ACCESSION: MSBNK-Eawag-EQ324003
RECORD_TITLE: Fludrocortisone; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0081-1960000000-b33d3ecbe19c0786dec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0285 C2H5O2+ 1 61.0284 1.05
67.0542 C5H7+ 1 67.0542 0.2
69.0336 C4H5O+ 1 69.0335 1.72
69.07 C5H9+ 1 69.0699 1.79
71.0492 C4H7O+ 1 71.0491 0.26
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 0.6
81.07 C6H9+ 1 81.0699 1.15
83.0492 C5H7O+ 1 83.0491 0.71
85.0649 C5H9O+ 1 85.0648 1.04
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.36
95.0492 C6H7O+ 1 95.0491 0.83
95.0855 C7H11+ 1 95.0855 0.14
97.0649 C6H9O+ 1 97.0648 0.81
99.0441 C5H7O2+ 1 99.0441 0.85
101.0234 C4H5O3+ 1 101.0233 0.59
101.0398 C5H6FO+ 1 101.0397 0.7
103.0392 C4H7O3+ 1 103.039 1.74
103.0542 C8H7+ 1 103.0542 0.13
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 -0.76
107.0856 C8H11+ 1 107.0855 0.87
109.0649 C7H9O+ 1 109.0648 0.81
109.1013 C8H13+ 1 109.1012 1.13
111.0441 C6H7O2+ 1 111.0441 0.13
111.0805 C7H11O+ 1 111.0804 0.53
115.0391 C5H7O3+ 1 115.039 1.13
115.0541 C9H7+ 1 115.0542 -1.54
117.0699 C9H9+ 1 117.0699 -0.06
119.0493 C8H7O+ 1 119.0491 1.33
119.0856 C9H11+ 1 119.0855 0.78
121.0649 C8H9O+ 1 121.0648 0.73
121.1012 C9H13+ 1 121.1012 0.6
123.0605 C8H8F+ 1 123.0605 0.2
123.0805 C8H11O+ 1 123.0804 0.48
125.0597 C7H9O2+ 1 125.0597 0.19
125.096 C8H13O+ 1 125.0961 -0.57
128.0622 C10H8+ 1 128.0621 1.08
129.0699 C10H9+ 1 129.0699 0.18
131.0856 C10H11+ 1 131.0855 0.86
133.0649 C9H9O+ 1 133.0648 0.59
133.1013 C10H13+ 1 133.1012 1.08
135.0805 C9H11O+ 1 135.0804 0.21
135.1169 C10H15+ 1 135.1168 0.76
137.0597 C8H9O2+ 1 137.0597 -0.34
137.0762 C9H10F+ 1 137.0761 0.4
137.096 C9H13O+ 1 137.0961 -0.3
139.0754 C8H11O2+ 1 139.0754 0.53
141.0699 C11H9+ 1 141.0699 -0.05
142.0777 C11H10+ 1 142.0777 0.06
143.0857 C11H11+ 1 143.0855 1.28
145.0649 C10H9O+ 1 145.0648 0.4
145.1013 C11H13+ 1 145.1012 0.85
146.0729 C10H10O+ 1 146.0726 2.22
147.0805 C10H11O+ 1 147.0804 0.47
147.1168 C11H15+ 1 147.1168 0.02
149.0602 C9H9O2+ 2 149.0597 3.65
149.0964 C10H13O+ 1 149.0961 1.8
151.0755 C9H11O2+ 1 151.0754 1.09
153.0702 C12H9+ 1 153.0699 1.98
153.0909 C9H13O2+ 1 153.091 -0.69
155.0855 C12H11+ 1 155.0855 0.02
156.0935 C12H12+ 1 156.0934 1.27
157.0649 C11H9O+ 1 157.0648 0.82
157.1013 C12H13+ 1 157.1012 0.59
158.0725 C11H10O+ 1 158.0726 -0.55
159.0805 C11H11O+ 1 159.0804 0.24
159.1167 C12H15+ 1 159.1168 -0.48
161.0961 C11H13O+ 1 161.0961 0.24
162.1036 C11H14O+ 1 162.1039 -1.71
163.0755 C10H11O2+ 1 163.0754 0.76
163.0916 C11H12F+ 1 163.0918 -0.83
163.1117 C11H15O+ 1 163.1117 -0.13
