
117.0699 5189184 136
118.0418 44878.1 1
118.0778 191649.3 5
119.0492 549345.2 14
119.0604 423955.3 11
119.0856 2176185 57
120.057 437292.8 11
121.0649 3632491.8 95
123.0806 244141.1 6
126.0465 87017.8 2
127.0542 689144.2 18
128.0621 12001467 314
129.0699 7805155.5 204
130.0778 2386835 62
131.0492 1362482.9 35
131.0856 1675601.9 43
132.057 779728.2 20
133.0649 4120364.2 108
134.0722 131284 3
135.0803 228112.1 5
139.0543 85583 2
140.062 75329.3 1
141.0699 6201774 162
142.0778 2310329.5 60
143.0856 1442764.8 37
144.0571 553756.7 14
144.0935 208676.3 5
145.0649 1852273.2 48
145.1014 543365.9 14
146.0726 724000.8 18
147.0805 6265553.5 164
148.0883 2750631 72
152.0621 2794231.8 73
153.07 4294144.5 112
154.0778 1225821.5 32
155.0604 1812715.4 47
155.0856 1989003.2 52
156.0934 377226.3 9
157.0649 618898 16
157.1013 368088.4 9
158.0727 279267.6 7
159.0805 517615.7 13
160.0881 48557.1 1
161.0963 205453 5
163.1117 149394.8 3
165.07 6012009 157
166.0778 1310339.4 34
167.0856 1952636.8 51
168.0576 66114.7 1
168.0935 459098.4 12
169.0647 481396.8 12
169.1013 553036 14
170.1088 48626.4 1
171.0808 278711.7 7
171.1173 44919.7 1
172.0886 60229.5 1
173.0963 449134.8 11
174.1041 288934.7 7
176.0623 169863.4 4
177.07 284719.7 7
178.0778 2736640 71
179.0856 1676275.4 43
180.0933 323922.2 8
181.0648 456973.3 11
181.1012 594976.3 15
182.0727 144777.1 3
182.109 59590.3 1
183.0805 286736.1 7
183.1172 197203.7 5
185.0964 179957 4
185.1329 69484 1
186.1035 53171.1 1
187.1119 78179.8 2
189.07 744242.8 19
190.0778 667124.5 17
191.0855 1045107.3 27
192.0935 362482.6 9
193.1013 447089.4 11
194.0729 154971.7 4
194.109 54310.4 1
195.0807 300771.9 7
195.1171 56880.6 1
196.0888 79397 2
197.0964 158016.8 4
199.112 48068 1
201.1278 73002 1
202.0779 722323.4 18
203.0856 541460.8 14
204.0933 44042.9 1
205.1014 189344.7 4
207.0812 129824.6 3
209.0961 71188.9 1
211.1119 350446 9
212.1198 42766.6 1
215.0855 329553.1 8
216.0936 82307.5 2
217.1011 65950.7 1
219.0807 67732.3 1
223.1121 52458 1
225.1274 150516.7 3
243.1379 150208.3 3
//
