ACCESSION: MSBNK-NaToxAq-NA000011
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
CH$NAME: Cortisone
CH$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$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.572 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2009
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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-08mj-2910000000-7e9ba045ff9a0c9ac3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.83
69.0332 C4H5O+ 1 69.0335 -3.81
69.0696 C5H9+ 1 69.0699 -3.6
71.049 C4H7O+ 1 71.0491 -2.21
77.0384 C6H5+ 1 77.0386 -2.04
79.0541 C6H7+ 1 79.0542 -1.64
81.0334 C5H5O+ 1 81.0335 -0.6
81.0698 C6H9+ 1 81.0699 -1.45
83.049 C5H7O+ 1 83.0491 -1.55
91.0542 C7H7+ 1 91.0542 -0.51
93.0698 C7H9+ 1 93.0699 -0.49
94.0733 C2H10N2O2+ 1 94.0737 -3.5
95.0491 C6H7O+ 1 95.0491 -0.55
95.0855 C7H11+ 1 95.0855 -0.8
97.0648 C6H9O+ 1 97.0648 -0.38
105.0698 C8H9+ 1 105.0699 -0.47
107.0491 C7H7O+ 1 107.0491 -0.02
107.0855 C8H11+ 1 107.0855 -0.68
108.0889 C3H12N2O2+ 1 108.0893 -4.25
109.0646 C7H9O+ 1 109.0648 -1.36
109.1012 C8H13+ 1 109.1012 0.1
111.0803 C7H11O+ 1 111.0804 -1.14
115.0542 C9H7+ 1 115.0542 0.04
117.0698 C9H9+ 1 117.0699 -0.64
119.0854 C9H11+ 1 119.0855 -0.9
121.0647 C8H9O+ 1 121.0648 -0.82
121.1011 C9H13+ 1 121.1012 -0.96
122.0681 C3H10N2O3+ 1 122.0686 -4.13
123.0803 C8H11O+ 1 123.0804 -1.45
128.0621 C10H8+ 1 128.0621 0.62
129.0697 C10H9+ 1 129.0699 -1.29
130.0776 C10H10+ 1 130.0777 -0.46
131.0854 C10H11+ 1 131.0855 -1.28
132.0892 C5H12N2O2+ 1 132.0893 -0.97
133.0647 C9H9O+ 1 133.0648 -0.75
133.1011 C10H13+ 1 133.1012 -0.81
134.0723 C9H10O+ 1 134.0726 -2.34
135.0803 C9H11O+ 1 135.0804 -0.97
135.1167 C10H15+ 1 135.1168 -1.03
137.0957 C9H13O+ 1 137.0961 -2.86
139.0752 C8H11O2+ 1 139.0754 -1.34
141.0696 C11H9+ 1 141.0699 -2.23
142.0775 C11H10+ 1 142.0777 -1.47
143.0853 C11H11+ 1 143.0855 -1.26
145.0647 C10H9O+ 1 145.0648 -0.36
145.101 C11H13+ 1 145.1012 -1.27
146.0719 C10H10O+ 1 146.0726 -4.66
146.1044 C6H14N2O2+ 1 146.105 -3.92
147.0802 C10H11O+ 1 147.0804 -1.42
147.1167 C11H15+ 1 147.1168 -1.07
148.0881 C10H12O+ 1 148.0883 -1.33
149.0957 C10H13O+ 1 149.0961 -2.36
153.0696 C12H9+ 1 153.0699 -1.94
154.0774 C12H10+ 1 154.0777 -2.24
155.0854 C12H11+ 1 155.0855 -1.06
156.0928 C12H12+ 1 156.0934 -3.71
157.0648 C11H9O+ 1 157.0648 -0.24
157.101 C12H13+ 1 157.1012 -0.98
158.0725 C11H10O+ 1 158.0726 -1.03
159.0802 C11H11O+ 1 159.0804 -1.61
159.1166 C12H15+ 1 159.1168 -1.37
160.0887 C11H12O+ 1 160.0883 2.49
161.0959 C11H13O+ 1 161.0961 -1.05
163.1115 C11H15O+ 1 163.1117 -1.53
164.1149 C6H16N2O3+ 1 164.1155 -3.89
165.0697 C13H9+ 1 165.0699 -1.23
