ACCESSION: MSBNK-Eawag-EQ319956
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 405.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
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$SPLASH: splash10-0abj-1900000000-ad0282ab7188d9ec3dc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 0.03
57.0346 C3H5O- 1 57.0346 -0.15
59.0139 C2H3O2- 1 59.0139 0.46
65.0397 C5H5- 1 65.0397 0.56
67.0189 C4H3O- 1 67.0189 -0.12
67.0553 C5H7- 1 67.0553 0.24
69.0346 C4H5O- 1 69.0346 0.6
71.014 C3H3O2- 1 71.0139 2.07
71.0503 C4H7O- 1 71.0502 1.29
73.0296 C3H5O2- 1 73.0295 0.64
77.0398 C6H5- 1 77.0397 1.38
79.0553 C6H7- 1 79.0553 0.2
80.0268 C5H4O- 1 80.0268 0.33
81.0346 C5H5O- 1 81.0346 0.02
83.0137 C4H3O2- 1 83.0139 -1.48
83.0503 C5H7O- 1 83.0502 0.26
85.0295 C4H5O2- 1 85.0295 0.32
91.0554 C7H7- 1 91.0553 0.4
93.0346 C6H5O- 1 93.0346 -0.2
93.0709 C7H9- 1 93.071 -0.69
94.0424 C6H6O- 1 94.0424 -0.25
95.014 C5H3O2- 1 95.0139 1.13
95.0503 C6H7O- 1 95.0502 0.12
96.0217 C5H4O2- 1 96.0217 0.65
97.0659 C6H9O- 1 97.0659 -0.19
99.0451 C5H7O2- 1 99.0452 -0.43
105.0345 C7H5O- 1 105.0346 -0.46
105.071 C8H9- 1 105.071 -0.04
106.0424 C7H6O- 1 106.0424 -0.41
107.0503 C7H7O- 1 107.0502 0.29
107.0866 C8H11- 1 107.0866 0.15
108.0217 C6H4O2- 1 108.0217 0.11
109.0659 C7H9O- 1 109.0659 0.01
110.0373 C6H6O2- 1 110.0373 -0.16
111.0087 C5H3O3- 1 111.0088 -0.79
111.0452 C6H7O2- 1 111.0452 0.78
111.0815 C7H11O- 1 111.0815 -0.62
115.0551 C9H7- 1 115.0553 -1.95
117.0709 C9H9- 1 117.071 -0.46
119.0502 C8H7O- 1 119.0502 -0.15
120.0581 C8H8O- 1 120.0581 0.3
121.0295 C7H5O2- 1 121.0295 0.22
121.0659 C8H9O- 1 121.0659 0.1
122.0374 C7H6O2- 1 122.0373 0.43
123.0452 C7H7O2- 1 123.0452 0.3
123.0816 C8H11O- 1 123.0815 0.34
124.0166 C6H4O3- 1 124.0166 -0.26
125.0244 C6H5O3- 1 125.0244 -0.06
125.0608 C7H9O2- 1 125.0608 -0.18
129.0346 C9H5O- 1 129.0346 0.4
129.071 C10H9- 1 129.071 0.05
130.0423 C9H6O- 1 130.0424 -0.49
131.0502 C9H7O- 1 131.0502 -0.6
132.0582 C9H8O- 1 132.0581 0.88
133.0659 C9H9O- 1 133.0659 -0.06
133.1023 C10H13- 1 133.1023 0.12
134.0373 C8H6O2- 1 134.0373 0.09
135.0452 C8H7O2- 1 135.0452 0.42
135.0816 C9H11O- 1 135.0815 0.16
136.0164 C7H4O3- 1 136.0166 -1.27
136.0529 C8H8O2- 1 136.053 -0.43
137.0244 C7H5O3- 1 137.0244 -0.2
137.0608 C8H9O2- 1 137.0608 -0.02
138.0322 C7H6O3- 1 138.0322 -0.16
143.0502 C10H7O- 1 143.0502 -0.48
143.0865 C11H11- 1 143.0866 -1.01
144.0578 C10H8O- 1 144.0581 -1.76
145.0659 C10H9O- 1 145.0659 0.01
146.0375 C9H6O2- 1 146.0373 1.04
