ACCESSION: MSBNK-Eawag-EQ319954
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 7.4 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$SPLASH: splash10-000i-0900000000-214430a00501054cc774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
59.0138 C2H3O2- 1 59.0139 -0.22
69.0346 C4H5O- 1 69.0346 0.31
71.0139 C3H3O2- 1 71.0139 0.38
71.0503 C4H7O- 1 71.0502 0.3
79.0553 C6H7- 1 79.0553 0.2
81.0345 C5H5O- 1 81.0346 -0.47
83.0139 C4H3O2- 1 83.0139 0.81
83.0503 C5H7O- 1 83.0502 0.26
85.0295 C4H5O2- 1 85.0295 0.2
91.0553 C7H7- 1 91.0553 -0.37
93.0345 C6H5O- 1 93.0346 -1.49
93.0709 C7H9- 1 93.071 -0.58
94.0423 C6H6O- 1 94.0424 -0.99
95.0138 C5H3O2- 1 95.0139 -0.14
95.0502 C6H7O- 1 95.0502 -0.09
96.0217 C5H4O2- 1 96.0217 -0.19
97.0659 C6H9O- 1 97.0659 -0.19
99.0451 C5H7O2- 1 99.0452 -0.43
106.0425 C7H6O- 1 106.0424 0.53
107.0503 C7H7O- 1 107.0502 0.11
107.0866 C8H11- 1 107.0866 -0.32
108.0217 C6H4O2- 1 108.0217 0.2
109.0659 C7H9O- 1 109.0659 -0.26
111.0451 C6H7O2- 1 111.0452 -0.57
111.0816 C7H11O- 1 111.0815 0.28
119.0502 C8H7O- 1 119.0502 -0.41
119.0866 C9H11- 1 119.0866 -0.54
120.0583 C8H8O- 1 120.0581 2.22
121.0296 C7H5O2- 1 121.0295 0.47
121.0659 C8H9O- 1 121.0659 -0.07
121.1023 C9H13- 1 121.1023 0.21
122.0374 C7H6O2- 1 122.0373 0.26
123.0452 C7H7O2- 1 123.0452 0.3
123.0816 C8H11O- 1 123.0815 0.17
124.0166 C6H4O3- 1 124.0166 -0.1
125.0243 C6H5O3- 1 125.0244 -1.02
125.0607 C7H9O2- 1 125.0608 -0.42
133.0659 C9H9O- 1 133.0659 -0.29
133.1024 C10H13- 1 133.1023 0.95
134.0375 C8H6O2- 1 134.0373 1.13
135.0452 C8H7O2- 1 135.0452 0.57
135.0816 C9H11O- 1 135.0815 0.53
136.053 C8H8O2- 1 136.053 -0.21
137.0607 C8H9O2- 1 137.0608 -0.61
138.0322 C7H6O3- 1 138.0322 -0.67
138.0684 C8H10O2- 1 138.0686 -1.72
139.04 C7H7O3- 1 139.0401 -0.34
145.0659 C10H9O- 1 145.0659 0.08
145.1024 C11H13- 1 145.1023 0.8
146.0734 C10H10O- 1 146.0737 -1.87
147.0452 C9H7O2- 1 147.0452 0.32
147.0816 C10H11O- 1 147.0815 0.15
148.0529 C9H8O2- 1 148.053 -0.32
149.0607 C9H9O2- 1 149.0608 -0.42
150.0322 C8H6O3- 1 150.0322 -0.22
150.0684 C9H10O2- 1 150.0686 -1.79
151.04 C8H7O3- 1 151.0401 -0.45
151.0765 C9H11O2- 1 151.0765 0.18
153.0196 C7H5O4- 1 153.0193 1.68
154.0271 C7H6O4- 1 154.0272 -0.44
159.0453 C10H7O2- 1 159.0452 0.61
159.0815 C11H11O- 1 159.0815 -0.49
160.0526 C10H8O2- 1 160.053 -2.24
161.0609 C10H9O2- 1 161.0608 0.79
161.0972 C11H13O- 1 161.0972 -0.12
162.0686 C10H10O2- 1 162.0686 -0.3
163.0765 C10H11O2- 1 163.0765 0.1
163.113 C11H15O- 1 163.1128 0.81
164.0842 C10H12O2- 1 164.0843 -0.42
165.0193 C8H5O4- 1 165.0193 -0.44
165.0919 C10H13O2- 1 165.0921 -0.93
167.035 C8H7O4- 1 167.035 -0.19
168.0428 C8H8O4- 1 168.0428 -0.22
173.0605 C11H9O2- 1 173.0608 -1.64
173.0971 C12H13O- 1 173.0972 -0.63
175.0764 C11H11O2- 1 175.0765 -0.3
175.1127 C12H15O- 1 175.1128 -0.62
176.0842 C11H12O2- 1 176.0843 -0.67
177.092 C11H13O2- 1 177.0921 -0.41
179.1078 C11H15O2- 1 179.1078 0.26
187.0764 C12H11O2- 1 187.0765 -0.18
187.1127 C13H15O- 1 187.1128 -0.58
188.084 C12H12O2- 1 188.0843 -1.32
189.0924 C12H13O2- 1 189.0921 1.3
191.0716 C11H11O3- 1 191.0714 1.32
191.1077 C12H15O2- 1 191.1078 -0.44
201.0921 C13H13O2- 1 201.0921 -0.22
203.1075 C13H15O2- 1 203.1078 -1.2
205.1231 C13H17O2- 1 205.1234 -1.28
