ACCESSION: MSBNK-Eawag-EQ319957
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 7.4 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$SPLASH: splash10-0aba-3900000000-e36e464b157b3e6159f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0189 C3H3O- 1 55.0189 -0.15
57.0346 C3H5O- 1 57.0346 0.03
59.0138 C2H3O2- 1 59.0139 -0.39
65.0397 C5H5- 1 65.0397 0.56
67.019 C4H3O- 1 67.0189 0.62
69.0346 C4H5O- 1 69.0346 0.75
71.0139 C3H3O2- 1 71.0139 1.09
73.0297 C3H5O2- 1 73.0295 2.01
77.0399 C6H5- 1 77.0397 3.46
79.0553 C6H7- 1 79.0553 0.08
80.0268 C5H4O- 1 80.0268 0.46
81.0346 C5H5O- 1 81.0346 0.27
83.0502 C5H7O- 1 83.0502 0.02
89.0393 C7H5- 1 89.0397 -3.97
91.0553 C7H7- 1 91.0553 -0.7
93.0345 C6H5O- 1 93.0346 -0.41
93.0709 C7H9- 1 93.071 -1.01
94.0425 C6H6O- 1 94.0424 0.81
95.0503 C6H7O- 1 95.0502 0.23
97.0659 C6H9O- 1 97.0659 0.32
101.0397 C8H5- 1 101.0397 -0.04
103.0554 C8H7- 1 103.0553 0.25
105.0346 C7H5O- 1 105.0346 -0.17
105.071 C8H9- 1 105.071 -0.04
106.0424 C7H6O- 1 106.0424 0.16
107.0503 C7H7O- 1 107.0502 0.11
108.0217 C6H4O2- 1 108.0217 0.2
109.0295 C6H5O2- 1 109.0295 0.16
109.0659 C7H9O- 1 109.0659 -0.08
111.045 C6H7O2- 1 111.0452 -1.65
115.0554 C9H7- 1 115.0553 1.01
117.0347 C8H5O- 1 117.0346 0.78
117.071 C9H9- 1 117.071 -0.03
119.0502 C8H7O- 1 119.0502 0.01
120.0578 C8H8O- 1 120.0581 -2.03
121.0296 C7H5O2- 1 121.0295 0.39
121.0659 C8H9O- 1 121.0659 0.18
122.0374 C7H6O2- 1 122.0373 0.34
123.0452 C7H7O2- 1 123.0452 0.38
123.0816 C8H11O- 1 123.0815 0.26
124.0165 C6H4O3- 1 124.0166 -0.99
129.0345 C9H5O- 1 129.0346 -0.3
129.0711 C10H9- 1 129.071 0.59
130.0423 C9H6O- 1 130.0424 -0.72
131.0501 C9H7O- 1 131.0502 -1.13
133.0659 C9H9O- 1 133.0659 0.24
134.0374 C8H6O2- 1 134.0373 0.39
135.0452 C8H7O2- 1 135.0452 0.57
135.0817 C9H11O- 1 135.0815 1.2
136.0167 C7H4O3- 1 136.0166 0.79
136.0529 C8H8O2- 1 136.053 -0.43
137.0243 C7H5O3- 1 137.0244 -0.49
137.0608 C8H9O2- 1 137.0608 -0.39
143.0502 C10H7O- 1 143.0502 -0.06
144.058 C10H8O- 1 144.0581 -0.23
145.0293 C9H5O2- 1 145.0295 -1.61
145.0659 C10H9O- 1 145.0659 0.01
146.0375 C9H6O2- 1 146.0373 1.11
147.0452 C9H7O2- 1 147.0452 0.32
148.0531 C9H8O2- 1 148.053 0.49
149.0608 C9H9O2- 1 149.0608 -0.22
151.0401 C8H7O3- 1 151.0401 0.02
154.0272 C7H6O4- 1 154.0272 0.34
156.0581 C11H8O- 1 156.0581 0.43
157.066 C11H9O- 1 157.0659 0.58
158.0374 C10H6O2- 1 158.0373 0.14
159.0451 C10H7O2- 1 159.0452 -0.46