167.0855 C13H11+ 1 167.0855 -0.31
168.0932 C13H12+ 1 168.0934 -0.76
169.1008 C13H13+ 1 169.1012 -2.29
170.1083 C13H14+ 1 170.109 -4.25
171.0802 C12H11O+ 1 171.0804 -1.68
171.1165 C13H15+ 1 171.1168 -1.82
172.0874 C12H12O+ 1 172.0883 -4.77
173.0957 C12H13O+ 1 173.0961 -2.54
174.1036 C12H14O+ 1 174.1039 -2
175.1113 C12H15O+ 1 175.1117 -2.42
179.0852 C14H11+ 1 179.0855 -2.1
180.093 C14H12+ 1 180.0934 -1.69
181.1009 C14H13+ 1 181.1012 -1.28
182.1087 C14H14+ 1 182.109 -1.61
183.0803 C13H11O+ 1 183.0804 -0.58
183.1165 C14H15+ 1 183.1168 -1.71
185.0958 C13H13O+ 1 185.0961 -1.58
185.1322 C14H17+ 1 185.1325 -1.46
187.1114 C13H15O+ 1 187.1117 -1.74
189.0905 C12H13O2+ 1 189.091 -2.83
189.1272 C13H17O+ 1 189.1274 -0.86
191.0861 C15H11+ 1 191.0855 2.76
192.0929 C15H12+ 1 192.0934 -2.18
193.1009 C15H13+ 1 193.1012 -1.22
194.109 C15H14+ 1 194.109 -0.11
195.0804 C14H11O+ 1 195.0804 -0.07
195.1163 C15H15+ 1 195.1168 -2.77
196.1253 C15H16+ 1 196.1247 3.54
197.0957 C14H13O+ 1 197.0961 -2.16
197.1322 C15H17+ 1 197.1325 -1.59
199.1113 C14H15O+ 1 199.1117 -2
199.1478 C15H19+ 1 199.1481 -1.89
201.0907 C13H13O2+ 1 201.091 -1.49
201.1268 C14H17O+ 1 201.1274 -3.12
203.1435 C14H19O+ 1 203.143 2.24
205.1011 C16H13+ 1 205.1012 -0.57
206.1083 C16H14+ 1 206.109 -3.37
207.1166 C16H15+ 1 207.1168 -1.28
209.0958 C15H13O+ 1 209.0961 -1.56
209.132 C16H17+ 1 209.1325 -2.19
211.1115 C15H15O+ 1 211.1117 -1.3
211.148 C16H19+ 1 211.1481 -0.69
213.1271 C15H17O+ 1 213.1274 -1.34
215.1432 C15H19O+ 1 215.143 0.89
217.1004 C17H13+ 1 217.1012 -3.81
221.1321 C17H17+ 1 221.1325 -1.53
223.1475 C17H19+ 1 223.1481 -2.88
224.1192 C16H16O+ 1 224.1196 -1.53
225.127 C16H17O+ 1 225.1274 -1.92
225.1637 C17H21+ 1 225.1638 -0.54
226.1351 C16H18O+ 1 226.1352 -0.62
227.1428 C16H19O+ 1 227.143 -1.02
229.1598 C16H21O+ 1 229.1587 4.92
231.116 C18H15+ 1 231.1168 -3.67
232.1251 C18H16+ 1 232.1247 2
235.148 C18H19+ 1 235.1481 -0.35
237.1272 C17H17O+ 1 237.1274 -0.69
237.1633 C18H21+ 1 237.1638 -2.14
239.1424 C17H19O+ 1 239.143 -2.66
240.1511 C17H20O+ 1 240.1509 0.91
241.1583 C17H21O+ 1 241.1587 -1.49
242.1664 C17H22O+ 1 242.1665 -0.41
243.1373 C16H19O2+ 1 243.138 -2.7
249.1277 C18H17O+ 1 249.1274 1.19
251.143 C18H19O+ 1 251.143 -0.22
253.1588 C18H21O+ 1 253.1587 0.32
255.1736 C18H23O+ 1 255.1743 -2.97
256.1814 C18H24O+ 1 256.1822 -3.14
257.1535 C17H21O2+ 1 257.1536 -0.55
258.161 C17H22O2+ 1 258.1614 -1.67
265.1576 C19H21O+ 1 265.1587 -4.15
269.153 C18H21O2+ 1 269.1536 -2.12
284.1762 C19H24O2+ 1 284.1771 -3.13
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
67.054 36603.3 48
69.0332 20763 27
69.0696 34392.4 45
71.049 9059.7 11
