ACCESSION: MSBNK-Eawag-EQ319953
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 7.4 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$SPLASH: splash10-002r-0914000000-2466a9146383b4265e42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.5
59.0138 C2H3O2- 1 59.0139 -0.56
69.0346 C4H5O- 1 69.0346 0.17
71.0139 C3H3O2- 1 71.0139 1.09
73.0296 C3H5O2- 1 73.0295 0.64
79.0553 C6H7- 1 79.0553 0.2
81.0345 C5H5O- 1 81.0346 -0.84
83.0503 C5H7O- 1 83.0502 0.26
85.0294 C4H5O2- 1 85.0295 -0.62
93.0345 C6H5O- 1 93.0346 -1.27
95.0137 C5H3O2- 1 95.0139 -1.29
95.0502 C6H7O- 1 95.0502 -0.51
96.0216 C5H4O2- 1 96.0217 -0.6
97.0658 C6H9O- 1 97.0659 -0.5
99.0451 C5H7O2- 1 99.0452 -0.64
107.0502 C7H7O- 1 107.0502 -0.36
107.0866 C8H11- 1 107.0866 -0.6
109.0658 C7H9O- 1 109.0659 -0.44
111.0451 C6H7O2- 1 111.0452 -0.39
111.0815 C7H11O- 1 111.0815 -0.44
119.0503 C8H7O- 1 119.0502 0.1
121.0658 C8H9O- 1 121.0659 -0.48
121.1023 C9H13- 1 121.1023 0.55
122.0373 C7H6O2- 1 122.0373 -0.15
123.0452 C7H7O2- 1 123.0452 0.22
123.0816 C8H11O- 1 123.0815 0.17
124.0166 C6H4O3- 1 124.0166 0.3
125.0607 C7H9O2- 1 125.0608 -0.42
133.0661 C9H9O- 1 133.0659 1.59
135.0452 C8H7O2- 1 135.0452 0.57
135.0816 C9H11O- 1 135.0815 0.38
136.0529 C8H8O2- 1 136.053 -0.28
137.0607 C8H9O2- 1 137.0608 -0.83
138.0321 C7H6O3- 1 138.0322 -0.89
139.0395 C7H7O3- 1 139.0401 -3.72
145.066 C10H9O- 1 145.0659 0.84
147.0816 C10H11O- 1 147.0815 0.15
148.0527 C9H8O2- 1 148.053 -1.68
149.0607 C9H9O2- 1 149.0608 -0.83
150.0322 C8H6O3- 1 150.0322 -0.42
151.04 C8H7O3- 1 151.0401 -0.65
151.0764 C9H11O2- 1 151.0765 -0.02
154.0271 C7H6O4- 1 154.0272 -0.7
159.0813 C11H11O- 1 159.0815 -1.31
161.0971 C11H13O- 1 161.0972 -0.43
162.0686 C10H10O2- 1 162.0686 -0.11
163.0764 C10H11O2- 1 163.0765 -0.2
165.0191 C8H5O4- 1 165.0193 -1.47
165.0919 C10H13O2- 1 165.0921 -0.93
167.0349 C8H7O4- 1 167.035 -0.43
168.0427 C8H8O4- 1 168.0428 -0.4
173.0606 C11H9O2- 1 173.0608 -1
173.0972 C12H13O- 1 173.0972 0.18
175.0763 C11H11O2- 1 175.0765 -0.82
175.1126 C12H15O- 1 175.1128 -1.25
176.084 C11H12O2- 1 176.0843 -1.41
177.0921 C11H13O2- 1 177.0921 -0.07
179.1077 C11H15O2- 1 179.1078 -0.58
187.0764 C12H11O2- 1 187.0765 -0.5
187.1127 C13H15O- 1 187.1128 -0.9
189.0919 C12H13O2- 1 189.0921 -1.13
191.0713 C11H11O3- 1 191.0714 -0.2
191.1077 C12H15O2- 1 191.1078 -0.17
193.087 C11H13O3- 1 193.087 0.06
193.1234 C12H17O2- 1 193.1234 -0.02
203.1077 C13H15O2- 1 203.1078 -0.41
205.1232 C13H17O2- 1 205.1234 -0.94
217.0868 C13H13O3- 1 217.087 -0.91
229.1232 C15H17O2- 1 229.1234 -0.89
233.1182 C14H17O3- 1 233.1183 -0.46
239.1442 C17H19O- 1 239.1441 0.46
241.1236 C16H17O2- 1 241.1234 0.65
242.1313 C16H18O2- 1 242.1312 0.25
243.1388 C16H19O2- 1 243.1391 -1.04
253.1232 C17H17O2- 1 253.1234 -0.92