146.0738 C10H10O- 1 146.0737 0.66
147.0452 C9H7O2- 1 147.0452 0.25
147.0816 C10H11O- 1 147.0815 0.69
148.0531 C9H8O2- 1 148.053 0.49
149.0608 C9H9O2- 1 149.0608 -0.09
150.0323 C8H6O3- 1 150.0322 0.58
150.0688 C9H10O2- 1 150.0686 1.35
151.0401 C8H7O3- 1 151.0401 -0.05
151.0766 C9H11O2- 1 151.0765 1.1
153.0193 C7H5O4- 1 153.0193 -0.01
154.0272 C7H6O4- 1 154.0272 0.21
156.058 C11H8O- 1 156.0581 -0.28
157.0659 C11H9O- 1 157.0659 0.39
158.0374 C10H6O2- 1 158.0373 0.27
159.0452 C10H7O2- 1 159.0452 0.04
159.0815 C11H11O- 1 159.0815 -0.05
160.0531 C10H8O2- 1 160.053 1.01
161.0609 C10H9O2- 1 161.0608 0.48
161.0972 C11H13O- 1 161.0972 0.07
162.0684 C10H10O2- 1 162.0686 -1.35
163.0765 C10H11O2- 1 163.0765 0.47
163.1128 C11H15O- 1 163.1128 -0.11
164.084 C10H12O2- 1 164.0843 -1.7
167.0349 C8H7O4- 1 167.035 -0.73
168.0429 C8H8O4- 1 168.0428 0.49
169.0655 C12H9O- 1 169.0659 -2.24
171.0816 C12H11O- 1 171.0815 0.3
172.0531 C11H8O2- 1 172.053 0.82
173.0608 C11H9O2- 1 173.0608 -0.31
173.0971 C12H13O- 1 173.0972 -0.69
174.0685 C11H10O2- 1 174.0686 -0.68
175.0764 C11H11O2- 1 175.0765 -0.02
175.1128 C12H15O- 1 175.1128 -0.45
176.084 C11H12O2- 1 176.0843 -1.64
177.0556 C10H9O3- 1 177.0557 -0.61
177.0917 C11H13O2- 1 177.0921 -2.28
183.0816 C13H11O- 1 183.0815 0.5
185.0606 C12H9O2- 1 185.0608 -0.99
185.0973 C13H13O- 1 185.0972 0.71
187.0765 C12H11O2- 1 187.0765 0.14
187.113 C13H15O- 1 187.1128 0.76
189.0921 C12H13O2- 1 189.0921 0.09
191.0714 C11H11O3- 1 191.0714 0.43
197.0976 C14H13O- 1 197.0972 2.24
198.068 C13H10O2- 1 198.0686 -3.12
199.0765 C13H11O2- 1 199.0765 0.44
199.1129 C14H15O- 1 199.1128 0.41
200.0847 C13H12O2- 1 200.0843 1.96
201.0925 C13H13O2- 1 201.0921 2.12
201.1282 C14H17O- 1 201.1285 -1.24
209.0969 C15H13O- 1 209.0972 -1.52
211.0763 C14H11O2- 1 211.0765 -0.49
211.1132 C15H15O- 1 211.1128 1.71
213.0921 C14H13O2- 1 213.0921 -0.25
214.0999 C14H14O2- 1 214.0999 -0.32
215.1073 C14H15O2- 1 215.1078 -1.87
223.076 C15H11O2- 1 223.0765 -2.26
225.0919 C15H13O2- 1 225.0921 -0.95
225.1286 C16H17O- 1 225.1285 0.67
227.1077 C15H15O2- 1 227.1078 -0.28
229.1227 C15H17O2- 1 229.1234 -3.2
237.0925 C16H13O2- 1 237.0921 1.59
239.1078 C16H15O2- 1 239.1078 0.24
241.0864 C15H13O3- 1 241.087 -2.6
253.1233 C17H17O2- 1 253.1234 -0.41
255.1023 C16H15O3- 1 255.1027 -1.56
256.1099 C16H16O3- 1 256.1105 -2.43
267.1393 C18H19O2- 1 267.1391 1
269.1547 C18H21O2- 1 269.1547 0.1
271.1344 C17H19O3- 1 271.134 1.59
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
55.0189 4235.5 7
57.0346 284517.6 520
