ACCESSION: MSBNK-Eawag-EQ324006
RECORD_TITLE: Fludrocortisone; LC-ESI-QFT; MS2; CE: 90; 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 3240
CH$NAME: Fludrocortisone
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H31FO6
CH$EXACT_MASS: 422.21047
CH$SMILES: O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]1(/C(=C\C(=O)CC1)CC[C@H]4[C@@H]2CC3)C)C)C
CH$IUPAC: InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
CH$LINK: CAS
514-36-3
CH$LINK: KEGG
D00986
CH$LINK: LIPIDMAPS
LMST02030122
CH$LINK: PUBCHEM
CID:225609
CH$LINK: INCHIKEY
SYWHXTATXSMDSB-GSLJADNHSA-N
CH$LINK: CHEMSPIDER
196144
CH$LINK: COMPTOX
DTXSID2023062
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.2179
MS$FOCUSED_ION: PRECURSOR_M/Z 423.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-002f-3900000000-cee79a211c214879b2b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.0388 C4H5+ 1 53.0386 4.4
55.018 C3H3O+ 1 55.0178 3.25
55.0544 C4H7+ 1 55.0542 2.6
59.0293 C3H4F+ 1 59.0292 2.63
61.0285 C2H5O2+ 1 61.0284 1.87
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.94
69.0336 C4H5O+ 1 69.0335 0.85
69.0699 C5H9+ 1 69.0699 0.19
71.0493 C4H7O+ 1 71.0491 1.95
73.0449 C4H6F+ 1 73.0448 1.03
77.0386 C6H5+ 1 77.0386 0.69
78.0464 C6H6+ 1 78.0464 0.24
79.0543 C6H7+ 1 79.0542 0.42
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.66
83.0492 C5H7O+ 1 83.0491 1.19
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.25
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.35
97.0648 C6H9O+ 1 97.0648 0.4
101.0398 C5H6FO+ 1 101.0397 0.9
103.0543 C8H7+ 1 103.0542 1
104.0622 C8H8+ 1 104.0621 1.81
105.0448 C6H5N2+ 1 105.0447 1.1
105.0699 C8H9+ 1 105.0699 0.6
107.0492 C7H7O+ 1 107.0491 0.46
107.0856 C8H11+ 1 107.0855 0.78
108.0571 C7H8O+ 1 108.057 0.96
109.0447 C7H6F+ 1 109.0448 -0.87
109.065 C7H9O+ 1 109.0648 1.55
109.1012 C8H13+ 1 109.1012 0.12
115.0543 C9H7+ 1 115.0542 0.46
116.062 C9H8+ 1 116.0621 -0.1
117.0699 C9H9+ 1 117.0699 0.46
118.0778 C9H10+ 1 118.0777 1.26
119.0491 C8H7O+ 1 119.0491 -0.68
119.0856 C9H11+ 1 119.0855 0.53
121.0649 C8H9O+ 1 121.0648 0.57
121.1013 C9H13+ 1 121.1012 0.93
123.0606 C8H8F+ 1 123.0605 1.02
123.0805 C8H11O+ 1 123.0804 0.56
127.0543 C10H7+ 1 127.0542 0.66
128.0621 C10H8+ 1 128.0621 0.46
129.0699 C10H9+ 1 129.0699 0.34
130.0778 C10H10+ 1 130.0777 0.83
131.0493 C9H7O+ 1 131.0491 1.29
131.0856 C10H11+ 1 131.0855 0.79
132.0571 C9H8O+ 1 132.057 1.24
133.0447 C9H6F+ 1 133.0448 -0.71
133.0648 C9H9O+ 1 133.0648 0.37
133.1012 C10H13+ 1 133.1012 0.25
135.0601 C9H8F+ 1 135.0605 -2.33
135.0804 C9H11O+ 1 135.0804 -0.68
137.0761 C9H10F+ 1 137.0761 -0.4
139.0549 C8H8FO+ 1 139.0554 -3.16
141.0698 C11H9+ 1 141.0699 -0.4
142.0779 C11H10+ 1 142.0777 1.25
143.0857 C11H11+ 1 143.0855 0.93
144.0571 C10H8O+ 1 144.057 1.21
144.0935 C11H12+ 1 144.0934 1.03
145.0648 C10H9O+ 1 145.0648 0.06
145.1014 C11H13+ 1 145.1012 1.33
146.0526 C10H7F+ 1 146.0526 -0.41
146.0727 C10H10O+ 1 146.0726 0.5
147.0804 C10H11O+ 1 147.0804 -0.01
147.1168 C11H15+ 1 147.1168 -0.39
148.0684 C10H9F+ 1 148.0683 0.61
148.0882 C10H12O+ 1 148.0883 -0.31
149.0961 C10H13O+ 1 149.0961 -0.01
152.062 C12H8+ 1 152.0621 -0.54
153.0699 C12H9+ 1 153.0699 0.22
