ACCESSION: MSBNK-Eawag-EQ324004
RECORD_TITLE: Fludrocortisone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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: splash10-05uu-1930000000-7d8d58f3ccb0d1ea657b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.62
55.0543 C4H7+ 1 55.0542 1.7
61.0284 C2H5O2+ 1 61.0284 0.56
65.0386 C5H5+ 1 65.0386 0.05
67.0543 C5H7+ 1 67.0542 0.5
69.0335 C4H5O+ 1 69.0335 0.42
69.0699 C5H9+ 1 69.0699 0.19
71.0492 C4H7O+ 1 71.0491 0.26
73.045 C4H6F+ 1 73.0448 2.53
77.0383 C6H5+ 1 77.0386 -3.07
79.0543 C6H7+ 1 79.0542 0.55
81.0335 C5H5O+ 1 81.0335 0.6
81.0699 C6H9+ 1 81.0699 0.66
83.0492 C5H7O+ 1 83.0491 0.35
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.83
95.0856 C7H11+ 1 95.0855 0.45
97.0649 C6H9O+ 1 97.0648 0.71
99.0441 C5H7O2+ 1 99.0441 0.55
101.0234 C4H5O3+ 1 101.0233 0.69
101.0398 C5H6FO+ 1 101.0397 0.7
103.0388 C4H7O3+ 1 103.039 -1.17
103.0544 C8H7+ 1 103.0542 1.29
105.07 C8H9+ 1 105.0699 0.79
107.0492 C7H7O+ 1 107.0491 0.83
107.0856 C8H11+ 1 107.0855 0.68
108.0569 C7H8O+ 1 108.057 -0.34
109.0449 C7H6F+ 1 109.0448 1.06
109.0649 C7H9O+ 1 109.0648 0.63
109.1012 C8H13+ 1 109.1012 0.58
111.0441 C6H7O2+ 1 111.0441 0.22
111.0805 C7H11O+ 1 111.0804 0.89
115.0391 C5H7O3+ 1 115.039 1.3
115.054 C9H7+ 1 115.0542 -1.97
116.062 C9H8+ 1 116.0621 -0.1
117.0699 C9H9+ 1 117.0699 0.2
119.0856 C9H11+ 1 119.0855 0.7
121.0649 C8H9O+ 1 121.0648 0.57
121.1013 C9H13+ 1 121.1012 0.77
123.0604 C8H8F+ 1 123.0605 -0.69
123.0805 C8H11O+ 1 123.0804 0.23
125.0397 C7H6FO+ 1 125.0397 0.08
125.0596 C7H9O2+ 1 125.0597 -0.61
128.0621 C10H8+ 1 128.0621 0.38
129.07 C10H9+ 1 129.0699 0.72
130.0777 C10H10+ 1 130.0777 0.22
131.0856 C10H11+ 1 131.0855 0.86
133.0648 C9H9O+ 1 133.0648 0.37
133.1012 C10H13+ 1 133.1012 0.47
134.0727 C9H10O+ 1 134.0726 0.62
135.0805 C9H11O+ 1 135.0804 0.21
135.1168 C10H15+ 1 135.1168 -0.2
137.0596 C8H9O2+ 1 137.0597 -0.55
137.0761 C9H10F+ 1 137.0761 0.26
137.0959 C9H13O+ 1 137.0961 -1.1
139.0753 C8H11O2+ 1 139.0754 -0.33
141.0697 C11H9+ 1 141.0699 -1.04
142.0779 C11H10+ 1 142.0777 1.33
143.0857 C11H11+ 1 143.0855 1.07
144.0568 C10H8O+ 1 144.057 -0.81
144.0933 C11H12+ 1 144.0934 -0.22
145.0649 C10H9O+ 1 145.0648 0.89
145.1013 C11H13+ 1 145.1012 0.71
146.0728 C10H10O+ 1 146.0726 1.05
147.0805 C10H11O+ 1 147.0804 0.53
147.1168 C11H15+ 1 147.1168 -0.45
148.0883 C10H12O+ 1 148.0883 0.16
149.0963 C10H13O+ 1 149.0961 1.33
151.0917 C10H12F+ 1 151.0918 -0.56
152.062 C12H8+ 1 152.0621 -0.27
153.0701 C12H9+ 1 153.0699 1.2
153.0911 C9H13O2+ 1 153.091 0.42
154.0777 C12H10+ 1 154.0777 -0.01
155.0856 C12H11+ 1 155.0855 0.34
