ACCESSION: MSBNK-Eawag-EQ324005
RECORD_TITLE: Fludrocortisone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0536-2910000000-6c0f7259720623145853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 3.08
55.018 C3H3O+ 1 55.0178 3.61
55.0544 C4H7+ 1 55.0542 2.79
61.0285 C2H5O2+ 1 61.0284 0.89
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.5
69.0336 C4H5O+ 1 69.0335 0.85
69.0699 C5H9+ 1 69.0699 0.34
71.0492 C4H7O+ 1 71.0491 1.39
73.0449 C4H6F+ 1 73.0448 0.76
77.0386 C6H5+ 1 77.0386 0.3
78.0464 C6H6+ 1 78.0464 0.11
79.0543 C6H7+ 1 79.0542 0.55
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.78
83.0492 C5H7O+ 1 83.0491 0.83
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.72
95.0856 C7H11+ 1 95.0855 0.56
97.0649 C6H9O+ 1 97.0648 0.81
99.0442 C5H7O2+ 1 99.0441 1.15
99.0605 C6H8F+ 1 99.0605 0.25
101.0234 C4H5O3+ 1 101.0233 0.49
101.0398 C5H6FO+ 1 101.0397 0.7
103.0544 C8H7+ 1 103.0542 1.49
105.07 C8H9+ 1 105.0699 0.79
107.0492 C7H7O+ 1 107.0491 0.55
107.0856 C8H11+ 1 107.0855 1.06
108.0569 C7H8O+ 1 108.057 -0.24
109.045 C7H6F+ 1 109.0448 1.33
109.0649 C7H9O+ 1 109.0648 0.72
109.101 C8H13+ 1 109.1012 -1.9
111.0442 C6H7O2+ 1 111.0441 1.48
111.0606 C7H8F+ 1 111.0605 1.4
111.0804 C7H11O+ 1 111.0804 0.08
115.0543 C9H7+ 1 115.0542 0.72
116.0622 C9H8+ 1 116.0621 0.93
117.0699 C9H9+ 1 117.0699 0.54
118.0776 C9H10+ 1 118.0777 -1.03
119.0492 C8H7O+ 1 119.0491 0.83
119.0856 C9H11+ 1 119.0855 0.61
121.0649 C8H9O+ 1 121.0648 0.65
121.1011 C9H13+ 1 121.1012 -0.39
123.0605 C8H8F+ 1 123.0605 0.12
123.0805 C8H11O+ 1 123.0804 0.72
125.0398 C7H6FO+ 1 125.0397 0.48
128.0622 C10H8+ 1 128.0621 0.92
129.07 C10H9+ 1 129.0699 0.57
130.0778 C10H10+ 1 130.0777 0.83
131.0491 C9H7O+ 1 131.0491 -0.54
131.0856 C10H11+ 1 131.0855 0.94
132.057 C9H8O+ 1 132.057 0.18
133.0648 C9H9O+ 1 133.0648 -0.01
133.1013 C10H13+ 1 133.1012 0.93
135.0605 C9H8F+ 1 135.0605 0.26
135.0805 C9H11O+ 1 135.0804 0.14
137.0596 C8H9O2+ 1 137.0597 -0.85
137.0762 C9H10F+ 1 137.0761 0.91
137.0961 C9H13O+ 1 137.0961 0.35
139.0547 C8H8FO+ 2 139.0554 -4.89
141.0698 C11H9+ 1 141.0699 -0.4
142.0779 C11H10+ 1 142.0777 1.04
143.0857 C11H11+ 1 143.0855 1.21
144.0572 C10H8O+ 1 144.057 1.34
144.0935 C11H12+ 1 144.0934 0.89
145.065 C10H9O+ 1 145.0648 1.16
145.1013 C11H13+ 1 145.1012 1.12
146.0728 C10H10O+ 1 146.0726 1.19
147.0805 C10H11O+ 1 147.0804 0.6
147.117 C11H15+ 1 147.1168 0.9
148.0683 C10H9F+ 1 148.0683 -0.07
148.0883 C10H12O+ 1 148.0883 0.09
149.0962 C10H13O+ 1 149.0961 0.86
152.0618 C12H8+ 1 152.0621 -1.72
153.07 C12H9+ 1 153.0699 0.94
154.0777 C12H10+ 1 154.0777 -0.34
155.0606 C10H7N2+ 1 155.0604 1.13
155.0856 C12H11+ 1 155.0855 0.41
156.0936 C12H12+ 1 156.0934 1.4
157.0649 C11H9O+ 1 157.0648 0.5
157.1013 C12H13+ 1 157.1012 0.72
158.0725 C11H10O+ 1 158.0726 -0.86
158.1091 C12H14+ 1 158.109 0.43
159.0806 C11H11O+ 1 159.0804 0.81