165.07 C13H9+ 1 165.0699 0.57
165.0911 C10H13O2+ 1 165.091 0.69
165.1073 C11H14F+ 1 165.1074 -0.64
166.0782 C13H10+ 2 166.0777 2.88
167.0858 C13H11+ 1 167.0855 1.7
168.0938 C13H12+ 2 168.0934 2.37
169.1011 C13H13+ 1 169.1012 -0.28
170.1095 C13H14+ 2 170.109 2.93
171.0803 C12H11O+ 1 171.0804 -1.12
171.1168 C13H15+ 1 171.1168 -0.27
173.0961 C12H13O+ 1 173.0961 0.11
173.1324 C13H17+ 1 173.1325 -0.56
175.0753 C11H11O2+ 1 175.0754 -0.49
175.0918 C12H12F+ 1 175.0918 0.54
175.1117 C12H15O+ 1 175.1117 -0.35
177.091 C11H13O2+ 1 177.091 -0.2
179.0856 C14H11+ 1 179.0855 0.52
180.0933 C14H12+ 1 180.0934 -0.4
181.102 C11H14FO+ 2 181.1023 -1.6
182.1092 C14H14+ 1 182.109 0.92
183.0806 C13H11O+ 1 183.0804 0.7
183.117 C14H15+ 1 183.1168 0.73
185.0962 C13H13O+ 1 185.0961 0.48
185.1326 C14H17+ 1 185.1325 0.5
187.0752 C12H11O2+ 1 187.0754 -0.62
187.1119 C13H15O+ 1 187.1117 1.06
189.0911 C12H13O2+ 1 189.091 0.34
189.1275 C13H17O+ 1 189.1274 0.47
191.0863 C15H11+ 2 191.0855 3.84
191.1068 C12H15O2+ 1 191.1067 0.6
193.1013 C15H13+ 1 193.1012 0.48
194.1089 C15H14+ 1 194.109 -0.42
195.1167 C15H15+ 1 195.1168 -0.45
196.1244 C15H16+ 1 196.1247 -1.39
197.0961 C14H13O+ 1 197.0961 0.25
197.1323 C15H17+ 1 197.1325 -0.9
198.104 C14H14O+ 1 198.1039 0.22
199.1118 C14H15O+ 1 199.1117 0.09
199.1479 C15H19+ 1 199.1481 -1.39
201.0915 C13H13O2+ 2 201.091 2.56
201.1272 C14H17O+ 1 201.1274 -1.05
203.0863 C16H11+ 2 203.0855 3.86
203.1065 C13H15O2+ 1 203.1067 -0.82
205.0865 C12H13O3+ 2 205.0859 3.07
205.1015 C16H13+ 2 205.1012 1.67
205.1225 C13H17O2+ 2 205.1223 0.75
206.1089 C16H14+ 1 206.109 -0.35
207.1016 C12H15O3+ 1 207.1016 0.19
207.117 C16H15+ 2 207.1168 0.69
208.1246 C16H16+ 1 208.1247 -0.35
209.0961 C15H13O+ 1 209.0961 0.14
209.1326 C16H17+ 2 209.1325 0.54
210.1041 C15H14O+ 2 210.1039 1.02
211.1119 C15H15O+ 2 211.1117 0.51
211.1482 C16H19+ 2 211.1481 0.58
213.1276 C15H17O+ 2 213.1274 0.79
213.1637 C16H21+ 1 213.1638 -0.27
215.086 C17H11+ 2 215.0855 2.25
215.1072 C14H15O2+ 2 215.1067 2.44
215.1429 C15H19O+ 1 215.143 -0.89
217.1017 C17H13+ 2 217.1012 2.55
217.1226 C14H17O2+ 2 217.1223 1.31
218.1094 C17H14+ 2 218.109 2.01
219.1013 C13H15O3+ 1 219.1016 -1.33
219.1168 C17H15+ 1 219.1168 -0.03
220.1249 C17H16+ 2 220.1247 1.31
221.0963 C16H13O+ 2 221.0961 0.94
221.1326 C17H17+ 2 221.1325 0.56
222.1409 C17H18+ 2 222.1403 2.6
223.1118 C16H15O+ 2 223.1117 0.31
223.1482 C17H19+ 2 223.1481 0.24
224.1197 C16H16O+ 2 224.1196 0.64
225.1273 C16H17O+ 1 225.1274 -0.45
225.1638 C17H21+ 2 225.1638 0.32
226.135 C16H18O+ 1 226.1352 -0.96
227.1066 C15H15O2+ 1 227.1067 -0.16
227.1428 C16H19O+ 1 227.143 -0.89