156.0935 C12H12+ 1 156.0934 0.89
157.0648 C11H9O+ 1 157.0648 -0.07
157.1012 C12H13+ 1 157.1012 0.47
158.0726 C11H10O+ 1 158.0726 -0.04
158.1096 C12H14+ 2 158.109 3.66
159.0805 C11H11O+ 1 159.0804 0.31
159.117 C12H15+ 1 159.1168 1.09
160.0883 C11H12O+ 1 160.0883 -0.04
161.0961 C11H13O+ 1 161.0961 0.12
162.1037 C11H14O+ 1 162.1039 -1.4
163.0756 C10H11O2+ 1 163.0754 1.43
163.0914 C11H12F+ 1 163.0918 -2.42
163.1118 C11H15O+ 1 163.1117 0.05
165.0701 C13H9+ 1 165.0699 1.17
165.0913 C10H13O2+ 1 165.091 1.72
165.1073 C11H14F+ 1 165.1074 -0.64
166.0782 C13H10+ 2 166.0777 3.12
167.0856 C13H11+ 1 167.0855 0.2
168.0934 C13H12+ 1 168.0934 0.41
169.1011 C13H13+ 1 169.1012 -0.63
170.0723 C12H10O+ 1 170.0726 -1.92
170.1089 C13H14+ 1 170.109 -0.6
171.0802 C12H11O+ 1 171.0804 -1.35
171.1169 C13H15+ 1 171.1168 0.43
172.1249 C13H16+ 1 172.1247 1.56
173.0961 C12H13O+ 1 173.0961 0.11
173.1322 C13H17+ 1 173.1325 -1.31
174.1043 C12H14O+ 2 174.1039 2.2
175.0752 C11H11O2+ 1 175.0754 -1.12
175.1117 C12H15O+ 1 175.1117 -0.07
177.0907 C11H13O2+ 1 177.091 -2.01
178.0777 C14H10+ 1 178.0777 0.1
179.0857 C14H11+ 1 179.0855 0.97
180.0934 C14H12+ 1 180.0934 0.05
181.1018 C11H14FO+ 2 181.1023 -2.81
182.0731 C13H10O+ 2 182.0726 2.93
182.1091 C14H14+ 1 182.109 0.43
183.0805 C13H11O+ 1 183.0804 0.54
183.1169 C14H15+ 1 183.1168 0.45
184.0882 C13H12O+ 1 184.0883 -0.09
184.1247 C14H16+ 1 184.1247 0.21
185.0961 C13H13O+ 1 185.0961 0.15
185.1324 C14H17+ 1 185.1325 -0.69
186.1035 C13H14O+ 1 186.1039 -2.51
186.1401 C14H18+ 1 186.1403 -1.35
187.0753 C12H11O2+ 1 187.0754 -0.09
187.1118 C13H15O+ 1 187.1117 0.05
187.1477 C14H19+ 1 187.1481 -2.5
189.091 C12H13O2+ 1 189.091 -0.09
189.1271 C13H17O+ 1 189.1274 -1.49
191.0858 C15H11+ 2 191.0855 1.33
192.0933 C15H12+ 1 192.0934 -0.48
193.1013 C15H13+ 1 193.1012 0.43
194.1088 C15H14+ 1 194.109 -0.94
195.0803 C14H11O+ 1 195.0804 -0.93
195.1167 C15H15+ 1 195.1168 -0.86
196.0883 C14H12O+ 1 196.0883 -0.03
196.1243 C15H16+ 1 196.1247 -1.54
197.0959 C14H13O+ 1 197.0961 -1.07
197.1323 C15H17+ 1 197.1325 -0.9
198.1034 C14H14O+ 1 198.1039 -2.76
199.1115 C14H15O+ 1 199.1117 -1.16
199.1479 C15H19+ 1 199.1481 -1.04
201.091 C13H13O2+ 1 201.091 -0.18
201.127 C14H17O+ 1 201.1274 -1.95
203.0857 C16H11+ 2 203.0855 0.8
203.1064 C13H15O2+ 1 203.1067 -1.31
204.0935 C16H12+ 2 204.0934 0.68
205.1011 C16H13+ 1 205.1012 -0.47
206.1091 C16H14+ 2 206.109 0.57
207.0804 C15H11O+ 1 207.0804 -0.44
207.1169 C16H15+ 1 207.1168 0.3
208.1248 C16H16+ 2 208.1247 0.62
209.0963 C15H13O+ 2 209.0961 1.09
209.1324 C16H17+ 1 209.1325 -0.22
210.1037 C15H14O+ 1 210.1039 -0.89
