ACCESSION: MSBNK-NaToxAq-NA000015
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-0abd-3900000000-2e3ec2b7f5cb1cc923f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.28
69.0332 C4H5O+ 1 69.0335 -4.03
69.0697 C5H9+ 1 69.0699 -3.27
71.049 C4H7O+ 1 71.0491 -1.99
77.0384 C6H5+ 1 77.0386 -2.04
79.0541 C6H7+ 1 79.0542 -1.93
81.0334 C5H5O+ 1 81.0335 -1.07
81.0698 C6H9+ 1 81.0699 -1.55
83.049 C5H7O+ 1 83.0491 -1.64
91.0541 C7H7+ 1 91.0542 -1.01
93.0698 C7H9+ 1 93.0699 -0.9
95.0491 C6H7O+ 1 95.0491 -0.55
95.0854 C7H11+ 1 95.0855 -0.88
97.0647 C6H9O+ 1 97.0648 -0.7
103.0541 C8H7+ 1 103.0542 -1.38
105.0698 C8H9+ 1 105.0699 -0.76
107.0491 C7H7O+ 1 107.0491 -0.67
107.0854 C8H11+ 1 107.0855 -1.1
109.0647 C7H9O+ 1 109.0648 -0.73
111.0799 C7H11O+ 1 111.0804 -4.71
115.0541 C9H7+ 1 115.0542 -0.96
116.062 C9H8+ 1 116.0621 -0.63
117.0698 C9H9+ 1 117.0699 -0.9
119.0854 C9H11+ 1 119.0855 -1.22
121.0647 C8H9O+ 1 121.0648 -1.08
121.101 C9H13+ 1 121.1012 -1.15
122.0682 C3H10N2O3+ 1 122.0686 -2.94
123.0803 C8H11O+ 1 123.0804 -1.07
128.0619 C10H8+ 1 128.0621 -1.05
129.0697 C10H9+ 1 129.0699 -1.64
130.0775 C10H10+ 1 130.0777 -1.64
131.0853 C10H11+ 1 131.0855 -1.51
132.0567 C9H8O+ 1 132.057 -2.13
133.0646 C9H9O+ 1 133.0648 -1.21
133.101 C10H13+ 1 133.1012 -1.16
134.0725 C9H10O+ 1 134.0726 -1.09
135.0803 C9H11O+ 1 135.0804 -1.2
135.1167 C10H15+ 1 135.1168 -0.7
141.0698 C11H9+ 1 141.0699 -0.82
142.0776 C11H10+ 1 142.0777 -0.72
143.0853 C11H11+ 1 143.0855 -1.47
144.0567 C10H8O+ 1 144.057 -1.73
144.0931 C11H12+ 1 144.0934 -1.9
145.0646 C10H9O+ 1 145.0648 -1.42
145.101 C11H13+ 1 145.1012 -1.37
146.0721 C10H10O+ 1 146.0726 -3.3
147.0802 C10H11O+ 1 147.0804 -1.63
148.088 C10H12O+ 1 148.0883 -1.53
149.0958 C10H13O+ 1 149.0961 -2.26
153.0697 C12H9+ 1 153.0699 -0.84
154.0776 C12H10+ 1 154.0777 -0.96
155.0602 C10H7N2+ 1 155.0604 -1.42
155.0853 C12H11+ 1 155.0855 -1.36
156.0931 C12H12+ 1 156.0934 -1.66
157.0642 C11H9O+ 1 157.0648 -3.84
157.1009 C12H13+ 1 157.1012 -1.85
158.0723 C11H10O+ 1 158.0726 -1.89
159.0802 C11H11O+ 1 159.0804 -1.51
159.1169 C12H15+ 1 159.1168 0.26
161.0959 C11H13O+ 1 161.0961 -1.05
163.1115 C11H15O+ 1 163.1117 -1.63
164.1148 C6H16N2O3+ 1 164.1155 -4.45
165.0696 C13H9+ 1 165.0699 -1.88
166.077 C13H10+ 1 166.0777 -4.44
167.0852 C13H11+ 1 167.0855 -1.68
168.093 C13H12+ 1 168.0934 -2.04
169.0646 C12H9O+ 1 169.0648 -0.89
169.1009 C13H13+ 1 169.1012 -1.93
170.1088 C13H14+ 1 170.109 -1.2
171.0802 C12H11O+ 1 171.0804 -1.24
171.1165 C13H15+ 1 171.1168 -2
172.0879 C12H12O+ 1 172.0883 -2.38
173.0955 C12H13O+ 1 173.0961 -3.25
174.1035 C12H14O+ 1 174.1039 -2.18
175.111 C12H15O+ 1 175.1117 -4.43
179.0853 C14H11+ 1 179.0855 -1.5
180.0931 C14H12+ 1 180.0934 -1.6
181.1009 C14H13+ 1 181.1012 -1.7
182.1088 C14H14+ 1 182.109 -1.11
183.08 C13H11O+ 1 183.0804 -2.41
183.1165 C14H15+ 1 183.1168 -1.96
184.0883 C13H12O+ 1 184.0883 0.17
185.0957 C13H13O+ 1 185.0961 -1.91
185.1323 C14H17+ 1 185.1325 -1.13
187.1117 C13H15O+ 1 187.1117 -0.27
189.1268 C13H17O+ 1 189.1274 -3.36
191.0854 C15H11+ 1 191.0855 -0.51
