ACCESSION: MSBNK-Eawag-EQ324002
RECORD_TITLE: Fludrocortisone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-00di-0595600000-86daca9b1b33ddb85f99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0285 C2H5O2+ 1 61.0284 1.38
69.0337 C4H5O+ 1 69.0335 2.45
69.0699 C5H9+ 1 69.0699 0.63
71.0491 C4H7O+ 1 71.0491 -0.44
79.0544 C6H7+ 1 79.0542 1.94
81.0699 C6H9+ 1 81.0699 0.41
83.0493 C5H7O+ 1 83.0491 1.31
85.0648 C5H9O+ 1 85.0648 0.1
91.0541 C7H7+ 1 91.0542 -1.61
93.07 C7H9+ 1 93.0699 0.89
95.0491 C6H7O+ 1 95.0491 0.09
95.0856 C7H11+ 1 95.0855 0.45
97.0648 C6H9O+ 1 97.0648 0.19
99.0441 C5H7O2+ 1 99.0441 0.14
101.0234 C4H5O3+ 1 101.0233 0.69
101.0398 C5H6FO+ 1 101.0397 1.19
105.07 C8H9+ 1 105.0699 0.7
107.0493 C7H7O+ 1 107.0491 1.02
107.0855 C8H11+ 1 107.0855 0.22
109.0648 C7H9O+ 1 109.0648 -0.1
111.0804 C7H11O+ 1 111.0804 -0.28
115.0388 C5H7O3+ 1 115.039 -1.83
117.07 C9H9+ 1 117.0699 1.14
119.0854 C9H11+ 1 119.0855 -1.06
121.0648 C8H9O+ 1 121.0648 0.32
121.1011 C9H13+ 1 121.1012 -0.8
123.0605 C8H8F+ 1 123.0605 0.53
123.0804 C8H11O+ 1 123.0804 -0.26
125.0596 C7H9O2+ 1 125.0597 -0.85
125.0963 C8H13O+ 1 125.0961 1.43
129.0697 C10H9+ 1 129.0699 -1.45
131.0856 C10H11+ 1 131.0855 0.63
133.065 C9H9O+ 1 133.0648 1.57
133.1013 C10H13+ 1 133.1012 0.7
135.0804 C9H11O+ 1 135.0804 -0.38
135.1171 C10H15+ 1 135.1168 2.24
137.0596 C8H9O2+ 1 137.0597 -0.92
137.0961 C9H13O+ 1 137.0961 0.06
139.0751 C8H11O2+ 1 139.0754 -1.77
141.0697 C11H9+ 1 141.0699 -0.97
143.0857 C11H11+ 1 143.0855 0.93
145.065 C10H9O+ 1 145.0648 1.58
145.1013 C11H13+ 1 145.1012 0.92
147.0805 C10H11O+ 1 147.0804 0.53
147.1168 C11H15+ 1 147.1168 -0.25
149.0963 C10H13O+ 1 149.0961 1.47
151.0757 C9H11O2+ 1 151.0754 2.28
153.0909 C9H13O2+ 1 153.091 -0.63
155.0855 C12H11+ 1 155.0855 -0.37
157.1012 C12H13+ 1 157.1012 0.27
159.0802 C11H11O+ 1 159.0804 -1.33
159.117 C12H15+ 1 159.1168 0.77
161.0961 C11H13O+ 1 161.0961 -0.01
163.0755 C10H11O2+ 1 163.0754 0.76
163.1118 C11H15O+ 1 163.1117 0.3
165.0909 C10H13O2+ 1 165.091 -0.34
165.1071 C11H14F+ 1 165.1074 -2.03
167.0855 C13H11+ 1 167.0855 -0.34
169.101 C13H13+ 1 169.1012 -1.05
171.0803 C12H11O+ 1 171.0804 -0.65
171.1168 C13H15+ 1 171.1168 0.08
173.096 C12H13O+ 1 173.0961 -0.7
175.0752 C11H11O2+ 1 175.0754 -0.66
175.1119 C12H15O+ 1 175.1117 0.73
179.1068 C11H15O2+ 1 179.1067 0.86
181.1022 C11H14FO+ 1 181.1023 -0.88
183.0803 C13H11O+ 1 183.0804 -1.05
183.1019 C10H15O3+ 2 183.1016 1.53
183.117 C14H15+ 1 183.1168 0.84
185.0962 C13H13O+ 1 185.0961 0.42
185.1324 C14H17+ 1 185.1325 -0.25
187.0751 C12H11O2+ 1 187.0754 -1.21
187.1118 C13H15O+ 1 187.1117 0.42
189.091 C12H13O2+ 1 189.091 0.13
189.1276 C13H17O+ 2 189.1274 1.31