255.1392 C17H19O2- 1 255.1391 0.73
257.1546 C17H21O2- 1 257.1547 -0.25
259.1337 C16H19O3- 1 259.134 -0.92
259.1697 C17H23O2- 1 259.1704 -2.6
269.1546 C18H21O2- 1 269.1547 -0.46
271.1339 C17H19O3- 1 271.134 -0.4
283.1347 C18H19O3- 1 283.134 2.41
283.1702 C19H23O2- 1 283.1704 -0.54
284.1417 C18H20O3- 1 284.1418 -0.33
285.1492 C18H21O3- 1 285.1496 -1.43
285.1864 C19H25O2- 1 285.186 1.21
286.1573 C18H22O3- 1 286.1574 -0.54
287.1658 C18H23O3- 1 287.1653 1.89
296.1415 C19H20O3- 1 296.1418 -0.92
299.1652 C19H23O3- 1 299.1653 -0.33
301.1808 C19H25O3- 1 301.1809 -0.29
311.1654 C20H23O3- 1 311.1653 0.3
312.1365 C19H20O4- 1 312.1367 -0.51
323.1656 C21H23O3- 1 323.1653 0.96
325.1447 C20H21O4- 1 325.1445 0.55
326.1522 C20H22O4- 1 326.1524 -0.33
329.1758 C20H25O4- 1 329.1758 0.02
341.1757 C21H25O4- 1 341.1758 -0.33
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
57.0346 183879.3 59
59.0138 10351.2 3
69.0346 4519.9 1
71.0139 4169.2 1
73.0296 4885.1 1
79.0553 6762 2
81.0345 24219 7
83.0503 11627.7 3
85.0294 9504.3 3
93.0345 5058.7 1
95.0137 4453.5 1
95.0502 27022.4 8
96.0216 5519.6 1
97.0658 26675.1 8
99.0451 17267 5
107.0502 54303.9 17
107.0866 11501.4 3
109.0658 535929.6 173
111.0451 13123.2 4
111.0815 3705.9 1
119.0503 10197.5 3
121.0658 27339.7 8
121.1023 3251.3 1
122.0373 81663.4 26
123.0452 246650.8 80
123.0816 295344.1 95
124.0166 5311.2 1
125.0607 268367.9 87
133.0661 3689.3 1
135.0452 56374.2 18
135.0816 158724.6 51
136.0529 275279.1 89
137.0607 3078369.2 999
138.0321 37719.3 12
139.0395 5643.8 1
145.066 6054.4 1
147.0816 35411.7 11
148.0527 6281.8 2
149.0607 298476.2 96
150.0322 21667.1 7
151.04 124358.7 40
151.0764 22900.8 7
154.0271 3664.8 1
159.0813 4913 1
161.0971 79537.4 25
162.0686 20385.4 6
163.0764 94760 30
165.0191 3310.3 1
165.0919 25835.7 8
167.0349 29537.5 9
168.0427 20099.3 6
173.0606 3912.3 1
173.0972 3469.5 1
175.0763 24032.2 7
175.1126 53014.3 17
176.084 23751.9 7
177.0921 18013.6 5
179.1077 66756.2 21
187.0764 10991.3 3
187.1127 5375.3 1
189.0919 7460 2
191.0713 4949.9 1
191.1077 18160.5 5
193.087 3699.6 1
193.1234 3527.6 1
203.1077 59686 19
205.1232 24800.7 8
217.0868 3867.6 1
229.1232 5804.7 1
233.1182 17814.2 5
239.1442 4224.2 1
241.1236 4804 1
242.1313 3119.5 1
243.1388 12402.5 4
253.1232 7960.4 2
255.1392 4503.4 1
257.1546 197674.7 64
259.1337 166100.9 53
259.1697 9306.8 3
269.1546 17208.7 5
271.1339 203555.5 66
283.1347 6433.8 2
283.1702 46320.1 15
284.1417 53875.1 17
285.1492 10424.1 3
285.1864 3591.1 1
286.1573 13443.8 4
287.1658 5571.7 1
296.1415 6214.2 2
299.1652 24392.4 7
301.1808 97010.9 31
311.1654 913833.6 296
312.1365 12356.1 4
323.1656 4409.6 1
325.1447 4737.8 1
326.1522 120707.8 39
329.1758 1790155.8 580
341.1757 28805.2 9
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