229.1219 C15H17O2+ 1 229.1223 -1.69
229.1589 C16H21O+ 2 229.1587 0.73
231.1383 C15H19O2+ 2 231.138 1.31
232.1245 C18H16+ 1 232.1247 -0.53
233.1325 C18H17+ 2 233.1325 0.01
234.1042 C17H14O+ 2 234.1039 1.04
235.1118 C17H15O+ 2 235.1117 0.04
235.1479 C18H19+ 1 235.1481 -0.8
237.1274 C17H17O+ 2 237.1274 -0.01
237.1637 C18H21+ 1 237.1638 -0.33
238.1732 C15H23FO+ 1 238.1727 1.91
239.143 C17H19O+ 2 239.143 -0.13
241.1224 C16H17O2+ 2 241.1223 0.18
241.1585 C17H21O+ 1 241.1587 -0.63
242.1664 C17H22O+ 1 242.1665 -0.56
243.1381 C16H19O2+ 2 243.138 0.71
245.1325 C19H17+ 2 245.1325 -0.11
245.153 C16H21O2+ 1 245.1536 -2.6
246.1404 C19H18+ 2 246.1403 0.2
247.1481 C19H19+ 2 247.1481 -0.11
248.1556 C19H20+ 1 248.156 -1.58
249.1274 C18H17O+ 2 249.1274 -0.13
249.1634 C19H21+ 1 249.1638 -1.43
250.1349 C18H18O+ 1 250.1352 -1.27
251.107 C17H15O2+ 2 251.1067 1.29
251.143 C18H19O+ 2 251.143 -0.25
251.1797 C19H23+ 2 251.1794 1.25
252.1505 C18H20O+ 1 252.1509 -1.49
253.1591 C18H21O+ 2 253.1587 1.45
255.1378 C17H19O2+ 1 255.138 -0.81
255.1744 C18H23O+ 2 255.1743 0.38
256.1245 C20H16+ 1 256.1247 -0.67
256.1823 C18H24O+ 2 256.1822 0.32
257.1536 C17H21O2+ 2 257.1536 -0.06
258.1615 C17H22O2+ 2 258.1614 0.19
259.1128 C19H15O+ 2 259.1117 4.01
259.1489 C17H20FO+ 2 259.1493 -1.54
261.1277 C19H17O+ 2 261.1274 1.3
261.1503 C13H22FO4+ 1 261.1497 2.55
261.1642 C20H21+ 2 261.1638 1.58
263.1431 C19H19O+ 2 263.143 0.15
264.1506 C19H20O+ 1 264.1509 -0.86
265.1587 C19H21O+ 2 265.1587 0.11
266.1667 C19H22O+ 2 266.1665 0.76
267.1375 C18H19O2+ 1 267.138 -1.6
267.1743 C19H23O+ 2 267.1743 -0.08
269.1538 C18H21O2+ 2 269.1536 0.79
269.1903 C19H25O+ 2 269.19 1.18
270.1612 C18H22O2+ 1 270.1614 -0.78
271.1489 C21H19+ 2 271.1481 2.74
274.1356 C20H18O+ 2 274.1352 1.25
277.1587 C20H21O+ 2 277.1587 0.07
279.1385 C19H19O2+ 2 279.138 2.02
279.1746 C20H23O+ 2 279.1743 0.85
281.1539 C19H21O2+ 2 281.1536 1.08
282.1614 C19H22O2+ 2 282.1614 -0.15
283.1693 C19H23O2+ 2 283.1693 0.12
284.1769 C19H24O2+ 2 284.1771 -0.46
285.1483 C18H21O3+ 2 285.1485 -0.88
285.1641 C19H22FO+ 2 285.1649 -2.88
285.1846 C19H25O2+ 1 285.1849 -1
289.1589 C21H21O+ 2 289.1587 0.65
292.1457 C20H20O2+ 2 292.1458 -0.18
294.161 C20H22O2+ 1 294.1614 -1.33
295.1692 C20H23O2+ 2 295.1693 -0.06
297.1852 C20H25O2+ 2 297.1849 0.85
299.1644 C19H23O3+ 2 299.1642 0.8
299.1805 C20H24FO+ 2 299.1806 -0.3
303.1752 C19H24FO2+ 2 303.1755 -1.07
307.1692 C21H23O2+ 2 307.1693 -0.02
310.1565 C20H22O3+ 2 310.1563 0.37
313.1803 C20H25O3+ 2 313.1798 1.56
315.1761 C20H24FO2+ 1 315.1755 1.95
325.1799 C21H25O3+ 2 325.1798 0.21
327.1751 C21H24FO2+ 1 327.1755 -1.02