210.1402 C16H18+ 1 210.1403 -0.72
211.1119 C15H15O+ 2 211.1117 0.51
211.1481 C16H19+ 1 211.1481 -0.03
212.1193 C15H16O+ 1 212.1196 -1.16
213.0913 C14H13O2+ 2 213.091 1.52
213.127 C15H17O+ 1 213.1274 -1.98
213.1634 C16H21+ 1 213.1638 -1.68
215.0857 C17H11+ 2 215.0855 0.81
215.1433 C15H19O+ 2 215.143 1.15
217.1008 C17H13+ 1 217.1012 -1.55
218.1088 C17H14+ 1 218.109 -1.11
219.1167 C17H15+ 1 219.1168 -0.35
220.1244 C17H16+ 1 220.1247 -1.14
221.0962 C16H13O+ 2 221.0961 0.72
221.1324 C17H17+ 1 221.1325 -0.21
222.1037 C16H14O+ 1 222.1039 -1.02
222.1407 C17H18+ 2 222.1403 2.02
223.1116 C16H15O+ 1 223.1117 -0.41
223.1482 C17H19+ 2 223.1481 0.42
224.1198 C16H16O+ 2 224.1196 0.95
224.1559 C17H20+ 1 224.156 -0.32
225.1273 C16H17O+ 1 225.1274 -0.63
225.1636 C17H21+ 1 225.1638 -0.7
226.1351 C16H18O+ 1 226.1352 -0.74
227.1065 C15H15O2+ 1 227.1067 -0.51
227.1429 C16H19O+ 1 227.143 -0.54
229.1223 C15H17O2+ 2 229.1223 0.06
230.1088 C18H14+ 1 230.109 -0.88
231.1169 C18H15+ 2 231.1168 0.27
232.1243 C18H16+ 1 232.1247 -1.65
233.1325 C18H17+ 2 233.1325 0.14
234.1046 C17H14O+ 2 234.1039 2.79
234.1404 C18H18+ 2 234.1403 0.59
235.1115 C17H15O+ 1 235.1117 -0.9
235.1477 C18H19+ 1 235.1481 -1.9
236.1196 C17H16O+ 2 236.1196 0.31
237.1274 C17H17O+ 2 237.1274 0.04
237.1637 C18H21+ 1 237.1638 -0.37
238.1352 C17H18O+ 2 238.1352 -0.2
238.172 C15H23FO+ 2 238.1727 -3.34
239.1429 C17H19O+ 1 239.143 -0.47
240.1504 C17H20O+ 1 240.1509 -1.78
241.1219 C16H17O2+ 1 241.1223 -1.52
241.1586 C17H21O+ 1 241.1587 -0.55
242.1666 C17H22O+ 2 242.1665 0.34
243.138 C16H19O2+ 2 243.138 0.34
245.1326 C19H17+ 2 245.1325 0.67
246.14 C19H18+ 1 246.1403 -1.19
247.1482 C19H19+ 2 247.1481 0.25
249.127 C18H17O+ 1 249.1274 -1.73
249.1632 C19H21+ 1 249.1638 -2.52
250.1348 C18H18O+ 1 250.1352 -1.55
251.1433 C18H19O+ 2 251.143 0.91
251.1795 C19H23+ 2 251.1794 0.13
253.1584 C18H21O+ 1 253.1587 -1.03
255.138 C17H19O2+ 2 255.138 0.29
255.1743 C18H23O+ 2 255.1743 -0.28
257.153 C17H21O2+ 1 257.1536 -2.47
258.1612 C17H22O2+ 1 258.1614 -1.01
259.1122 C19H15O+ 2 259.1117 1.92
261.1641 C20H21+ 2 261.1638 1.24
263.1426 C19H19O+ 1 263.143 -1.75
264.1506 C19H20O+ 1 264.1509 -0.86
265.1587 C19H21O+ 2 265.1587 0.22
266.1665 C19H22O+ 2 266.1665 0.05
267.1384 C18H19O2+ 2 267.138 1.62
267.1742 C19H23O+ 2 267.1743 -0.38
269.1533 C18H21O2+ 1 269.1536 -1.25
270.1611 C18H22O2+ 1 270.1614 -1.15
274.1354 C20H18O+ 2 274.1352 0.74
279.1376 C19H19O2+ 1 279.138 -1.31
279.1741 C20H23O+ 2 279.1743 -0.87
281.1541 C19H21O2+ 2 281.1536 1.65
283.1691 C19H23O2+ 2 283.1693 -0.52
284.1772 C19H24O2+ 2 284.1771 0.56