214.0999 C14H14O2- 1 214.0999 0.01
215.1079 C14H15O2- 1 215.1078 0.87
215.1441 C15H19O- 1 215.1441 -0.09
227.1081 C15H15O2- 1 227.1078 1.39
228.1154 C15H16O2- 1 228.1156 -0.96
229.1233 C15H17O2- 1 229.1234 -0.36
233.1179 C14H17O3- 1 233.1183 -1.66
239.1077 C16H15O2- 1 239.1078 -0.35
239.1438 C17H19O- 1 239.1441 -1.58
241.1233 C16H17O2- 1 241.1234 -0.64
242.1309 C16H18O2- 1 242.1312 -1.48
243.1387 C16H19O2- 1 243.1391 -1.54
253.1235 C17H17O2- 1 253.1234 0.34
256.1103 C16H16O3- 1 256.1105 -0.75
257.1546 C17H21O2- 1 257.1547 -0.25
259.1338 C16H19O3- 1 259.134 -0.69
269.1546 C18H21O2- 1 269.1547 -0.35
271.1339 C17H19O3- 1 271.134 -0.18
283.1702 C19H23O2- 1 283.1704 -0.44
284.1417 C18H20O3- 1 284.1418 -0.22
285.15 C18H21O3- 1 285.1496 1.34
287.1657 C18H23O3- 1 287.1653 1.36
299.1654 C19H23O3- 1 299.1653 0.47
311.1654 C20H23O3- 1 311.1653 0.3
326.1528 C20H22O4- 1 326.1524 1.36
329.1759 C20H25O4- 1 329.1758 0.11
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
57.0346 336903.7 119
59.0138 16472.6 5
69.0346 8923 3
71.0139 4913.7 1
71.0503 5020.9 1
79.0553 16963.7 6
81.0345 26436.8 9
83.0139 4069.3 1
83.0503 19332.9 6
85.0295 9400.5 3
91.0553 6047.3 2
93.0345 9041.8 3
93.0709 5860.7 2
94.0423 6520.2 2
95.0138 7298.1 2
95.0502 59754.8 21
96.0217 4935.6 1
97.0659 78561.5 27
99.0451 17385.2 6
106.0425 3108.3 1
107.0503 131100 46
107.0866 22570.6 7
108.0217 13440.3 4
109.0659 583008.3 206
111.0451 10569.7 3
111.0816 11027.3 3
119.0502 51816.7 18
119.0866 3639.3 1
120.0583 4375.3 1
121.0296 5324.7 1
121.0659 51195.1 18
121.1023 4695.5 1
122.0374 368154.4 130
123.0452 283739 100
123.0816 216675 76
124.0166 24636.3 8
125.0243 9238.4 3
125.0607 153928.8 54
133.0659 10407.5 3
133.1024 6718.6 2
134.0375 3730.3 1
135.0452 75199.8 26
135.0816 158931.7 56
136.053 320294.8 113
137.0607 2819023.5 999
138.0322 42826.5 15
138.0684 3530.3 1
139.04 6301.1 2
145.0659 16093.7 5
145.1024 3431.3 1
146.0734 8600.6 3
147.0452 17675 6
147.0816 47646.9 16
148.0529 30682.8 10
149.0607 594249.1 210
150.0322 22575.6 8
150.0684 8370.9 2
151.04 131719.3 46
151.0765 17720.9 6
153.0196 8627.1 3
154.0271 19733.4 6
159.0453 3251.7 1
159.0815 11243.2 3
160.0526 4088.3 1
161.0609 10826.5 3
161.0972 80627.6 28
162.0686 38383.1 13
163.0765 118728.5 42
163.113 8339.7 2
164.0842 7018.3 2
165.0193 4910.1 1
165.0919 9489.6 3
167.035 27789.6 9
168.0428 23175.8 8
173.0605 7128.6 2
173.0971 6575.8 2
175.0764 31410.4 11
175.1127 63630.7 22
176.0842 28477.9 10
177.092 12164.2 4
179.1078 12805.8 4
187.0764 21076.8 7
187.1127 8798.8 3
188.084 4068.6 1
189.0924 6395.1 2
191.0716 5425.1 1
191.1077 8158.8 2
201.0921 5222.2 1
203.1075 17370.4 6
205.1231 5417 1
214.0999 4621.5 1
215.1079 5179.9 1
215.1441 3081.2 1
227.1081 3410.9 1
228.1154 3320.3 1
229.1233 10058.4 3
233.1179 10083.8 3
239.1077 2851.9 1
239.1438 4463.4 1
241.1233 6555.9 2
242.1309 3935.2 1
243.1387 9073.4 3
253.1235 11877.1 4
256.1103 8786.6 3
257.1546 49853.2 17
259.1338 37194.4 13
269.1546 22574.1 7
271.1339 80852.5 28
283.1702 20138.7 7
284.1417 16536.8 5
285.15 10823.4 3
287.1657 3589.4 1
299.1654 3394.3 1
311.1654 74891.5 26
326.1528 9462.8 3
329.1759 75120.4 26
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