192.0925 C15H12+ 1 192.0934 -4.57
193.1009 C15H13+ 1 193.1012 -1.3
194.109 C15H14+ 1 194.109 -0.19
195.0802 C14H11O+ 1 195.0804 -1.24
195.1164 C15H15+ 1 195.1168 -1.99
196.1241 C15H16+ 1 196.1247 -2.84
197.0956 C14H13O+ 1 197.0961 -2.32
197.1321 C15H17+ 1 197.1325 -1.66
199.1113 C14H15O+ 1 199.1117 -2.07
199.1477 C15H19+ 1 199.1481 -2.27
206.1086 C16H14+ 1 206.109 -2.04
207.1172 C16H15+ 1 207.1168 1.59
209.0956 C15H13O+ 1 209.0961 -2.22
209.1318 C16H17+ 1 209.1325 -3.06
211.1112 C15H15O+ 1 211.1117 -2.39
217.1012 C17H13+ 1 217.1012 -0.01
225.1269 C16H17O+ 1 225.1274 -2.26
226.1349 C16H18O+ 1 226.1352 -1.23
227.1433 C16H19O+ 1 227.143 0.93
240.1513 C17H20O+ 1 240.1509 1.74
241.1578 C17H21O+ 1 241.1587 -3.52
243.1374 C16H19O2+ 1 243.138 -2.26
258.1609 C17H22O2+ 1 258.1614 -2.15
269.1525 C18H21O2+ 1 269.1536 -4.28
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
67.0539 45020.5 171
69.0332 12225.5 46
69.0697 25087.2 95
71.049 5320.7 20
77.0384 20465.9 77
79.0541 108607.5 413
81.0334 5346.8 20
81.0698 86636.9 329
83.049 81933 311
91.0541 164731.1 627
93.0698 194983.5 742
95.0491 19574.3 74
95.0854 40630 154
97.0647 121876.9 464
103.0541 13546.5 51
105.0698 262347.1 999
107.0491 43675.9 166
107.0854 112905.7 429
109.0647 24174.2 92
111.0799 2640.8 10
115.0541 23074 87
116.062 14212.6 54
117.0698 78455.1 298
119.0854 109951.5 418
121.0647 204842.7 780
121.101 28919.8 110
122.0682 3659.4 13
123.0803 30456.8 115
128.0619 37830 144
129.0697 49761.1 189
130.0775 42791.5 162
131.0853 64745.7 246
132.0567 6035 22
133.0646 28650.3 109
133.101 26141.2 99
134.0725 4556.6 17
135.0803 20033 76
135.1167 9755 37
141.0698 22718.9 86
142.0776 30204 115
143.0853 62519.7 238
144.0567 7113.8 27
144.0931 6831.7 26
145.0646 15641.4 59
145.101 83532.1 318
146.0721 8999.3 34
147.0802 47385.5 180
148.088 143132.6 545
149.0958 3746.8 14
153.0697 11930.4 45
154.0776 9410.9 35
155.0602 7001.6 26
155.0853 32643.4 124
156.0931 10543.3 40
157.0642 6297.9 23
157.1009 22216.4 84
158.0723 6634.7 25
159.0802 19588.1 74
159.1169 11367.9 43
161.0959 22238.9 84
163.1115 138620.9 527
164.1148 3603.3 13
165.0696 17286.7 65
166.077 10833.2 41
167.0852 21555.1 82
168.093 11966.9 45
169.0646 2957 11
169.1009 26100.8 99
170.1088 5565.4 21
171.0802 10641.5 40
171.1165 12860 48
172.0879 5917.8 22
173.0955 12802.4 48
174.1035 27359.6 104
175.111 3672.8 13
179.0853 18518 70
180.0931 8668.7 33
181.1009 22400.8 85
182.1088 10145.7 38
183.08 6234.1 23
183.1165 18082.5 68
184.0883 3223.6 12
185.0957 5574.7 21
185.1323 13065.8 49
187.1117 4329.1 16
189.1268 6317.6 24
191.0854 6611.4 25
192.0925 6382.3 24
193.1009 14466.5 55
194.109 7065.9 26
195.0802 3656.2 13
195.1164 11916.5 45
196.1241 2845.2 10
197.0956 6044.8 23
197.1321 8103 30
199.1113 7567.8 28
199.1477 6623.7 25
206.1086 5845.7 22
207.1172 4471.7 17
209.0956 7137.6 27
209.1318 7032.7 26
211.1112 7189.8 27
217.1012 4298 16
225.1269 16055.6 61
226.1349 11596.1 44
227.1433 10477 39
240.1513 4233.7 16
241.1578 9943 37
243.1374 45601 173
258.1609 13148.3 50
269.1525 9270.4 35
//
