ACCESSION: MSBNK-NaToxAq-NA000013
RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-0c04-2900000000-32495696ae8b962a9467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.48
69.0333 C4H5O+ 1 69.0335 -3.26
69.0697 C5H9+ 1 69.0699 -3.27
71.0489 C4H7O+ 1 71.0491 -3.6
77.0384 C6H5+ 1 77.0386 -1.74
79.0541 C6H7+ 1 79.0542 -1.45
81.0334 C5H5O+ 1 81.0335 -1.44
81.0698 C6H9+ 1 81.0699 -1.08
83.049 C5H7O+ 1 83.0491 -1.27
91.0542 C7H7+ 1 91.0542 -0.51
93.0699 C7H9+ 1 93.0699 -0.24
94.0734 C2H10N2O2+ 1 94.0737 -3.18
95.0491 C6H7O+ 1 95.0491 -0.71
95.0855 C7H11+ 1 95.0855 -0.07
97.0648 C6H9O+ 1 97.0648 -0.15
103.0542 C8H7+ 1 103.0542 -0.12
105.0699 C8H9+ 1 105.0699 -0.25
107.0491 C7H7O+ 1 107.0491 -0.17
107.0855 C8H11+ 1 107.0855 -0.39
108.0891 C3H12N2O2+ 1 108.0893 -1.92
109.0647 C7H9O+ 1 109.0648 -0.52
109.1014 C8H13+ 1 109.1012 1.92
111.0806 C7H11O+ 1 111.0804 1.06
115.0543 C9H7+ 1 115.0542 0.37
116.0618 C9H8+ 1 116.0621 -2.08
117.0698 C9H9+ 1 117.0699 -0.38
119.0855 C9H11+ 1 119.0855 -0.45
121.0647 C8H9O+ 1 121.0648 -0.64
121.1011 C9H13+ 1 121.1012 -0.58
123.0803 C8H11O+ 1 123.0804 -1.14
128.0619 C10H8+ 1 128.0621 -1.53
129.0698 C10H9+ 1 129.0699 -0.69
130.0776 C10H10+ 1 130.0777 -0.81
131.0854 C10H11+ 1 131.0855 -1.05
132.057 C9H8O+ 1 132.057 0.29
132.0896 C5H12N2O2+ 1 132.0893 1.69
133.0647 C9H9O+ 1 133.0648 -0.52
133.1011 C10H13+ 1 133.1012 -0.93
135.0803 C9H11O+ 1 135.0804 -0.97
135.1167 C10H15+ 1 135.1168 -1.26
137.096 C9H13O+ 1 137.0961 -0.75
139.0751 C8H11O2+ 1 139.0754 -1.67
141.0698 C11H9+ 1 141.0699 -0.82
142.0776 C11H10+ 1 142.0777 -0.72
143.0854 C11H11+ 1 143.0855 -0.83
144.0571 C10H8O+ 1 144.057 0.71
144.093 C11H12+ 1 144.0934 -2.53
145.0646 C10H9O+ 1 145.0648 -1
145.101 C11H13+ 1 145.1012 -0.95
146.0723 C10H10O+ 1 146.0726 -2.46
146.1047 C6H14N2O2+ 1 146.105 -2.14
147.0803 C10H11O+ 1 147.0804 -0.8
147.1167 C11H15+ 1 147.1168 -1.07
148.0881 C10H12O+ 1 148.0883 -1.12
149.0954 C10H13O+ 1 149.0961 -4.3
153.0696 C12H9+ 1 153.0699 -2.04
154.0774 C12H10+ 1 154.0777 -2.14
155.0605 C10H7N2+ 1 155.0604 0.65
155.0853 C12H11+ 1 155.0855 -1.46
156.093 C12H12+ 1 156.0934 -2.44
157.0646 C11H9O+ 1 157.0648 -1.31
157.101 C12H13+ 1 157.1012 -1.07
158.0724 C11H10O+ 1 158.0726 -1.51
159.0802 C11H11O+ 1 159.0804 -1.22
159.1168 C12H15+ 1 159.1168 -0.22
160.0876 C11H12O+ 1 160.0883 -4.37
161.096 C11H13O+ 1 161.0961 -0.86
163.1115 C11H15O+ 1 163.1117 -1.25