154.0777 C12H10+ 1 154.0777 -0.08
155.0604 C10H7N2+ 1 155.0604 -0.03
155.0856 C12H11+ 1 155.0855 0.21
156.0934 C12H12+ 1 156.0934 0.37
157.0648 C11H9O+ 1 157.0648 0.25
157.1011 C12H13+ 1 157.1012 -0.17
158.0726 C11H10O+ 1 158.0726 0.09
159.0806 C11H11O+ 1 159.0804 1
159.1167 C12H15+ 1 159.1168 -0.61
161.0962 C11H13O+ 1 161.0961 0.74
163.1118 C11H15O+ 1 163.1117 0.05
165.07 C13H9+ 1 165.0699 0.69
166.0781 C13H10+ 2 166.0777 2.22
167.0854 C13H11+ 1 167.0855 -0.52
168.0934 C13H12+ 1 168.0934 0.11
169.0647 C12H9O+ 1 169.0648 -0.36
169.1012 C13H13+ 1 169.1012 -0.1
170.0726 C12H10O+ 1 170.0726 0.14
170.1087 C13H14+ 1 170.109 -1.95
171.0802 C12H11O+ 1 171.0804 -1.47
171.1171 C13H15+ 1 171.1168 1.6
173.0961 C12H13O+ 1 173.0961 0.16
174.1041 C12H14O+ 1 174.1039 0.77
175.1115 C12H15O+ 1 175.1117 -1.27
178.0778 C14H10+ 1 178.0777 0.27
179.0855 C14H11+ 1 179.0855 0.07
180.0934 C14H12+ 1 180.0934 0.32
181.0646 C13H9O+ 1 181.0648 -0.89
181.1013 C14H13+ 1 181.1012 0.51
182.0727 C13H10O+ 1 182.0726 0.51
182.1093 C14H14+ 2 182.109 1.47
183.0806 C13H11O+ 1 183.0804 1.08
183.117 C14H15+ 1 183.1168 1.11
184.0883 C13H12O+ 1 184.0883 0.07
185.0963 C13H13O+ 2 185.0961 1.18
185.1327 C14H17+ 2 185.1325 1.31
187.1118 C13H15O+ 1 187.1117 0.31
189.0703 C15H9+ 2 189.0699 2.13
190.078 C15H10+ 2 190.0777 1.67
191.0855 C15H11+ 1 191.0855 -0.24
192.0933 C15H12+ 1 192.0934 -0.27
193.1011 C15H13+ 1 193.1012 -0.4
194.0726 C14H10O+ 1 194.0726 -0.24
194.1091 C15H14+ 1 194.109 0.51
195.0804 C14H11O+ 1 195.0804 -0.26
195.1166 C15H15+ 1 195.1168 -1.11
196.0881 C14H12O+ 1 196.0883 -0.64
196.124 C15H16+ 1 196.1247 -3.53
197.096 C14H13O+ 1 197.0961 -0.57
197.1322 C15H17+ 1 197.1325 -1.61
198.1034 C14H14O+ 1 198.1039 -2.71
199.1113 C14H15O+ 1 199.1117 -2.12
202.0776 C16H10+ 1 202.0777 -0.45
203.0852 C16H11+ 1 203.0855 -1.81
204.0936 C16H12+ 2 204.0934 1.22
205.1011 C16H13+ 1 205.1012 -0.13
206.1087 C16H14+ 1 206.109 -1.56
207.0802 C15H11O+ 1 207.0804 -1.31
207.1168 C16H15+ 1 207.1168 -0.03
208.0887 C15H12O+ 2 208.0883 2.08
208.1242 C16H16+ 1 208.1247 -1.93
209.0961 C15H13O+ 1 209.0961 0.28
209.1324 C16H17+ 1 209.1325 -0.37
210.1045 C15H14O+ 2 210.1039 2.59
211.1119 C15H15O+ 2 211.1117 0.7
215.0857 C17H11+ 2 215.0855 0.76
216.0934 C17H12+ 2 216.0934 0.41
217.1013 C17H13+ 2 217.1012 0.66
218.109 C17H14+ 1 218.109 -0.15
219.117 C17H15+ 2 219.1168 0.97
221.0966 C16H13O+ 2 221.0961 2.48
221.1323 C17H17+ 1 221.1325 -0.85
222.104 C16H14O+ 2 222.1039 0.24
223.1118 C16H15O+ 2 223.1117 0.35
223.148 C17H19+ 1 223.1481 -0.43
225.1273 C16H17O+ 1 225.1274 -0.32
226.1354 C16H18O+ 2 226.1352 1.03
229.1013 C18H13+ 2 229.1012 0.54
231.1168 C18H15+ 2 231.1168 0.01
233.1327 C18H17+ 2 233.1325 0.87
235.1114 C17H15O+ 1 235.1117 -1.62
237.1273 C17H17O+ 1 237.1274 -0.55
239.1426 C17H19O+ 1 239.143 -1.68
240.1502 C17H20O+ 1 240.1509 -2.82
241.158 C17H21O+ 1 241.1587 -2.7
243.1381 C16H19O2+ 2 243.138 0.55
251.1428 C18H19O+ 1 251.143 -1.12
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
53.0023 76186.1 9
53.0388 201677.2 26
55.018 254806.8 33
55.0544 193531.2 25
59.0293 44826.4 5
61.0285 114964.6 14
65.0386 721273.7 93
67.0543 2016077.9 261
69.0336 347244.9 45