191.107 C12H15O2+ 2 191.1067 1.64
193.1012 C15H13+ 1 193.1012 0.07
195.1168 C15H15+ 1 195.1168 -0.04
197.0962 C14H13O+ 1 197.0961 0.55
197.1322 C15H17+ 1 197.1325 -1.15
199.1115 C14H15O+ 1 199.1117 -1.01
199.1479 C15H19+ 1 199.1481 -1.14
201.091 C13H13O2+ 1 201.091 0.12
201.1273 C14H17O+ 1 201.1274 -0.7
203.1064 C13H15O2+ 1 203.1067 -1.06
205.086 C12H13O3+ 1 205.0859 0.34
205.1017 C16H13+ 2 205.1012 2.45
205.1223 C13H17O2+ 1 205.1223 -0.23
207.1019 C12H15O3+ 2 207.1016 1.83
207.1174 C16H15+ 2 207.1168 2.91
209.0961 C15H13O+ 1 209.0961 0.09
209.1326 C16H17+ 2 209.1325 0.49
210.1044 C15H14O+ 2 210.1039 2.44
211.1115 C15H15O+ 1 211.1117 -0.95
211.1482 C16H19+ 2 211.1481 0.54
213.1274 C15H17O+ 1 213.1274 -0.15
215.1067 C14H15O2+ 1 215.1067 -0.03
215.1428 C15H19O+ 1 215.143 -1.31
217.1224 C14H17O2+ 2 217.1223 0.34
219.1168 C17H15+ 1 219.1168 0.06
221.1324 C17H17+ 1 221.1325 -0.17
223.1117 C16H15O+ 1 223.1117 -0.23
223.1482 C17H19+ 2 223.1481 0.46
224.1191 C16H16O+ 1 224.1196 -2.22
225.1276 C16H17O+ 2 225.1274 0.79
225.1635 C17H21+ 1 225.1638 -1.28
227.1065 C15H15O2+ 1 227.1067 -0.82
227.1428 C16H19O+ 1 227.143 -0.89
229.1224 C15H17O2+ 2 229.1223 0.32
229.1582 C16H21O+ 1 229.1587 -2.32
231.1172 C18H15+ 2 231.1168 1.7
232.1244 C18H16+ 1 232.1247 -0.91
233.1325 C18H17+ 2 233.1325 0.1
235.1482 C18H19+ 2 235.1481 0.14
237.1272 C17H17O+ 1 237.1274 -0.81
237.1635 C18H21+ 1 237.1638 -1.17
239.143 C17H19O+ 1 239.143 -0.26
241.1222 C16H17O2+ 1 241.1223 -0.32
241.1584 C17H21O+ 1 241.1587 -1.13
243.138 C16H19O2+ 2 243.138 0.06
245.1186 C12H18FO4+ 1 245.1184 0.84
245.1329 C19H17+ 2 245.1325 1.6
245.1536 C16H21O2+ 2 245.1536 -0.11
247.1344 C12H20FO4+ 1 247.134 1.4
247.1481 C19H19+ 2 247.1481 -0.19
248.1556 C19H20+ 1 248.156 -1.3
249.1274 C18H17O+ 2 249.1274 -0.13
249.1638 C19H21+ 2 249.1638 -0.03
251.1428 C18H19O+ 1 251.143 -1.08
251.1796 C19H23+ 2 251.1794 0.65
253.1227 C17H17O2+ 2 253.1223 1.63
253.1587 C18H21O+ 2 253.1587 0.07
255.1379 C17H19O2+ 2 255.138 -0.18
255.1742 C18H23O+ 1 255.1743 -0.63
256.1251 C20H16+ 2 256.1247 1.83
257.1536 C17H21O2+ 2 257.1536 -0.18
258.1605 C17H22O2+ 1 258.1614 -3.69
261.1274 C19H17O+ 2 261.1274 0.03
261.1488 C13H22FO4+ 2 261.1497 -3.46
261.1637 C20H21+ 2 261.1638 -0.45
263.1431 C19H19O+ 2 263.143 0.18
264.1509 C19H20O+ 2 264.1509 0.24
265.1586 C19H21O+ 2 265.1587 -0.38
267.1382 C18H19O2+ 2 267.138 0.8
267.1744 C19H23O+ 2 267.1743 0.22
269.1534 C18H21O2+ 1 269.1536 -0.88
271.1481 C21H19+ 2 271.1481 -0.21
277.1586 C20H21O+ 2 277.1587 -0.22
279.1383 C19H19O2+ 2 279.138 1.3
279.1744 C20H23O+ 2 279.1743 0.32
281.1533 C19H21O2+ 1 281.1536 -1.13
283.1691 C19H23O2+ 2 283.1693 -0.62