285.1486 C18H21O3+ 2 285.1485 0.31
289.159 C21H21O+ 2 289.1587 1.14
292.147 C20H20O2+ 2 292.1458 4.24
299.1644 C19H23O3+ 2 299.1642 0.63
307.1697 C21H23O2+ 2 307.1693 1.44
310.1566 C20H22O3+ 2 310.1563 0.82
325.1797 C21H25O3+ 2 325.1798 -0.46
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
55.0179 72226.8 15
55.0543 87269.4 18
61.0284 399842.9 83
65.0386 61419 12
67.0543 823621.9 171
69.0335 465397.1 96
69.0699 439459.8 91
71.0492 137624.1 28
73.045 63707.9 13
77.0383 96056.8 20
79.0543 1346933.4 280
81.0335 219605.5 45
81.0699 1156367.6 240
83.0492 1180504.3 245
91.0542 2265509.1 471
93.0699 2329416.6 485
95.0492 944378.7 196
95.0856 1173570.1 244
97.0649 2512544.4 523
99.0441 286467.1 59
101.0234 292912.9 61
101.0398 1510223 314
103.0388 75952.1 15
103.0544 276381.6 57
105.07 4092793.3 852
107.0492 567558.6 118
107.0856 1541011.6 321
108.0569 62845.9 13
109.0449 62455.7 13
109.0649 1106423.7 230
109.1012 235829.7 49
111.0441 113506.3 23
111.0805 115606.7 24
115.0391 146699.1 30
115.054 386308.8 80
116.062 199211 41
117.0699 1329510 276
119.0856 2797093.3 582
121.0649 3835199.7 798
121.1013 397544.6 82
123.0604 326640.2 68
123.0805 2591395.9 539
125.0397 72380.6 15
125.0596 196241.1 40
128.0621 1068991.3 222
129.07 1484082.6 309
130.0777 211114 43
131.0856 2460054.4 512
133.0648 691152.8 143
133.1012 1618978.7 337
134.0727 57848.2 12
135.0805 1568146.4 326
135.1168 121130.8 25
137.0596 316138.1 65
137.0761 86779.5 18
137.0959 383079.8 79
139.0753 100885.7 21
141.0697 899528.3 187
142.0779 908763 189
143.0857 4795202.2 999
144.0568 55575.6 11
144.0933 81427.9 16
145.0649 762052.4 158
145.1013 2207677.4 459
146.0728 104731 21
147.0805 2297458.5 478
147.1168 227753.1 47
148.0883 103541.5 21
149.0963 477019.1 99
151.0917 46097.2 9
152.062 53314.6 11
153.0701 347827.5 72
153.0911 94219.4 19
154.0777 346443.2 72
155.0856 2155034.9 448
156.0935 420929.4 87
157.0648 268580.1 55
157.1012 2532269.6 527
158.0726 193855.8 40
158.1096 94736 19
159.0805 1757226.5 366
159.117 801751.9 167
160.0883 238274.1 49
161.0961 2130808.6 443
162.1037 53133.1 11
163.0756 361252 75
163.0914 242463.6 50
163.1118 1488051.1 310
165.0701 662145.2 137
165.0913 52793.9 10
165.1073 104378.5 21
166.0782 576347 120
167.0856 1153026 240
168.0934 620832.4 129
169.1011 2422448.6 504
170.0723 144666.5 30
170.1089 256282.8 53
171.0802 871775.1 181
171.1169 959087.3 199
172.1249 64969.4 13
173.0961 1766217 367
173.1322 186413.2 38
174.1043 91894.5 19
175.0752 72274 15
175.1117 785548.2 163
177.0907 74100 15
178.0777 251379.7 52
179.0857 865173.3 180
180.0934 535106.6 111