69.0699 193867.5 25
71.0493 92630.5 12
73.0449 249593 32
77.0386 207023.8 26
78.0464 59484.1 7
79.0543 3401302.8 441
81.0335 256456 33
81.0699 1383039.5 179
83.0492 1186196 153
91.0543 7700549.5 999
93.0699 2103361.1 272
94.0413 54151.7 7
95.0492 2945928.6 382
95.0856 999561.9 129
97.0648 1368965.9 177
101.0398 632633.7 82
103.0543 1160181.5 150
104.0622 91149.6 11
105.0448 444852 57
105.0699 5858724 760
107.0492 973178.6 126
107.0856 612038.9 79
108.0571 191395.3 24
109.0447 345053.7 44
109.065 586070.5 76
109.1012 42248.2 5
115.0543 2052231.2 266
116.062 882232.3 114
117.0699 2063327.9 267
118.0778 57189.5 7
119.0491 148924.4 19
119.0856 2114305.7 274
121.0649 2186004.2 283
121.1013 115099 14
123.0606 437826.7 56
123.0805 1108575.7 143
127.0543 100494.2 13
128.0621 4827409 626
129.0699 2903278.8 376
130.0778 845834.6 109
131.0493 228200.3 29
131.0856 1729266.3 224
132.0571 289805.8 37
133.0447 53691.7 6
133.0648 468705.6 60
133.1012 586052.8 76
135.0601 55439.8 7
135.0804 513097.1 66
137.0761 113897.4 14
139.0549 65487.2 8
141.0698 2482095.8 322
142.0779 2193598.1 284
143.0857 2105285 273
144.0571 274145.9 35
144.0935 135407.9 17
145.0648 1368240.6 177
145.1014 655587.7 85
146.0526 110615.6 14
146.0727 298131.3 38
147.0804 797982.7 103
147.1168 57748.8 7
148.0684 95306.6 12
148.0882 351341.9 45
149.0961 45950.6 5
152.062 539532.3 69
153.0699 1494102.6 193
154.0777 1064468.3 138
155.0604 196857 25
155.0856 2158351.4 280
156.0934 531968.1 69
157.0648 354870.4 46
157.1011 716402.8 92
158.0726 432949.2 56
159.0806 641011.5 83
159.1167 88027.6 11
161.0962 410544.7 53
163.1118 93895.9 12
165.07 3062941.6 397
166.0781 1627234.2 211
167.0854 1953266.4 253
168.0934 919747.6 119
169.0647 303736.9 39
169.1012 1299599.1 168
170.0726 96162 12
170.1087 113279.9 14
171.0802 487983 63
171.1171 339000.2 43
173.0961 363847.2 47
174.1041 74743.7 9
175.1115 54600.7 7
178.0778 1003181.8 130
179.0855 1593314 206
180.0934 531908.9 69
181.0646 278844.9 36
181.1013 1526249.7 198
182.0727 230620.7 29
182.1093 618770.2 80
183.0806 421782.6 54
183.117 559999.3 72
184.0883 196660.1 25
185.0963 281194.7 36
185.1327 85245.8 11
187.1118 99952.3 12
189.0703 92038.6 11
190.078 182163.8 23
191.0855 1287831.9 167
192.0933 765482.3 99
193.1011 972838.4 126
194.0726 105258.8 13
194.1091 223710.9 29
195.0804 383389.7 49
195.1166 635174 82
196.0881 211565.4 27
196.124 56693.9 7
197.096 408030.1 52
197.1322 208375.9 27
198.1034 64115.9 8
199.1113 194513.5 25
202.0776 367931.5 47
203.0852 497029.1 64
204.0936 214032.5 27
205.1011 576893 74
206.1087 425655.2 55
207.0802 104073.9 13
207.1168 421639.9 54
208.0887 136165.5 17
208.1242 60216 7
209.0961 524841.1 68
209.1324 196501 25
210.1045 80181.6 10
211.1119 306374.1 39
215.0857 292064.9 37
216.0934 202647.7 26
217.1013 309612.4 40
218.109 96788.9 12
219.117 233554.1 30
221.0966 93919.9 12
221.1323 88201.9 11
222.104 102734.1 13
223.1118 102108.8 13
223.148 89495.3 11
225.1273 257478.9 33
226.1354 191048.6 24
229.1013 64072.7 8
231.1168 90150.9 11
233.1327 61725.5 8
235.1114 108041.4 14
237.1273 61319.9 7
239.1426 70640.1 9
240.1502 70154.7 9
241.158 69550.4 9
243.1381 340100.6 44
251.1428 255188.6 33
//