159.1169 C12H15+ 1 159.1168 0.33
160.0684 C11H9F+ 1 160.0683 0.44
160.0883 C11H12O+ 1 160.0883 0.4
161.0962 C11H13O+ 1 161.0961 0.61
162.1045 C11H14O+ 2 162.1039 3.85
163.0752 C10H11O2+ 1 163.0754 -0.83
163.0917 C11H12F+ 1 163.0918 -0.15
163.1115 C11H15O+ 1 163.1117 -1.17
165.0701 C13H9+ 1 165.0699 1.11
167.0856 C13H11+ 1 167.0855 0.2
168.0934 C13H12+ 1 168.0934 0.17
169.0647 C12H9O+ 1 169.0648 -0.84
169.1012 C13H13+ 1 169.1012 -0.04
170.0725 C12H10O+ 1 170.0726 -0.86
170.1092 C13H14+ 1 170.109 0.99
171.0805 C12H11O+ 1 171.0804 0.05
171.1167 C13H15+ 1 171.1168 -0.51
172.0881 C12H12O+ 1 172.0883 -1.26
173.0962 C12H13O+ 1 173.0961 0.63
173.1326 C13H17+ 1 173.1325 0.42
174.1039 C12H14O+ 1 174.1039 0.08
175.1115 C12H15O+ 1 175.1117 -1.15
178.0778 C14H10+ 1 178.0777 0.61
179.0856 C14H11+ 1 179.0855 0.19
180.0935 C14H12+ 1 180.0934 0.82
181.0647 C13H9O+ 1 181.0648 -0.34
181.1015 C14H13+ 2 181.1012 1.78
182.0725 C13H10O+ 1 182.0726 -0.8
182.1091 C14H14+ 1 182.109 0.43
183.0805 C13H11O+ 1 183.0804 0.48
183.117 C14H15+ 1 183.1168 0.84
184.0883 C13H12O+ 1 184.0883 0.18
184.1246 C14H16+ 1 184.1247 -0.34
185.0962 C13H13O+ 1 185.0961 0.48
185.1322 C14H17+ 1 185.1325 -1.71
186.1037 C13H14O+ 1 186.1039 -1.06
187.0754 C12H11O2+ 1 187.0754 0.34
187.1117 C13H15O+ 1 187.1117 -0.12
189.0696 C15H9+ 1 189.0699 -1.41
189.0905 C12H13O2+ 1 189.091 -2.68
190.0779 C15H10+ 1 190.0777 0.78
191.0855 C15H11+ 1 191.0855 0.02
192.0933 C15H12+ 1 192.0934 -0.01
193.101 C15H13+ 1 193.1012 -1.02
194.0727 C14H10O+ 1 194.0726 0.22
194.1089 C15H14+ 1 194.109 -0.52
195.0804 C14H11O+ 1 195.0804 -0.11
195.1167 C15H15+ 1 195.1168 -0.5
196.0884 C14H12O+ 1 196.0883 0.48
196.1246 C15H16+ 1 196.1247 -0.11
197.096 C14H13O+ 1 197.0961 -0.57
197.1324 C15H17+ 1 197.1325 -0.44
198.1037 C14H14O+ 1 198.1039 -1.09
199.1114 C14H15O+ 1 199.1117 -1.92
199.148 C15H19+ 1 199.1481 -0.44
200.1192 C14H16O+ 1 200.1196 -1.93
201.0902 C13H13O2+ 1 201.091 -3.81
201.1273 C14H17O+ 1 201.1274 -0.6
202.0775 C16H10+ 1 202.0777 -0.8
203.0853 C16H11+ 1 203.0855 -1.12
204.0934 C16H12+ 1 204.0934 0.38
205.1012 C16H13+ 1 205.1012 0.11
206.109 C16H14+ 1 206.109 0.14
207.0803 C15H11O+ 1 207.0804 -0.54
207.117 C16H15+ 2 207.1168 0.98
208.0883 C15H12O+ 1 208.0883 0.21
208.1245 C16H16+ 1 208.1247 -0.87
209.0961 C15H13O+ 1 209.0961 0.18
209.1324 C16H17+ 1 209.1325 -0.42
210.1042 C15H14O+ 2 210.1039 1.11
210.1406 C16H18+ 2 210.1403 1.66
211.1115 C15H15O+ 1 211.1117 -1
211.1484 C16H19+ 2 211.1481 1.53
212.1189 C15H16O+ 1 212.1196 -3.1
213.1277 C15H17O+ 2 213.1274 1.54
215.0855 C17H11+ 1 215.0855 -0.17
216.0935 C17H12+ 2 216.0934 0.5
217.101 C17H13+ 1 217.1012 -1
218.1086 C17H14+ 1 218.109 -1.93
219.1168 C17H15+ 1 219.1168 -0.26
220.0884 C13H13FO2+ 2 220.0894 -4.45
220.1244 C17H16+ 1 220.1247 -1.33
221.096 C16H13O+ 1 221.0961 -0.55
221.1326 C17H17+ 2 221.1325 0.51