77.0384 7937.4 10
79.0541 96071.8 126
81.0334 6264.4 8
81.0698 123399.6 162
83.049 98068.3 129
91.0542 96451.6 127
93.0698 285279.2 376
94.0733 8366.6 11
95.0491 22284.9 29
95.0855 77693.7 102
97.0648 190336.8 250
105.0698 336133.5 443
107.0491 41725.2 55
107.0855 242730.4 319
108.0889 10737.2 14
109.0646 46521.7 61
109.1012 13711.3 18
111.0803 8014.4 10
115.0542 8415.8 11
117.0698 73368.7 96
119.0854 181240.6 238
121.0647 383579.2 505
121.1011 98606.6 129
122.0681 12633.1 16
123.0803 82989.2 109
128.0621 12746.4 16
129.0697 43759.3 57
130.0776 24228.9 31
131.0854 97489.6 128
132.0892 5014.6 6
133.0647 33733.8 44
133.1011 74222.2 97
134.0723 3515.4 4
135.0803 75057.5 98
135.1167 57468.5 75
137.0957 8747.2 11
139.0752 11203.1 14
141.0696 14292.7 18
142.0775 16473.6 21
143.0853 96251.7 126
145.0647 24335 32
145.101 236675.9 312
146.0719 6734.9 8
146.1044 12192.7 16
147.0802 86770.1 114
147.1167 20440.2 26
148.0881 104878.8 138
149.0957 30868.6 40
153.0696 8538.5 11
154.0774 5359.9 7
155.0854 48590.8 64
156.0928 8746.6 11
157.0648 12094.5 15
157.101 62204.6 82
158.0725 10316 13
159.0802 53188.4 70
159.1166 39231.6 51
160.0887 3671.7 4
161.0959 72026 94
163.1115 757792.2 999
164.1149 37359.5 49
165.0697 10245.7 13
167.0855 20056.9 26
168.0932 13479.7 17
169.1008 47181.5 62
170.1083 4865.7 6
171.0802 29749.6 39
171.1165 41053.3 54
172.0874 3415.3 4
173.0957 39730.6 52
174.1036 18483.7 24
175.1113 24658 32
179.0852 12868.2 16
180.093 8586 11
181.1009 36530.1 48
182.1087 14209.1 18
183.0803 9546.8 12
183.1165 50174.9 66
185.0958 26711.6 35
185.1322 26935 35
187.1114 16652.8 21
189.0905 8785.5 11
189.1272 25677.9 33
191.0861 5182.3 6
192.0929 7646.8 10
193.1009 15183.2 20
194.109 13326.7 17
195.0804 5055.6 6
195.1163 37057.2 48
196.1253 6073.2 8
197.0957 15160.2 19
197.1322 34554.9 45
199.1113 23623.4 31
199.1478 17532.2 23
201.0907 4642 6
201.1268 13407.3 17
203.1435 5517.3 7
205.1011 6113.4 8
206.1083 12489.8 16
207.1166 21191.2 27
209.0958 8567.6 11
209.132 19548.7 25
211.1115 15663 20
211.148 12698.3 16
213.1271 12780.1 16
215.1432 6832.1 9
217.1004 6108.4 8
221.1321 16375.1 21
223.1475 9914.8 13
224.1192 6255.1 8
225.127 23864.7 31
225.1637 7535.8 9
226.1351 15969.3 21
227.1428 26549.6 35
229.1598 3581.7 4
231.116 4742.4 6
232.1251 4998.7 6
235.148 3631.3 4
237.1272 8130.8 10
237.1633 7192.7 9
239.1424 16423.4 21
240.1511 10336 13
241.1583 52009.1 68
242.1664 23842.6 31
243.1373 36118.7 47
249.1277 5537.4 7
251.143 10421.8 13
253.1588 8734.4 11
255.1736 13260.6 17
256.1814 15846 20
257.1535 7670.5 10
258.161 86046.2 113
265.1576 6430.7 8
269.153 40196.1 52
284.1762 17008.4 22
//