164.1149 C6H16N2O3+ 1 164.1155 -4.08
165.0698 C13H9+ 1 165.0699 -0.68
166.0778 C13H10+ 1 166.0777 0.89
167.0855 C13H11+ 1 167.0855 -0.31
168.0931 C13H12+ 1 168.0934 -1.58
169.0648 C12H9O+ 1 169.0648 -0.08
169.101 C13H13+ 1 169.1012 -1.21
170.1089 C13H14+ 1 170.109 -0.84
171.0802 C12H11O+ 1 171.0804 -1.41
171.1167 C13H15+ 1 171.1168 -0.84
173.0958 C12H13O+ 1 173.0961 -1.84
174.1037 C12H14O+ 1 174.1039 -1.39
175.1114 C12H15O+ 1 175.1117 -1.99
179.0854 C14H11+ 1 179.0855 -0.91
180.093 C14H12+ 1 180.0934 -1.69
181.1008 C14H13+ 1 181.1012 -1.95
182.1089 C14H14+ 1 182.109 -0.53
183.08 C13H11O+ 1 183.0804 -2.33
183.1166 C14H15+ 1 183.1168 -1.46
184.0881 C13H12O+ 1 184.0883 -1.16
185.096 C13H13O+ 1 185.0961 -0.42
185.1321 C14H17+ 1 185.1325 -1.95
187.1114 C13H15O+ 1 187.1117 -1.58
189.1272 C13H17O+ 1 189.1274 -1.19
191.0854 C15H11+ 1 191.0855 -0.91
192.0931 C15H12+ 1 192.0934 -1.23
193.101 C15H13+ 1 193.1012 -0.82
194.1088 C15H14+ 1 194.109 -1.21
195.0807 C14H11O+ 1 195.0804 1.34
195.1166 C15H15+ 1 195.1168 -0.97
196.1248 C15H16+ 1 196.1247 0.82
197.0962 C14H13O+ 1 197.0961 0.7
197.1322 C15H17+ 1 197.1325 -1.59
199.1112 C14H15O+ 1 199.1117 -2.53
199.1478 C15H19+ 1 199.1481 -1.81
201.1273 C14H17O+ 1 201.1274 -0.24
205.1002 C16H13+ 1 205.1012 -4.59
206.109 C16H14+ 1 206.109 0.11
207.1168 C16H15+ 1 207.1168 -0.25
209.0957 C15H13O+ 1 209.0961 -2.07
209.1323 C16H17+ 1 209.1325 -0.87
211.1115 C15H15O+ 1 211.1117 -1.38
213.1272 C15H17O+ 1 213.1274 -0.7
217.1006 C17H13+ 1 217.1012 -2.82
221.133 C17H17+ 1 221.1325 2.54
223.1113 C16H15O+ 1 223.1117 -2.02
223.1481 C17H19+ 1 223.1481 -0.14
224.119 C16H16O+ 1 224.1196 -2.41
225.1269 C16H17O+ 1 225.1274 -2.4
226.1354 C16H18O+ 1 226.1352 0.93
227.1428 C16H19O+ 1 227.143 -1.22
229.1579 C16H21O+ 1 229.1587 -3.53
231.1167 C18H15+ 1 231.1168 -0.57
240.1511 C17H20O+ 1 240.1509 0.79
241.1582 C17H21O+ 1 241.1587 -1.94
242.1662 C17H22O+ 1 242.1665 -1.3
243.1375 C16H19O2+ 1 243.138 -1.76
251.1428 C18H19O+ 1 251.143 -1.13
255.1743 C18H23O+ 1 255.1743 -0.34
256.1819 C18H24O+ 1 256.1822 -1
257.1526 C17H21O2+ 1 257.1536 -3.99
258.1608 C17H22O2+ 1 258.1614 -2.62
269.1532 C18H21O2+ 1 269.1536 -1.67
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
67.054 52266.6 141
69.0333 17104.6 46
69.0697 34892.7 94
71.0489 9956.7 27
77.0384 18081.6 49
79.0541 115278.6 312
81.0334 7718.9 20
81.0698 118298.7 320
83.049 101666.7 275
