ACCESSION: MSBNK-Eawag-EQ319908
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2008
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
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$SPLASH: splash10-016u-9800000000-c3e7128354f6569b7337
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.61
57.0335 C3H5O+ 1 57.0335 -0.37
62.0151 C5H2+ 1 62.0151 0.46
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.28
67.0542 C5H7+ 1 67.0542 0.35
67.9893 C3O2+ 1 67.9893 0.14
69.0335 C4H5O+ 1 69.0335 0.27
69.0698 C5H9+ 1 69.0699 -0.97
75.0228 C6H3+ 1 75.0229 -1.69
76.0307 C6H4+ 1 76.0308 -0.94
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
80.0621 C6H8+ 1 80.0621 0.23
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.16
82.0413 C5H6O+ 1 82.0413 -0.32
83.0491 C5H7O+ 1 83.0491 -0.14
89.0386 C7H5+ 1 89.0386 -0.3
90.0463 C7H6+ 1 90.0464 -0.68
91.0543 C7H7+ 1 91.0542 0.59
92.0621 C7H8+ 1 92.0621 0.63
93.07 C7H9+ 1 93.0699 0.89
94.0414 C6H6O+ 1 94.0413 1
95.0492 C6H7O+ 1 95.0491 0.51
97.0649 C6H9O+ 1 97.0648 0.6
102.0465 C8H6+ 1 102.0464 0.77
103.0543 C8H7+ 1 103.0542 0.32
104.0621 C8H8+ 1 104.0621 0.75
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
108.0569 C7H8O+ 1 108.057 -0.71
109.0649 C7H9O+ 1 109.0648 0.9
115.0543 C9H7+ 1 115.0542 0.55
116.0621 C9H8+ 1 116.0621 0.24
117.0699 C9H9+ 1 117.0699 0.37
118.0418 C8H6O+ 1 118.0413 4.1
119.0492 C8H7O+ 1 119.0491 0.49
119.0605 C7H7N2+ 1 119.0604 1.39
119.0856 C9H11+ 1 119.0855 0.95
120.0571 C8H8O+ 1 120.057 0.7
121.0648 C8H9O+ 1 121.0648 0.24
126.0464 C10H6+ 1 126.0464 -0.41
127.0543 C10H7+ 1 127.0542 0.5
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.18
130.0776 C10H10+ 1 130.0777 -0.47
131.0492 C9H7O+ 1 131.0491 0.75
131.0855 C10H11+ 1 131.0855 0.02
132.057 C9H8O+ 1 132.057 0.1
133.0649 C9H9O+ 1 133.0648 0.44
139.0542 C11H7+ 1 139.0542 -0.05
140.0623 C11H8+ 1 140.0621 1.92
141.0699 C11H9+ 1 141.0699 0.09
142.0779 C11H10+ 1 142.0777 1.18
143.0857 C11H11+ 1 143.0855 1
144.0568 C10H8O+ 1 144.057 -1.43
145.0649 C10H9O+ 1 145.0648 0.47
146.0726 C10H10O+ 1 146.0726 -0.25
147.0805 C10H11O+ 1 147.0804 0.53
148.0882 C10H12O+ 1 148.0883 -0.31
150.0466 C12H6+ 1 150.0464 1.12
151.0549 C12H7+ 1 151.0542 4.46
152.0621 C12H8+ 1 152.0621 0.45
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 -0.01
155.0604 C10H7N2+ 1 155.0604 0.16
155.0856 C12H11+ 1 155.0855 0.41
157.0649 C11H9O+ 1 157.0648 0.76
158.0729 C11H10O+ 1 158.0726 1.73
159.0807 C11H11O+ 1 159.0804 1.75
163.0543 C13H7+ 1 163.0542 0.51
164.0617 C13H8+ 1 164.0621 -2.08
165.07 C13H9+ 1 165.0699 0.57
166.0777 C13H10+ 1 166.0777 -0.25
167.0855 C13H11+ 1 167.0855 0.08
168.0571 C12H8O+ 1 168.057 0.91
168.0928 C13H12+ 1 168.0934 -2.99
169.0648 C12H9O+ 1 169.0648 0.11
171.0805 C12H11O+ 1 171.0804 0.17
176.0621 C14H8+ 1 176.0621 0.33
177.0698 C14H9+ 1 177.0699 -0.26