181.1018 4607018.9 959
182.0731 72085.9 15
182.1091 795865.4 165
183.0805 553129.1 115
183.1169 1899285.5 395
184.0882 191756.7 39
184.1247 205677.5 42
185.0961 960204.1 200
185.1324 686258.4 142
186.1035 65614.7 13
186.1401 80871.7 16
187.0753 87472.6 18
187.1118 652139.5 135
187.1477 59760.9 12
189.091 862462.9 179
189.1271 233254.4 48
191.0858 320597.4 66
192.0933 492668.4 102
193.1013 1076260.3 224
194.1088 441253.9 91
195.0803 258812.1 53
195.1167 1864601.8 388
196.0883 265248.8 55
196.1243 528127 110
197.0959 752166.2 156
197.1323 2258963.9 470
198.1034 58297.6 12
199.1115 1178851.3 245
199.1479 530181.9 110
201.091 258768.7 53
201.127 324506.3 67
203.0857 223076.3 46
203.1064 101266.9 21
204.0935 140030.1 29
205.1011 717538 149
206.1091 1367320 284
207.0804 70092.7 14
207.1169 1135663.6 236
208.1248 405025.2 84
209.0963 467796.9 97
209.1324 1175744 244
210.1037 256856.2 53
210.1402 57010.5 11
211.1119 1142155.5 237
211.1481 771132.5 160
212.1193 86608.5 18
213.0913 64737.5 13
213.127 544816.6 113
213.1634 92157.9 19
215.0857 84623.3 17
215.1433 228092.7 47
217.1008 454916.1 94
218.1088 354468.6 73
219.1167 649854.4 135
220.1244 102448 21
221.0962 106193.2 22
221.1324 1217958.3 253
222.1037 242810.7 50
222.1407 95620.6 19
223.1116 478595.5 99
223.1482 732303.3 152
224.1198 612389.5 127
224.1559 120895.1 25
225.1273 789889.9 164
225.1636 448165.6 93
226.1351 313681.5 65
227.1065 80104.8 16
227.1429 298967.2 62
229.1223 233472.3 48
230.1088 120520.3 25
231.1169 310358.4 64
232.1243 444547.3 92
233.1325 369404.9 76
234.1046 71850.3 14
234.1404 54413.5 11
235.1115 219491.4 45
235.1477 227793.8 47
236.1196 119991.8 24
237.1274 698622.7 145
237.1637 433469.9 90
238.1352 200176.9 41
238.172 67106.5 13
239.1429 1508558.1 314
240.1504 195234.5 40
241.1219 80493.2 16
241.1586 788584.4 164
242.1666 94380.8 19
243.138 435246.4 90
245.1326 81272.2 16
246.14 188921.7 39
247.1482 384189.4 80
249.127 384272.4 80
249.1632 68297.1 14
250.1348 328744.6 68
251.1433 800108.1 166
251.1795 68585.4 14
253.1584 290939.3 60
255.138 103895.6 21
255.1743 121971.3 25
257.153 214462 44
258.1612 428290.8 89
259.1122 60227.3 12
261.1641 192124.6 40
263.1426 209730.9 43
264.1506 58813.1 12
265.1587 707994.7 147
266.1665 295385.8 61
267.1384 108338.4 22
267.1742 400430.2 83
269.1533 873537.6 181
270.1611 79904.5 16
274.1354 86041.2 17
279.1376 113490.3 23
279.1741 95702.9 19
281.1541 55598.3 11
283.1691 285908.7 59
284.1772 472014 98
285.1486 80153.2 16
289.159 84134.4 17
292.147 57969.4 12
299.1644 88024.4 18
307.1697 90495.1 18
310.1566 82860.9 17
325.1797 74612.5 15
//