341.1757 C18H26FO5+ 2 341.1759 -0.46
343.1907 C21H27O4+ 2 343.1904 0.89
345.1869 C21H26FO3+ 1 345.186 2.35
361.2009 C21H29O5+ 2 361.201 -0.11
367.1902 C23H27O4+ 2 367.1904 -0.45
385.2008 C23H29O5+ 2 385.201 -0.34
423.2188 C23H32FO6+ 1 423.2177 2.38
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
61.0285 968943.8 123
67.0542 360590.8 45
69.0336 413339.6 52
69.07 269853.4 34
71.0492 231240.3 29
79.0542 532621.8 67
81.0335 105146.6 13
81.07 836430.3 106
83.0492 1172357.2 149
85.0649 88130 11
91.0543 676553.8 86
93.0699 1510505.3 192
95.0492 529098 67
95.0855 847864.1 108
97.0649 2570153.3 327
99.0441 469620.3 59
101.0234 1642077 209
101.0398 1029832.2 131
103.0392 110843.1 14
103.0542 74774.3 9
105.0699 2096928.9 267
107.0491 275393.9 35
107.0856 1085506.2 138
109.0649 690654.3 88
109.1013 115589 14
111.0441 113049 14
111.0805 293350 37
115.0391 243758.7 31
115.0541 61013.8 7
117.0699 553235.7 70
119.0493 197432.5 25
119.0856 2122225.2 270
121.0649 4076943.2 519
121.1012 349820.3 44
123.0605 214487.4 27
123.0805 2188254.3 278
125.0597 332788.6 42
125.096 62168.5 7
128.0622 217564.6 27
129.0699 555285.6 70
131.0856 1899175.9 242
133.0649 691752.6 88
133.1013 1216919.7 155
135.0805 2156796.6 274
135.1169 112081.6 14
137.0597 223593.5 28
137.0762 121159.6 15
137.096 719365.4 91
139.0754 418573.2 53
141.0699 298091.4 37
142.0777 269422 34
143.0857 3737670.7 476
145.0649 477877.2 60
145.1013 2130824.9 271
146.0729 53190.1 6
147.0805 2466887.2 314
147.1168 226278.5 28
149.0602 57491.1 7
149.0964 819728.1 104
151.0755 267417.9 34
153.0702 93537.3 11
153.0909 281106.9 35
155.0855 1504407.3 191
156.0935 79030.2 10
157.0649 252404.3 32
157.1013 2592214.2 330
158.0725 62500.3 7
159.0805 1927952.2 245
159.1167 1057239.1 134
161.0961 3542179.2 451
162.1036 117500.5 14
163.0755 651280.8 82
163.0916 249736.3 31
163.1117 2558466.6 326
165.07 218129.6 27
165.0911 109047.5 13
165.1073 311901.8 39
166.0782 104348.9 13
167.0858 557593.8 71
168.0938 65374.8 8
169.1011 1996492.2 254
170.1095 65519 8
171.0803 1041878.5 132
171.1168 1024756.4 130
173.0961 1970495.9 251
173.1324 211587.1 26
175.0753 74598.8 9
175.0918 100734.1 12
175.1117 1112586.2 141
177.091 212050.6 27
179.0856 344203 43
180.0933 103456.5 13
181.102 6353470 809
182.1092 320932.3 40
183.0806 452800 57
183.117 2312222.5 294
185.0962 1723987.6 219
185.1326 1041315.9 132
187.0752 125745.1 16
187.1119 1011777.7 128
189.0911 2492121.8 317
189.1275 357677.7 45
191.0863 69791 8
191.1068 290539.3 37
193.1013 894930.1 114
194.1089 114416.9 14
195.1167 2368350 301
196.1244 244593.9 31
197.0961 841073.1 107