222.1041 C16H14O+ 2 222.1039 0.74
222.1405 C17H18+ 2 222.1403 0.98
223.1117 C16H15O+ 1 223.1117 -0.32
223.1483 C17H19+ 2 223.1481 0.69
224.1199 C16H16O+ 2 224.1196 1.26
224.1556 C17H20+ 1 224.156 -1.57
225.1275 C16H17O+ 2 225.1274 0.26
226.1349 C16H18O+ 1 226.1352 -1.31
227.1432 C16H19O+ 2 227.143 0.57
229.1016 C18H13+ 2 229.1012 1.8
229.1222 C15H17O2+ 1 229.1223 -0.55
230.1091 C18H14+ 2 230.109 0.43
231.1169 C18H15+ 2 231.1168 0.36
232.1245 C18H16+ 1 232.1247 -0.83
233.096 C17H13O+ 1 233.0961 -0.18
233.1324 C18H17+ 1 233.1325 -0.16
235.1117 C17H15O+ 1 235.1117 -0.26
235.1481 C18H19+ 2 235.1481 -0.11
236.1199 C17H16O+ 2 236.1196 1.54
237.1278 C17H17O+ 2 237.1274 1.68
239.1432 C17H19O+ 2 239.143 0.87
240.1511 C17H20O+ 2 240.1509 0.8
241.1582 C17H21O+ 1 241.1587 -2.2
243.1379 C16H19O2+ 2 243.138 -0.23
245.1321 C19H17+ 1 245.1325 -1.46
247.1481 C19H19+ 2 247.1481 -0.15
249.1271 C18H17O+ 1 249.1274 -1.29
249.1639 C19H21+ 2 249.1638 0.41
250.135 C18H18O+ 1 250.1352 -1.07
251.1429 C18H19O+ 1 251.143 -0.72
253.1581 C18H21O+ 1 253.1587 -2.3
257.1536 C17H21O2+ 2 257.1536 0.05
258.1615 C17H22O2+ 2 258.1614 0.3
259.1117 C19H15O+ 2 259.1117 -0.31
263.1439 C19H19O+ 2 263.143 3.38
265.1594 C19H21O+ 2 265.1587 2.56
267.1751 C19H23O+ 2 267.1743 2.76
269.154 C18H21O2+ 2 269.1536 1.31
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
53.0387 100185.2 15
55.018 275269 42
55.0544 113949.6 17
61.0285 366587.2 57
65.0386 377075.9 58
67.0543 1771335.5 275
69.0336 437194.5 68
69.0699 377292.1 58
71.0492 215520.3 33
73.0449 95678.1 14
77.0386 238150.2 37
78.0464 73332.9 11
79.0543 2777438.1 432
81.0335 333076.4 51
81.0699 1698579.6 264
83.0492 1409084.3 219
91.0543 5824204.6 907
93.0699 2826541.5 440
95.0492 2141698.7 333
95.0856 1742536.6 271
97.0649 2431082.1 378
99.0442 112275.9 17
99.0605 291902 45
101.0234 69331 10
101.0398 1330941.2 207
103.0544 733900.6 114
105.07 6412307.2 999
107.0492 1012275.2 157
107.0856 1135791.3 176
108.0569 96339.5 15
109.045 323449.7 50
109.0649 1164630.2 181
109.101 82702.5 12
111.0442 86114.4 13
111.0606 85626.7 13
111.0804 106431.2 16
115.0543 1447640.6 225
116.0622 454075.6 70
117.0699 2214875.6 345
118.0776 84886.3 13
119.0492 295174 45
119.0856 3581729 558
121.0649 3851065.1 599
121.1011 303554.4 47
123.0605 603558.7 94
123.0805 2310867 360
125.0398 80819.3 12
128.0622 3356736.8 522
129.07 2589546.4 403
130.0778 740492.9 115
131.0491 220330.4 34
131.0856 3242746.7 505
132.057 122554.2 19
133.0648 860263.7 134
133.1013 1358378.7 211
135.0605 56801 8
135.0805 1095962.1 170
137.0596 54526 8
137.0762 96159.8 14
137.0961 86742.8 13
139.0547 48587.3 7
141.0698 2043395.2 318
142.0779 2471222.3 385
143.0857 4184584.8 651
144.0572 277490.9 43
144.0935 305558.5 47
145.065 1083548.9 168
145.1013 2004402.7 312
146.0728 454350.6 70
147.0805 1606125.7 250
147.117 96227.8 14