284.1772 C19H24O2+ 2 284.1771 0.52
285.148 C18H21O3+ 1 285.1485 -1.83
285.1652 C19H22FO+ 2 285.1649 0.84
285.1847 C19H25O2+ 2 285.1849 -0.65
287.1804 C19H24FO+ 2 287.1806 -0.73
289.1586 C21H21O+ 2 289.1587 -0.25
292.1454 C20H20O2+ 1 292.1458 -1.17
294.1623 C20H22O2+ 2 294.1614 2.92
295.1692 C20H23O2+ 2 295.1693 -0.06
297.1497 C16H22FO4+ 2 297.1497 0.22
297.185 C20H25O2+ 2 297.1849 0.48
299.1641 C19H23O3+ 2 299.1642 -0.24
299.1803 C20H24FO+ 2 299.1806 -0.94
301.1796 C19H25O3+ 2 301.1798 -0.73
303.1753 C19H24FO2+ 2 303.1755 -0.54
305.191 C19H26FO2+ 2 305.1911 -0.38
307.1693 C21H23O2+ 2 307.1693 0.24
309.1655 C21H22FO+ 1 309.1649 1.91
313.1796 C20H25O3+ 2 313.1798 -0.87
315.1757 C20H24FO2+ 2 315.1755 0.72
315.1961 C17H28FO4+ 2 315.1966 -1.63
317.1912 C20H26FO2+ 2 317.1911 0.33
319.1706 C19H24FO3+ 2 319.1704 0.66
325.1799 C21H25O3+ 2 325.1798 0.12
327.1755 C21H24FO2+ 1 327.1755 -0.01
333.1857 C20H26FO3+ 2 333.186 -1.11
341.1749 C21H25O4+ 2 341.1747 0.57
342.1824 C21H26O4+ 2 342.1826 -0.53
343.1905 C21H27O4+ 2 343.1904 0.39
345.1868 C21H26FO3+ 1 345.186 2.09
349.1799 C23H25O3+ 2 349.1798 0.25
357.2066 C22H29O4+ 2 357.206 1.47
361.2011 C21H29O5+ 2 361.201 0.33
363.1973 C21H28FO4+ 1 363.1966 1.83
367.1909 C23H27O4+ 2 367.1904 1.51
385.2013 C23H29O5+ 2 385.201 0.96
403.212 C23H31O6+ 1 403.2115 1.13
405.2079 C23H30FO5+ 1 405.2072 1.66
423.2181 C23H32FO6+ 1 423.2177 0.8
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
61.0285 763609.4 15
69.0337 64046.3 1
69.0699 93528 1
71.0491 79018.6 1
79.0544 75822.4 1
81.0699 286676.2 5
83.0493 384808.5 7
85.0648 80048.4 1
91.0541 71169.4 1
93.07 560439.6 11
95.0491 212248.1 4
95.0856 402281.9 8
97.0648 1185312.7 23
99.0441 338417.2 6
101.0234 2613834.7 52
101.0398 403083.7 8
105.07 533168.6 10
107.0493 61034.4 1
107.0855 315926.6 6
109.0648 447232.2 8
111.0804 75856.2 1
115.0388 68343.8 1
117.07 71129.7 1
119.0854 480894.1 9
121.0648 2014652.1 40
121.1011 147462.2 2
123.0605 112082.6 2
123.0804 1092729.3 21
125.0596 66018.7 1
125.0963 56378 1
129.0697 58504.3 1
131.0856 591720.5 11
133.065 413262.4 8
133.1013 304900 6
135.0804 1142013.3 22
135.1171 70385.2 1
137.0596 81713.8 1
137.0961 502603.4 10
139.0751 103568.9 2
141.0697 68838.5 1
143.0857 1096320.7 21
145.065 84788.5 1
145.1013 967286.5 19
147.0805 1395280.7 27
147.1168 79082 1
149.0963 527628.1 10
151.0757 73881 1
153.0909 234889.1 4
155.0855 387815.1 7
157.1012 863414.9 17
159.0802 673905.5 13
159.117 381536.4 7
161.0961 1859942 37
163.0755 393240.3 7
163.1118 1595901.8 31
165.0909 309549.7 6
165.1071 512387.1 10
167.0855 111335 2
169.101 518437.8 10
171.0803 715710 14
171.1168 690075.6 13
173.096 1035097.4 20
