ACCESSION: MSBNK-NaToxAq-NA000016
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 100%; 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 100 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.587 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2013
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: splash10-052g-4900000000-ecac5877c90505a58df2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.99
67.054 C5H7+ 1 67.0542 -3.46
69.0333 C4H5O+ 1 69.0335 -2.47
69.0696 C5H9+ 1 69.0699 -3.47
77.0384 C6H5+ 1 77.0386 -1.85
79.0541 C6H7+ 1 79.0542 -1.26
81.0335 C5H5O+ 1 81.0335 0.14
81.0698 C6H9+ 1 81.0699 -1.19
83.049 C5H7O+ 1 83.0491 -1.11
91.0542 C7H7+ 1 91.0542 -0.31
93.0699 C7H9+ 1 93.0699 -0.14
94.0415 C6H6O+ 1 94.0413 1.53
95.0491 C6H7O+ 1 95.0491 -0.31
95.0856 C7H11+ 1 95.0855 0.33
97.0648 C6H9O+ 1 97.0648 -0.17
103.0542 C8H7+ 1 103.0542 -0.23
104.0621 C8H8+ 1 104.0621 0.65
105.0447 C6H5N2+ 1 105.0447 0.11
105.0698 C8H9+ 1 105.0699 -0.31
106.0732 C3H10N2O2+ 1 106.0737 -4.33
107.0491 C7H7O+ 1 107.0491 -0.03
107.0855 C8H11+ 1 107.0855 -0.4
108.0566 C7H8O+ 1 108.057 -2.94
109.0647 C7H9O+ 1 109.0648 -1.18
115.0541 C9H7+ 1 115.0542 -0.75
116.0621 C9H8+ 1 116.0621 0.35
117.0698 C9H9+ 1 117.0699 -0.65
119.0604 C7H7N2+ 1 119.0604 -0.06
119.0855 C9H11+ 1 119.0855 -0.49
120.057 C8H8O+ 1 120.057 0.32
121.0647 C8H9O+ 1 121.0648 -0.71
121.1011 C9H13+ 1 121.1012 -0.78
123.0804 C8H11O+ 1 123.0804 -0.21
128.062 C10H8+ 1 128.0621 -0.51
129.0698 C10H9+ 1 129.0699 -0.88
130.0775 C10H10+ 1 130.0777 -1.24
131.0488 C9H7O+ 1 131.0491 -2.81
131.0854 C10H11+ 1 131.0855 -1.25
132.0569 C9H8O+ 1 132.057 -0.84
133.0646 C9H9O+ 1 133.0648 -1.08
133.101 C10H13+ 1 133.1012 -1.15
134.072 C9H10O+ 1 134.0726 -4.84
135.0802 C9H11O+ 1 135.0804 -1.44
135.1164 C10H15+ 1 135.1168 -2.86
141.0698 C11H9+ 1 141.0699 -0.35
142.0776 C11H10+ 1 142.0777 -1
143.0854 C11H11+ 1 143.0855 -1.21
144.0568 C10H8O+ 1 144.057 -0.82
145.0647 C10H9O+ 1 145.0648 -0.5
145.101 C11H13+ 1 145.1012 -1.3
146.0724 C10H10O+ 1 146.0726 -1.34
147.0802 C10H11O+ 1 147.0804 -1.44
148.0881 C10H12O+ 1 148.0883 -1.24
152.0617 C12H8+ 1 152.0621 -2.37
153.0697 C12H9+ 1 153.0699 -1.05
154.0775 C12H10+ 1 154.0777 -1.53
155.06 C10H7N2+ 1 155.0604 -2.46
155.0854 C12H11+ 1 155.0855 -1.02
156.093 C12H12+ 1 156.0934 -2.38
157.0648 C11H9O+ 1 157.0648 0.03
157.101 C12H13+ 1 157.1012 -1.19
158.0722 C11H10O+ 1 158.0726 -2.76
159.0803 C11H11O+ 1 159.0804 -1.1
159.1165 C12H15+ 1 159.1168 -2.12
161.0961 C11H13O+ 1 161.0961 -0.23
163.1116 C11H15O+ 1 163.1117 -0.88
165.0697 C13H9+ 1 165.0699 -0.86
166.0775 C13H10+ 1 166.0777 -1.42
167.0854 C13H11+ 1 167.0855 -0.68
168.0931 C13H12+ 1 168.0934 -1.78
169.0649 C12H9O+ 1 169.0648 0.8
169.101 C13H13+ 1 169.1012 -1.14
170.1084 C13H14+ 1 170.109 -3.3
171.0802 C12H11O+ 1 171.0804 -1.19
171.1168 C13H15+ 1 171.1168 -0.34
173.0956 C12H13O+ 1 173.0961 -2.6
174.1035 C12H14O+ 1 174.1039 -2.15
178.0775 C14H10+ 1 178.0777 -1.09
179.0851 C14H11+ 1 179.0855 -2.54
180.0933 C14H12+ 1 180.0934 -0.07