197.1323 3489069.1 444
198.104 110786.4 14
199.1118 1451412.8 184
199.1479 718541.2 91
201.0915 477136.9 60
201.1272 646670.1 82
203.0863 91078.4 11
203.1065 658687.3 83
205.0865 126098.6 16
205.1015 535431.1 68
205.1225 90666.1 11
206.1089 678004.8 86
207.1016 252432.4 32
207.117 1396414.9 177
208.1246 276932.9 35
209.0961 416887.3 53
209.1326 1451185.9 184
210.1041 77067.7 9
211.1119 1771163.2 225
211.1482 1048224.9 133
213.1276 1764053 224
213.1637 124682.9 15
215.086 60454.5 7
215.1072 195278.4 24
215.1429 399881.5 50
217.1017 104480.3 13
217.1226 205508.7 26
218.1094 76414.4 9
219.1013 60261.8 7
219.1168 755230.2 96
220.1249 77335.2 9
221.0963 220681.2 28
221.1326 2600416.7 331
222.1409 147400 18
223.1118 1242958.1 158
223.1482 1707997.6 217
224.1197 415495.7 52
225.1273 1225623.6 156
225.1638 845966.6 107
226.135 63511.4 8
227.1066 108902.1 13
227.1428 746367.8 95
229.1219 476650.9 60
229.1589 211742.5 26
231.1383 69278.7 8
232.1245 322835.2 41
233.1325 447191 56
234.1042 55744.3 7
235.1118 220013.2 28
235.1479 558242.7 71
237.1274 1257543.5 160
237.1637 986810.9 125
238.1732 65185.8 8
239.143 7839231.3 999
241.1224 830126.9 105
241.1585 1624045.8 206
242.1664 73021.6 9
243.1381 624321.9 79
245.1325 530387.9 67
245.153 63717.6 8
246.1404 263447.3 33
247.1481 1789498.4 228
248.1556 68446.5 8
249.1274 559737.9 71
249.1634 452005.2 57
250.1349 113523 14
251.107 56983.3 7
251.143 950186.6 121
251.1797 94957.8 12
252.1505 192664.5 24
253.1591 658346.3 83
255.1378 655497.9 83
255.1744 495377.8 63
256.1245 59428 7
256.1823 125645.7 16
257.1536 1496450.7 190
258.1615 518208.6 66
259.1128 74180.6 9
259.1489 361491.4 46
261.1277 75280.2 9
261.1503 128523.3 16
261.1642 668453.9 85
263.1431 471906.5 60
264.1506 257180.9 32
265.1587 3235243.4 412
266.1667 803875.5 102
267.1375 470857.8 60
267.1743 1559994.2 198
269.1538 741170.6 94
269.1903 65724.2 8
270.1612 76830.8 9
271.1489 104443.1 13
274.1356 99767.6 12
277.1587 248059.5 31
279.1385 354534.4 45
279.1746 1264264.3 161
281.1539 357489.8 45
282.1614 85201 10
283.1693 1630897.1 207
284.1769 1734130.3 220
285.1483 277698.2 35
285.1641 75023 9
285.1846 562868 71
289.1589 807867.3 102
292.1457 95107 12
294.161 112008.8 14
295.1692 705574.9 89
297.1852 477807.3 60
299.1644 940027.7 119
299.1805 96488.7 12
303.1752 78172.5 9
307.1692 1610968.5 205
310.1565 226568.4 28
313.1803 380621.2 48
315.1761 94107.1 11
325.1799 2293755.9 292
327.1751 77114.4 9
341.1757 113099.7 14
343.1907 1630857 207
345.1869 56014.1 7
361.2009 80582.5 10
367.1902 113479.1 14
385.2008 77453.8 9
423.2188 515098.4 65
//
