ACCESSION: MSBNK-Eawag-EQ319955
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-059j-1900000000-0e23516e07f0baf74c79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.7
57.0346 C3H5O- 1 57.0346 -0.32
59.0139 C2H3O2- 1 59.0139 0.29
65.0397 C5H5- 1 65.0397 0.56
67.019 C4H3O- 1 67.0189 0.92
69.0346 C4H5O- 1 69.0346 0.6
71.0139 C3H3O2- 1 71.0139 0.24
71.0503 C4H7O- 1 71.0502 0.59
73.0296 C3H5O2- 1 73.0295 0.92
79.0553 C6H7- 1 79.0553 -0.05
80.0268 C5H4O- 1 80.0268 0.33
81.0346 C5H5O- 1 81.0346 -0.35
83.0139 C4H3O2- 1 83.0139 0.81
83.0502 C5H7O- 1 83.0502 -0.22
85.0295 C4H5O2- 1 85.0295 -0.27
91.0553 C7H7- 1 91.0553 -0.26
93.0345 C6H5O- 1 93.0346 -0.73
93.071 C7H9- 1 93.071 -0.15
94.0424 C6H6O- 1 94.0424 -0.36
95.0137 C5H3O2- 1 95.0139 -1.19
95.0502 C6H7O- 1 95.0502 -0.09
96.0217 C5H4O2- 1 96.0217 0.13
97.0659 C6H9O- 1 97.0659 -0.29
99.0452 C5H7O2- 1 99.0452 0.17
105.0709 C8H9- 1 105.071 -0.23
106.0424 C7H6O- 1 106.0424 -0.03
107.0503 C7H7O- 1 107.0502 0.11
107.0866 C8H11- 1 107.0866 -0.22
108.0217 C6H4O2- 1 108.0217 0.11
109.0659 C7H9O- 1 109.0659 -0.08
110.0371 C6H6O2- 1 110.0373 -2.07
111.0451 C6H7O2- 1 111.0452 -0.3
111.0816 C7H11O- 1 111.0815 0.19
117.071 C9H9- 1 117.071 0.39
119.0502 C8H7O- 1 119.0502 -0.15
119.0865 C9H11- 1 119.0866 -1.21
120.0582 C8H8O- 1 120.0581 0.89
121.0296 C7H5O2- 1 121.0295 0.72
121.0659 C8H9O- 1 121.0659 -0.07
122.0374 C7H6O2- 1 122.0373 0.34
123.0452 C7H7O2- 1 123.0452 0.3
123.0816 C8H11O- 1 123.0815 0.17
124.0165 C6H4O3- 1 124.0166 -0.5
125.0244 C6H5O3- 1 125.0244 -0.14
125.0607 C7H9O2- 1 125.0608 -0.5
129.071 C10H9- 1 129.071 0.05
130.0424 C9H6O- 1 130.0424 -0.18
131.0503 C9H7O- 1 131.0502 0.24
132.0579 C9H8O- 1 132.0581 -1.46
133.0659 C9H9O- 1 133.0659 0.24
133.1023 C10H13- 1 133.1023 0.12
134.0373 C8H6O2- 1 134.0373 -0.13
135.0452 C8H7O2- 1 135.0452 0.42
135.0816 C9H11O- 1 135.0815 0.53
136.0529 C8H8O2- 1 136.053 -0.28
137.0244 C7H5O3- 1 137.0244 -0.06
137.0608 C8H9O2- 1 137.0608 -0.39
138.0322 C7H6O3- 1 138.0322 -0.24
138.0685 C8H10O2- 1 138.0686 -0.64
143.0501 C10H7O- 1 143.0502 -1.25
144.0578 C10H8O- 1 144.0581 -1.97
145.0659 C10H9O- 1 145.0659 0.42
145.1026 C11H13- 1 145.1023 2.18
146.0374 C9H6O2- 1 146.0373 0.42
146.0737 C10H10O- 1 146.0737 -0.09
147.0452 C9H7O2- 1 147.0452 0.32
147.0815 C10H11O- 1 147.0815 0.08
148.053 C9H8O2- 1 148.053 0.28
149.0608 C9H9O2- 1 149.0608 -0.29
150.0322 C8H6O3- 1 150.0322 -0.62
150.0683 C9H10O2- 1 150.0686 -2.19
151.04 C8H7O3- 1 151.0401 -0.45
151.0765 C9H11O2- 1 151.0765 0.18
153.0194 C7H5O4- 1 153.0193 0.38
154.0272 C7H6O4- 1 154.0272 -0.05
157.0659 C11H9O- 1 157.0659 -0.05
159.0451 C10H7O2- 1 159.0452 -0.27
159.0815 C11H11O- 1 159.0815 0.07
160.053 C10H8O2- 1 160.053 0.26
161.0608 C10H9O2- 1 161.0608 -0.21
161.0972 C11H13O- 1 161.0972 0.07
162.0686 C10H10O2- 1 162.0686 -0.3
163.0765 C10H11O2- 1 163.0765 0.16
163.113 C11H15O- 1 163.1128 1.23
164.0842 C10H12O2- 1 164.0843 -0.42
167.035 C8H7O4- 1 167.035 0.17
168.0427 C8H8O4- 1 168.0428 -0.58
171.0814 C12H11O- 1 171.0815 -0.99
173.0608 C11H9O2- 1 173.0608 -0.31
173.0973 C12H13O- 1 173.0972 0.53
174.0684 C11H10O2- 1 174.0686 -1.6
175.0764 C11H11O2- 1 175.0765 -0.3
175.1128 C12H15O- 1 175.1128 -0.45
176.0843 C11H12O2- 1 176.0843 -0.1
177.0555 C10H9O3- 1 177.0557 -1.12
177.0924 C11H13O2- 1 177.0921 1.56
179.1076 C11H15O2- 1 179.1078 -0.86
183.0812 C13H11O- 1 183.0815 -1.9
185.0971 C13H13O- 1 185.0972 -0.26
187.0764 C12H11O2- 1 187.0765 -0.12