148.0683 58698 9
148.0883 259427.3 40
149.0962 253477.3 39
152.0618 342119.2 53
153.07 1244697.4 193
154.0777 937388 146
155.0606 231060.1 35
155.0856 2937370.3 457
156.0936 810137.6 126
157.0649 392937.7 61
157.1013 1833039.7 285
158.0725 442409.7 68
158.1091 98463 15
159.0806 1446470 225
159.1169 365075.4 56
160.0684 76518.8 11
160.0883 214893.1 33
161.0962 1065750.9 166
162.1045 56037.9 8
163.0752 199454.5 31
163.0917 216989.9 33
163.1115 492607.8 76
165.0701 2152613.8 335
166.0783 1583069.21 246
167.0856 2247511.6 350
168.0934 943104.1 146
169.0647 243191.4 37
169.1012 2535615.3 395
170.0725 224480.6 34
170.1092 208308.2 32
171.0805 835326.6 130
171.1167 623457 97
172.0881 208705.3 32
173.0962 873852.6 136
173.1326 96037.8 14
174.1039 110882 17
175.1115 255420.1 39
178.0778 536273.4 83
179.0856 1595370.3 248
180.0935 957882.6 149
181.0647 265398.1 41
181.1015 3328019.1 518
182.0725 254296.9 39
182.1091 1150128.5 179
183.0805 478549 74
183.117 1388987.7 216
184.0883 299742.6 46
184.1246 113641.7 17
185.0962 594689.9 92
185.1322 357549 55
186.1037 85936.6 13
187.0754 88065.1 13
187.1117 370854 57
189.0696 69406.8 10
189.0905 121040.7 18
190.0779 213959.6 33
191.0855 1159405 180
192.0933 989712.6 154
193.101 1471258.6 229
194.0727 76080.6 11
194.1089 470087.9 73
195.0804 308517.1 48
195.1167 1535716.5 239
196.0884 356652.7 55
196.1246 447922.8 69
197.096 508497.7 79
197.1324 1227323.7 191
198.1037 110046.2 17
199.1114 577924 90
199.148 72251.1 11
200.1192 58660.6 9
201.0902 71766.1 11
201.1273 85378 13
202.0775 229719.4 35
203.0853 348025.6 54
204.0934 295541.6 46
205.1012 830754.4 129
206.109 1125951.2 175
207.0803 94537.1 14
207.117 857341.8 133
208.0883 222439.7 34
208.1245 218175 33
209.0961 909282.2 141
209.1324 661357 103
210.1042 196759.1 30
210.1406 61476.6 9
211.1115 774081 120
211.1484 92308.5 14
212.1189 67906.8 10
213.1277 290159.7 45
215.0855 264381.8 41
216.0935 212013.6 33
217.101 743163.8 115
218.1086 356527.4 55
219.1168 327917.3 51
220.0884 58001.5 9
220.1244 122080.3 19
221.096 110934.1 17
221.1326 515005.5 80
222.1041 209836.7 32
222.1405 76405.4 11
223.1117 474222.3 73
223.1483 281391 43
224.1199 351792.3 54
224.1556 93181.5 14
225.1275 492438.5 76
226.1349 359122.3 55
227.1432 193041.7 30
229.1016 66307 10
229.1222 61774.1 9
230.1091 73819.9 11
231.1169 437864.8 68
232.1245 227001.5 35
233.096 77339 12
233.1324 216395.4 33
235.1117 272573.3 42
235.1481 95340.5 14
236.1199 106764.4 16
237.1278 215146.2 33
239.1432 339074.9 52
240.1511 76655.3 11
241.1582 349618.8 54
243.1379 529479 82
245.1321 51794.4 8
247.1481 186999.6 29
249.1271 289256.1 45
249.1639 106247.7 16
250.135 204144.3 31
251.1429 597428.2 93
253.1581 53656.8 8
257.1536 68766.1 10
258.1615 71283.2 11
259.1117 70974.2 11
263.1439 49098 7
265.1594 79408.4 12
267.1751 72915.1 11
269.154 449311.6 70
//