91.0542 134160 363
93.0699 271052.4 735
94.0734 7192.7 19
95.0491 23587 63
95.0855 73485.7 199
97.0648 171167.7 464
103.0542 11190.7 30
105.0699 339020.2 919
107.0491 43806 118
107.0855 208841.5 566
108.0891 4399.5 11
109.0647 42052.4 114
109.1014 7927.1 21
111.0806 4866.5 13
115.0543 17874.4 48
116.0618 7474.6 20
117.0698 92064.7 249
119.0855 172229.8 467
121.0647 324332.7 879
121.1011 70018.6 189
123.0803 59448.9 161
128.0619 26610.8 72
129.0698 48909.1 132
130.0776 34842.9 94
131.0854 92347.8 250
132.057 4265.5 11
132.0896 4705.2 12
133.0647 27430.5 74
133.1011 50887.2 137
135.0803 42677.9 115
135.1167 30849.2 83
137.096 5016.8 13
139.0751 5155.4 13
141.0698 24171.9 65
142.0776 25711 69
143.0854 89440 242
144.0571 5254.4 14
144.093 9634.9 26
145.0646 20656.3 56
145.101 179438.6 486
146.0723 12187.2 33
146.1047 6920.2 18
147.0803 66861.3 181
147.1167 10027.1 27
148.0881 149125.2 404
149.0954 15482.2 41
153.0696 12731.5 34
154.0774 9465.3 25
155.0605 3898.1 10
155.0853 44466.8 120
156.093 16370 44
157.0646 8866.9 24
157.101 49630.7 134
158.0724 7074.3 19
159.0802 37410.3 101
159.1168 23082.2 62
160.0876 6284.8 17
161.096 52280.2 141
163.1115 368386.2 999
164.1149 14523.1 39
165.0698 14071.8 38
166.0778 13414.9 36
167.0855 20032.5 54
168.0931 13257.9 35
169.0648 4309.4 11
169.101 42447.8 115
170.1089 7524.8 20
171.0802 18150.2 49
171.1167 25986.5 70
173.0958 24978.4 67
174.1037 29603.2 80
175.1114 9908 26
179.0854 14638.8 39
180.093 9573.1 25
181.1008 29926.9 81
182.1089 12492.3 33
183.08 10131 27
183.1166 34541 93
184.0881 4367.6 11
185.096 14646.1 39
185.1321 20795.8 56
187.1114 12756.3 34
189.1272 15159.5 41
191.0854 7717.3 20
192.0931 9196.4 24
193.101 17248.4 46
194.1088 5082.9 13
195.0807 5606.6 15
195.1166 25066.3 67
196.1248 5430.5 14
197.0962 6962.7 18
197.1322 15208.1 41
199.1112 18502.5 50
199.1478 12495.8 33
201.1273 6656.2 18
205.1002 8235 22
206.109 9601.2 26
207.1168 16234.2 44
209.0957 9074.9 24
209.1323 10748.6 29
211.1115 12653.5 34
213.1272 10211.6 27
217.1006 4295.9 11
221.133 7214.2 19
223.1113 7286.3 19
223.1481 8956.7 24
224.119 4056.9 11
225.1269 24205.4 65
226.1354 11433.9 31
227.1428 20290.8 55
229.1579 3396.3 9
231.1167 3996.1 10
240.1511 8871.1 24
241.1582 31054.7 84
242.1662 9164.9 24
243.1375 58947 159
251.1428 6645.1 18
255.1743 4829.6 13
256.1819 4450.5 12
257.1526 3912.5 10
258.1608 43447 117
269.1532 20376.5 55
//