187.1127 C13H15O- 1 187.1128 -0.74
189.0921 C12H13O2- 1 189.0921 -0.07
191.0713 C11H11O3- 1 191.0714 -0.56
199.0763 C13H11O2- 1 199.0765 -0.57
201.0919 C13H13O2- 1 201.0921 -0.96
201.1283 C14H17O- 1 201.1285 -0.79
203.1079 C13H15O2- 1 203.1078 0.57
211.1127 C15H15O- 1 211.1128 -0.61
213.0919 C14H13O2- 1 213.0921 -0.86
214.1 C14H14O2- 1 214.0999 0.48
215.1077 C14H15O2- 1 215.1078 -0.11
225.0917 C15H13O2- 1 225.0921 -1.66
227.108 C15H15O2- 1 227.1078 0.91
229.1234 C15H17O2- 1 229.1234 0.2
231.1388 C15H19O2- 1 231.1391 -1.18
237.0916 C16H13O2- 1 237.0921 -2.04
239.1077 C16H15O2- 1 239.1078 -0.06
241.1236 C16H17O2- 1 241.1234 0.69
243.1385 C16H19O2- 1 243.1391 -2.11
253.1235 C17H17O2- 1 253.1234 0.46
255.1028 C16H15O3- 1 255.1027 0.52
256.1104 C16H16O3- 1 256.1105 -0.52
257.1547 C17H21O2- 1 257.1547 -0.13
259.1336 C16H19O3- 1 259.134 -1.38
269.1548 C18H21O2- 1 269.1547 0.21
271.134 C17H19O3- 1 271.134 0.15
283.1705 C19H23O2- 1 283.1704 0.34
284.1418 C18H20O3- 1 284.1418 0.2
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
55.0189 6347.9 5
57.0346 336944.8 276
59.0139 11492.9 9
65.0397 5625.1 4
67.019 2365.9 1
69.0346 11382.9 9
71.0139 5011.2 4
71.0503 4442.6 3
73.0296 4519.1 3
79.0553 19054.1 15
80.0268 5104.4 4
81.0346 22886.8 18
83.0139 2292.2 1
83.0502 14623.2 11
85.0295 6147.1 5
91.0553 12890.1 10
93.0345 14269.6 11
93.071 8112.8 6
94.0424 16101.2 13
95.0137 5708.2 4
95.0502 80679 66
96.0217 3298.7 2
97.0659 84241.8 69
99.0452 8903.9 7
105.0709 5936.6 4
106.0424 8389.8 6
107.0503 164059.8 134
107.0866 17667.2 14
108.0217 31450.4 25
109.0659 382750.8 313
110.0371 2279.7 1
111.0451 5857.4 4
111.0816 9062.9 7
117.071 2785.8 2
119.0502 86139.4 70
119.0865 4610.7 3
120.0582 8618.1 7
121.0296 8273.8 6
121.0659 63024.5 51
122.0374 521157.3 427
123.0452 203174.3 166
123.0816 121902.5 99
124.0165 35660.9 29
125.0244 4970 4
125.0607 59394.7 48
129.071 3971 3
130.0424 3085.4 2
131.0503 3368.2 2
132.0579 3730.4 3
133.0659 14654.1 12
133.1023 5066.8 4
134.0373 12851.8 10
135.0452 63410.8 52
135.0816 83688.9 68
136.0529 184834.4 151
137.0244 70586.7 57
137.0608 1218007.1 999
138.0322 15456.4 12
138.0685 2894.4 2
143.0501 4593.2 3
144.0578 2072 1
145.0659 19149 15
145.1026 1754.6 1
146.0374 2459.1 2
146.0737 11477.7 9
147.0452 36901.4 30
147.0815 28065.1 23
148.053 59069.4 48
149.0608 732441.3 600
150.0322 8273.2 6
150.0683 3630.7 2
151.04 48830.1 40
151.0765 7821.3 6
153.0194 6052.2 4
154.0272 36147.2 29
157.0659 5079.8 4
159.0451 9533.7 7
159.0815 16107 13
160.053 6307.5 5
161.0608 14118.2 11
161.0972 62772.9 51
162.0686 18594.2 15
163.0765 48510.9 39
163.113 3823.2 3
164.0842 5479.6 4
167.035 9316.7 7
168.0427 11524.5 9
171.0814 4711.7 3
173.0608 8436.9 6
173.0973 5666 4
174.0684 2502.1 2
175.0764 20211.7 16
175.1128 25217.7 20
176.0843 6964.5 5
177.0555 3292.9 2
177.0924 4830.6 3
179.1076 2489.3 2
183.0812 2141.2 1
185.0971 2877.2 2
187.0764 22877.1 18
187.1127 8809.7 7
189.0921 5014.6 4
191.0713 4842.3 3
199.0763 7735 6
201.0919 2971.8 2
201.1283 5227 4
203.1079 2192.1 1
211.1127 1910.7 1
213.0919 4510.3 3
214.1 8164.3 6
215.1077 3272.7 2
225.0917 2219.4 1
227.108 3025.4 2
229.1234 5938.9 4
231.1388 1893.2 1
237.0916 2024.9 1
239.1077 2152.8 1
241.1236 3505.6 2
243.1385 4197.1 3
253.1235 6879.8 5
255.1028 4140.9 3
256.1104 5857 4
257.1547 5176.3 4
259.1336 2299.5 1
269.1548 19015.6 15
271.134 20791.5 17
283.1705 4449 3
284.1418 1231.2 1
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