178.0778 C14H10+ 1 178.0777 0.44
179.0605 C12H7N2+ 1 179.0604 0.48
179.0857 C14H11+ 1 179.0855 0.8
181.0648 C13H9O+ 1 181.0648 -0.17
181.1011 C14H13+ 1 181.1012 -0.65
184.0876 C13H12O+ 1 184.0883 -3.51
189.07 C15H9+ 1 189.0699 0.81
190.0777 C15H10+ 1 190.0777 0.2
191.0857 C15H11+ 1 191.0855 0.91
192.0932 C15H12+ 1 192.0934 -0.74
196.0519 C13H8O2+ 1 196.0519 0.3
200.062 C16H8+ 1 200.0621 -0.21
201.0701 C16H9+ 1 201.0699 0.91
202.0777 C16H10+ 1 202.0777 0.19
203.0856 C16H11+ 1 203.0855 0.51
205.0652 C15H9O+ 1 205.0648 1.94
215.0858 C17H11+ 1 215.0855 1.41
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
50.0151 2230717 78
51.023 2400917.2 84
53.0022 966362.1 34
53.0386 5840502 206
53.9975 214513.1 7
55.0179 2831117.8 100
55.0543 2894650 102
57.0335 293592.7 10
62.0151 35184.2 1
63.0229 680909.2 24
65.0386 11537516 407
66.0464 561141.6 19
67.0542 3095974 109
67.9893 89646.1 3
69.0335 320694.6 11
69.0698 253459.7 8
75.0228 182755.8 6
76.0307 33830.2 1
77.0386 6344269.5 224
78.0464 2846655.2 100
79.0542 11419348 403
80.0621 156551.9 5
81.0335 1192490.5 42
81.0699 1170974 41
82.0413 191075.4 6
83.0491 1826905.9 64
89.0386 1033298.1 36
90.0463 87869.8 3
91.0543 28262922 999
92.0621 317842.3 11
93.07 791915.5 27
94.0414 849050.2 30
95.0492 16386425 579
97.0649 675141.9 23
102.0465 1267217.9 44
103.0543 4931788.5 174
104.0621 943936.2 33
105.0448 8962408 316
105.0699 5594444.5 197
107.0492 2166136.8 76
108.0569 63189.6 2
109.0649 329823 11
115.0543 16951072 599
116.0621 1537588.5 54
117.0699 2524808.8 89
118.0418 39128.1 1
119.0492 372124.4 13
119.0605 79953.3 2
119.0856 547590.7 19
120.0571 75046.4 2
121.0648 568897.7 20
126.0464 353900.5 12
127.0543 1195059 42
128.0621 12578243 444
129.0699 4448262.5 157
130.0776 503585.3 17
131.0492 1297545.5 45
131.0855 302978.9 10
132.057 539704.9 19
133.0649 1396749.8 49
139.0542 555099.8 19
140.0623 51033.7 1
141.0699 4732597.5 167
142.0779 536322.8 18
143.0857 231399.3 8
144.0568 346495 12
145.0649 1419947 50
146.0726 70400.1 2
147.0805 2763813 97
148.0882 254563.6 8
150.0466 140908 4
151.0549 78516.8 2
152.0621 4418760.5 156
153.0699 2982343.2 105
154.0777 506050.2 17
155.0604 2150550.2 76
155.0856 579264.1 20
157.0649 243733.9 8
158.0729 46219 1
159.0807 56435.2 1
163.0543 170560.4 6
164.0617 229956.9 8
165.07 5608239.5 198
166.0777 537227.7 18
167.0855 648961.9 22
168.0571 249853.3 8
168.0928 54422.7 1
169.0648 586997.6 20
171.0805 41797.5 1
176.0621 430150.6 15
177.0698 403654.3 14
178.0778 2534946.2 89
179.0605 159714.8 5
179.0857 526305.4 18
181.0648 309042.6 10
181.1011 77006.6 2
184.0876 35441.4 1
189.07 1459274.2 51
190.0777 440489.4 15
191.0857 604366.4 21
192.0932 63401.7 2
196.0519 45332 1
200.062 48605.1 1
201.0701 46318.1 1
202.0777 626860.6 22
203.0856 210489.5 7
205.0652 45464.1 1
215.0858 232451.3 8
//