181.1011 C14H13+ 1 181.1012 -0.57
182.0719 C13H10O+ 1 182.0726 -4.13
182.1087 C14H14+ 1 182.109 -1.66
183.0807 C13H11O+ 1 183.0804 1.31
183.1164 C14H15+ 1 183.1168 -2.4
185.0958 C13H13O+ 1 185.0961 -1.51
185.1321 C14H17+ 1 185.1325 -1.88
187.1117 C13H15O+ 1 187.1117 -0.26
190.0784 C15H10+ 1 190.0777 3.73
191.0853 C15H11+ 1 191.0855 -1.24
192.093 C15H12+ 1 192.0934 -1.77
193.1009 C15H13+ 1 193.1012 -1.43
195.0798 C14H11O+ 1 195.0804 -3.07
195.1161 C15H15+ 1 195.1168 -3.9
197.1326 C15H17+ 1 197.1325 0.43
199.1115 C14H15O+ 1 199.1117 -1.42
202.0778 C16H10+ 1 202.0777 0.31
203.0853 C16H11+ 1 203.0855 -0.88
207.1167 C16H15+ 1 207.1168 -0.75
209.0956 C15H13O+ 1 209.0961 -2.52
223.1481 C17H19+ 1 223.1481 0.04
225.1276 C16H17O+ 1 225.1274 0.71
227.1432 C16H19O+ 1 227.143 0.87
241.1591 C17H21O+ 1 241.1587 1.76
243.1375 C16H19O2+ 1 243.138 -1.78
251.1424 C18H19O+ 1 251.143 -2.47
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
65.0384 6980 20
67.054 67533.2 194
69.0333 12594 36
69.0696 33939.9 97
77.0384 55210.2 158
79.0541 185980.2 535
81.0335 8399.7 24
81.0698 115913 333
83.049 105611.6 303
91.0542 317304.7 913
93.0699 234268 674
94.0415 4908.9 14
95.0491 33011.7 95
95.0856 46990.6 135
97.0648 162718.6 468
103.0542 36677.7 105
104.0621 11581.1 33
105.0447 61214.2 176
105.0698 347139.8 999
106.0732 6369 18
107.0491 59806.8 172
107.0855 117277.2 337
108.0566 6820.6 19
109.0647 32245.8 92
115.0541 55655.1 160
116.0621 20095.1 57
117.0698 102607.3 295
119.0604 12273.7 35
119.0855 116630.1 335
120.057 4197.2 12
121.0647 231729.6 666
121.1011 20398 58
123.0804 28901.1 83
128.062 72469.5 208
129.0698 83925.5 241
130.0775 61394 176
131.0488 6900.2 19
131.0854 58207.2 167
132.0569 12383.4 35
133.0646 51692.4 148
133.101 23714.6 68
134.072 7109.6 20
135.0802 23280.1 66
135.1164 4625.6 13
141.0698 41535 119
142.0776 45489.6 130
143.0854 64593.2 185
144.0568 8926.3 25
145.0647 21324 61
145.101 62621.4 180
146.0724 14646.6 42
147.0802 75905.5 218
148.0881 188864.5 543
152.0617 6929.2 19
153.0697 21404.3 61
154.0775 23559.3 67
155.06 16460.4 47
155.0854 50178.2 144
156.093 17201.4 49
157.0648 10366.9 29
157.101 24400.2 70
158.0722 9618.7 27
159.0803 19925 57
159.1165 8386.5 24
161.0961 17090.1 49
163.1116 68777.8 197
165.0697 37976.2 109
166.0775 17909.9 51
167.0854 39097.1 112
168.0931 16947.4 48
169.0649 6664.4 19
169.101 25162.6 72
170.1084 5918 17
171.0802 13380.8 38
171.1168 13150.7 37
173.0956 15615.5 44
174.1035 28242.9 81
178.0775 17157.4 49
179.0851 27168.5 78
180.0933 10304.5 29
181.1011 27268.5 78
182.0719 3263.4 9
182.1087 5875.6 16
183.0807 5029 14
183.1164 9203.9 26
185.0958 6394.1 18
185.1321 10533.7 30
187.1117 6095.9 17
190.0784 5093 14
191.0853 14847.1 42
192.093 10119.1 29
193.1009 11208.2 32
195.0798 5106.7 14
195.1161 9650.8 27
197.1326 6120.1 17
199.1115 7718.5 22
202.0778 4385.4 12
203.0853 3752.9 10
207.1167 9133.5 26
209.0956 5313.4 15
223.1481 3455.6 9
225.1276 18047.6 51
227.1432 7067.3 20
241.1591 5997.3 17
243.1375 42978.2 123
251.1424 4116.5 11
//