59.0139 8822.8 16
65.0397 9045.3 16
67.0189 3702.1 6
67.0553 623.8 1
69.0346 9048.6 16
71.014 4821.3 8
71.0503 2274.5 4
73.0296 1770.9 3
77.0398 715.5 1
79.0553 19302 35
80.0268 8288 15
81.0346 14181.2 25
83.0137 756.4 1
83.0503 8493.1 15
85.0295 3504.3 6
91.0554 11687.6 21
93.0346 17489.1 31
93.0709 7213.4 13
94.0424 13890.8 25
95.014 4133.1 7
95.0503 64612.9 118
96.0217 619.5 1
97.0659 47476.6 86
99.0451 3359.4 6
105.0345 1721.8 3
105.071 7036.9 12
106.0424 10729.8 19
107.0503 148552.7 271
107.0866 10208.1 18
108.0217 39131 71
109.0659 201336.2 367
110.0373 1844.5 3
111.0087 754.8 1
111.0452 1997.2 3
111.0815 2581.3 4
115.0551 1028.3 1
117.0709 1931.7 3
119.0502 59812 109
120.0581 8671.8 15
121.0295 14178 25
121.0659 59258.1 108
122.0374 370319.9 676
123.0452 125176.2 228
123.0816 50074.4 91
124.0166 21622 39
125.0244 980.9 1
125.0608 14807.9 27
129.0346 2854.2 5
129.071 3819.1 6
130.0423 5939.6 10
131.0502 6944.4 12
132.0582 1889.1 3
133.0659 12997.1 23
133.1023 1119.2 2
134.0373 30394 55
135.0452 43742 79
135.0816 31284 57
136.0164 6263.1 11
136.0529 94906.8 173
137.0244 47309.4 86
137.0608 375120 685
138.0322 6283.8 11
143.0502 8565.7 15
143.0865 805.2 1
144.0578 854.9 1
145.0659 26968.7 49
146.0375 4203.9 7
146.0738 5542.1 10
147.0452 45008.1 82
147.0816 11896.1 21
148.0531 57689.4 105
149.0608 546595.2 999
150.0323 3985 7
150.0688 1009.9 1
151.0401 17989.2 32
151.0766 1986.7 3
153.0193 4564.5 8
154.0272 21013 38
156.058 1035.8 1
157.0659 5888.8 10
158.0374 964.2 1
159.0452 14690.3 26
159.0815 11642.2 21
160.0531 4876.1 8
161.0609 14184.6 25
161.0972 27852.4 50
162.0684 5727.2 10
163.0765 13368.7 24
163.1128 1001.7 1
164.084 876.9 1
167.0349 2396.2 4
168.0429 2598.2 4
169.0655 589.6 1
171.0816 4746.3 8
172.0531 970.8 1
173.0608 11689.3 21
173.0971 1023.3 1
174.0685 1816.1 3
175.0764 13926.3 25
175.1128 5224.6 9
176.084 1975 3
177.0556 2482.4 4
177.0917 1547.8 2
183.0816 1103.4 2
185.0606 830.8 1
185.0973 1553.4 2
187.0765 19140.9 34
187.113 3623.4 6
189.0921 2364.2 4
191.0714 758.8 1
197.0976 721.9 1
198.068 1481.1 2
199.0765 6559.7 11
199.1129 786.3 1
200.0847 580.4 1
201.0925 969.3 1
201.1282 2895.8 5
209.0969 903.3 1
211.0763 2002 3
211.1132 633.7 1
213.0921 5081 9
214.0999 4463.2 8
215.1073 607.1 1
223.076 613.1 1
225.0919 1019 1
225.1286 802.7 1
227.1077 2090.8 3
229.1227 1631.5 2
237.0925 1861.3 3
239.1078 1002.6 1
241.0864 579.6 1
253.1233 2643.4 4
255.1023 2550.7 4
256.1099 682 1
267.1393 752.8 1
269.1547 7196 13
271.1344 3185.4 5
//