159.0815 C11H11O- 1 159.0815 -0.24
160.0532 C10H8O2- 1 160.053 1.57
161.0609 C10H9O2- 1 161.0608 0.66
161.0973 C11H13O- 1 161.0972 0.44
163.0768 C10H11O2- 1 163.0765 2.07
169.0657 C12H9O- 1 169.0659 -1.17
171.0816 C12H11O- 1 171.0815 0.48
172.0532 C11H8O2- 1 172.053 1.17
173.0607 C11H9O2- 1 173.0608 -0.48
183.082 C13H11O- 1 183.0815 2.58
185.0607 C12H9O2- 1 185.0608 -0.72
187.0765 C12H11O2- 1 187.0765 0.3
193.0659 C14H9O- 1 193.0659 -0.04
195.0818 C14H11O- 1 195.0815 1.29
197.0607 C13H9O2- 1 197.0608 -0.52
198.069 C13H10O2- 1 198.0686 1.73
199.0766 C13H11O2- 1 199.0765 0.69
211.0766 C14H11O2- 1 211.0765 0.65
213.0922 C14H13O2- 1 213.0921 0.22
223.0766 C15H11O2- 1 223.0765 0.75
227.1082 C15H15O2- 1 227.1078 1.83
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
55.0189 5731.7 40
57.0346 140665.3 999
59.0138 3220.7 22
65.0397 10778.6 76
67.019 2928.4 20
69.0346 4652.6 33
71.0139 2247.5 15
73.0297 382.6 2
77.0399 378.4 2
79.0553 12157.4 86
80.0268 6955.1 49
81.0346 6446.3 45
83.0502 2874 20
89.0393 386.6 2
91.0553 6170.3 43
93.0345 17453 123
93.0709 2960.9 21
94.0425 2356.6 16
95.0503 23527.6 167
97.0659 4285.4 30
101.0397 905.2 6
103.0554 2842.5 20
105.0346 2024.4 14
105.071 4070.9 28
106.0424 8061.5 57
107.0503 68599.2 487
108.0217 19510.9 138
109.0295 2826.8 20
109.0659 38012.3 269
111.045 451 3
115.0554 2936.1 20
117.0347 1431.8 10
117.071 688.2 4
119.0502 23624.1 167
120.0578 1160.9 8
121.0296 16689.3 118
121.0659 26447.2 187
122.0374 78383.6 556
123.0452 33430.8 237
123.0816 4937.7 35
124.0165 669.9 4
129.0345 6379.6 45
129.0711 895.2 6
130.0423 8865.9 62
131.0501 7062.2 50
133.0659 4828.6 34
134.0374 28071.9 199
135.0452 16257.3 115
135.0817 2289.2 16
136.0167 860.9 6
136.0529 17180.8 122
137.0243 5876.3 41
137.0608 16242.8 115
143.0502 10220.2 72
144.058 1656.9 11
145.0293 1478.2 10
145.0659 23714.9 168
146.0375 4295.1 30
147.0452 39075.5 277
148.0531 28153.9 199
149.0608 94306.1 669
151.0401 405.1 2
154.0272 2080.4 14
156.0581 480.5 3
157.066 3746.9 26
158.0374 1906.6 13
159.0451 9427.8 66
159.0815 4972.7 35
160.0532 1414.8 10
161.0609 5055.4 35
161.0973 2056.9 14
163.0768 626.8 4
169.0657 760.4 5
171.0816 2317.9 16
172.0532 2111 14
173.0607 3952.4 28
183.082 601.8 4
185.0607 831 5
187.0765 2943.8 20
193.0659 354 2
195.0818 601.9 4
197.0607 1494 10
198.069 644.8 4
199.0766 1746.9 12
211.0766 518.2 3
213.0922 903.7 6
223.0766 732 5
227.1082 408.7 2
//