175.0752 52983.6 1
175.1119 477459.9 9
179.1068 60461.3 1
181.1022 4110688.6 82
183.0803 96444.8 1
183.1019 66294.3 1
183.117 820388.4 16
185.0962 1107283.7 22
185.1324 419771.1 8
187.0751 73642.3 1
187.1118 616483.6 12
189.091 1703096.8 34
189.1276 443363.2 8
191.107 247273.5 4
193.1012 114641.4 2
195.1168 1009927.1 20
197.0962 611151.1 12
197.1322 1059250.2 21
199.1115 901830.5 18
199.1479 197063.5 3
201.091 237371.8 4
201.1273 446270.6 8
203.1064 815964.8 16
205.086 62830.9 1
205.1017 236576.4 4
205.1223 60227.5 1
207.1019 103776.2 2
207.1174 664400.8 13
209.0961 284188.7 5
209.1326 700347.8 13
210.1044 63114.1 1
211.1115 907313.8 18
211.1482 850983.6 16
213.1274 2220417.4 44
215.1067 86406 1
215.1428 246732.3 4
217.1224 639022.2 12
219.1168 310621.5 6
221.1324 2407560.4 48
223.1117 852773.3 17
223.1482 1108790.2 22
224.1191 73035.7 1
225.1276 755067.1 15
225.1635 460053.4 9
227.1065 83442.2 1
227.1428 894517.1 17
229.1224 619164.6 12
229.1582 99592.2 1
231.1172 218955 4
232.1244 93295.1 1
233.1325 231600.4 4
235.1482 355887.9 7
237.1272 1311696.8 26
237.1635 655273.9 13
239.143 10042340.5 200
241.1222 882930.1 17
241.1584 1532932.5 30
243.138 659482.1 13
245.1186 58296.6 1
245.1329 417127.9 8
245.1536 118507.6 2
247.1344 113328.7 2
247.1481 1983604.8 39
248.1556 63005.4 1
249.1274 713432.8 14
249.1638 481182.9 9
251.1428 544605.7 10
251.1796 235308.1 4
253.1227 140390.1 2
253.1587 336784 6
255.1379 1322706.2 26
255.1742 356476.6 7
256.1251 62867.6 1
257.1536 2997471.3 59
258.1605 59723.7 1
261.1274 98716.9 1
261.1488 289220.7 5
261.1637 1191203 23
263.1431 764169.4 15
264.1509 111082.2 2
265.1586 4914288.9 98
267.1382 728784.4 14
267.1744 2938144.3 58
269.1534 214601 4
271.1481 520875.1 10
277.1586 422183.6 8
279.1383 219424.1 4
279.1744 2673236.9 53
281.1533 417423.2 8
283.1691 3137826.9 62
284.1772 1018247.4 20
285.148 250124.7 4
285.1652 538838.5 10
285.1847 1238033.8 24
287.1804 301509.3 6
289.1586 2361419.7 47
292.1454 99580.4 1
294.1623 81414.6 1
295.1692 1303519.6 26
297.1497 116374.5 2
297.185 1226659.3 24
299.1641 689293.8 13
299.1803 160753.5 3
301.1796 595420.2 11
303.1753 84158.5 1
305.191 209664.4 4
307.1693 6810916.9 136
309.1655 215494.2 4
313.1796 1306904.9 26
315.1757 284734.7 5
315.1961 363423.3 7
317.1912 103122.9 2
319.1706 66411.4 1
325.1799 11211226.9 223
327.1755 912626 18
333.1857 235884.3 4
341.1749 722386.8 14
342.1824 276782.5 5
343.1905 10789025.6 215
345.1868 1027063.6 20
349.1799 253836.4 5
357.2066 225228.6 4
361.2011 885452.5 17
363.1973 633274.9 12
367.1909 1583239.7 31
385.2013 3027015 60
403.212 1174907.4 23
405.2079 472953.3 9
423.2181 50026401.6 999
//
