ACCESSION: MSBNK-Athens_Univ-AU282303
RECORD_TITLE: Flumethasone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2823
CH$NAME: Flumethasone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28F2O5
CH$EXACT_MASS: 410.1904804
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS
2135-17-3
CH$LINK: CHEBI
34764
CH$LINK: KEGG
D04208
CH$LINK: PUBCHEM
CID:16490
CH$LINK: INCHIKEY
WXURHACBFYSXBI-GQKYHHCASA-N
CH$LINK: CHEMSPIDER
15632
CH$LINK: COMPTOX
DTXSID2045365
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.306 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 411.1966
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fg9-0590000000-c093cef0b7c408fb4dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0553 C6H8FO+ 3 115.0554 -0.77
119.0851 C9H11+ 3 119.0855 -3.21
121.0641 C8H9O+ 3 121.0648 -5.95
122.0684 C7[13]CH9O+ 1 122.0687 -2.18
123.0806 C8H11O+ 3 123.0804 0.95
125.0597 C7H9O2+ 3 125.0597 -0.34
128.0612 C10H8+ 3 128.0621 -6.72
129.07 C10H9+ 3 129.0699 1.17
131.084 C10H11+ 2 131.0855 -11.51
133.0635 C9H9O+ 2 133.0648 -9.67
133.0998 C10H13+ 2 133.1012 -10.36
135.041 C8H7O2+ 1 135.0441 -22.59
135.0792 C9H11O+ 2 135.0804 -9.03
136.0827 C8[13]CH11O+ 1 136.0843 -11.85
137.0591 C8H9O2+ 3 137.0597 -4.62
137.0745 C9H10F+ 2 137.0761 -11.7
137.0963 C9H13O+ 3 137.0961 1.8
139.0545 C11H7+ 3 139.0542 2.26
139.0912 C9H12F+ 2 139.0918 -3.88
141.0701 C11H9+ 3 141.0699 1.48
143.0847 C11H11+ 3 143.0855 -5.45
145.0636 C10H9O+ 3 145.0648 -8.19
145.099 C11H13+ 2 145.1012 -15.11
147.0796 C10H11O+ 3 147.0804 -5.81
148.0824 C9[13]CH11O+ 1 148.0843 -12.87
149.0745 C10H10F+ 2 149.0761 -11.06
149.0947 C10H13O+ 3 149.0961 -9.46
151.0726 C9H11O2+ 1 151.0754 -18.54
151.0915 C10H12F+ 2 151.0918 -1.61
153.0711 C9H10FO+ 3 153.071 0.25
153.0902 C9H13O2+ 3 153.091 -5.4
155.0853 C12H11+ 3 155.0855 -1.53
158.0708 C11H10O+ 2 158.0726 -11.64
159.08 C11H11O+ 3 159.0804 -2.64
159.1155 C12H15+ 3 159.1168 -8.64
160.082 C10[13]CH11O+ 1 160.0843 -14.5
161.0601 C10H9O2+ 3 161.0597 2.6
161.0765 C11H10F+ 2 161.0761 2.59
161.0947 C11H13O+ 3 161.0961 -8.62
163.0737 C10H11O2+ 3 163.0754 -10.43
163.0898 C11H12F+ 2 163.0918 -11.84
163.1101 C11H15O+ 3 163.1117 -10.17
165.0708 C10H10FO+ 3 165.071 -1.49
165.0892 C10H13O2+ 3 165.091 -11.14
165.1074 C11H14F+ 2 165.1074 -0.02
167.0848 C13H11+ 3 167.0855 -4.47
169.0644 C12H9O+ 3 169.0648 -2.27
169.0988 C13H13+ 2 169.1012 -14.32
170.0685 C12H10O+ 1 170.0726 -24.13
171.0795 C12H11O+ 3 171.0804 -5.25
172.0829 C11[13]CH11O+ 1 172.0843 -8.4
173.0608 C8H10FO3+ 3 173.0608 -0.48
173.0942 C12H13O+ 3 173.0961 -10.89
175.075 C11H11O2+ 3 175.0754 -2.06
175.0888 C12H12F+ 2 175.0918 -16.95
177.0882 C11H13O2+ 2 177.091 -15.83
179.0849 C14H11+ 3 179.0855 -3.54
179.1062 C11H15O2+ 3 179.1067 -2.77
181.1005 C14H13+ 3 181.1012 -4
183.0794 C13H11O+ 3 183.0804 -5.94
185.059 C12H9O2+ 3 185.0597 -3.65
185.0961 C13H13O+ 3 185.0961 0.25
187.0741 C12H11O2+ 3 187.0754 -6.66
187.1101 C13H15O+ 3 187.1117 -8.86
188.0787 C11[13]CH11O2+ 1 188.0793 -2.94
189.0692 C15H9+ 3 189.0699 -3.33
189.0933 C6H15F2O4+ 3 189.0933 0.3
189.106 C13H14F+ 2 189.1074 -7.27
190.0741 C15H10+ 1 190.0777 -19.09
191.0844 C15H11+ 3 191.0855 -5.97
191.1076 C9H16FO3+ 3 191.1078 -1.18
193.1004 C15H13+ 3 193.1012 -4.07
195.0795 C14H11O+ 3 195.0804 -4.57
195.0946 C12H13F2+ 1 195.098 -17.56
196.085 C14H12O+ 2 196.0883 -16.8
197.0955 C14H13O+ 3 197.0961 -2.96
198.0991 C14H14O+ 1 198.1039 -24.15
199.1129 C11H16FO2+ 3 199.1129 -0.16
201.0884 C13H13O2+ 3 201.091 -13.01
203.0858 C16H11+ 3 203.0855 1.58
203.1081 C10H16FO3+ 3 203.1078 1.72
204.0922 C16H12+ 3 204.0934 -5.77
205.0667 C9H11F2O3+ 3 205.0671 -1.99
205.0999 C16H13+ 3 205.1012 -6.38
207.1189 C10H17F2O2+ 4 207.1191 -0.94
208.0874 C15H12O+ 3 208.0883 -4.19
209.0955 C15H13O+ 3 209.0961 -3.01
209.1324 C16H17+ 3 209.1325 -0.16
210.1017 C15H14O+ 3 210.1039 -10.57
211.1106 C15H15O+ 3 211.1117 -5.64
213.0931 C8H15F2O4+ 3 213.0933 -0.97
213.1264 C15H17O+ 3 213.1274 -4.54
214.0956 C14H14O2+ 2 214.0988 -15.18
217.1012 C17H13+ 3 217.1012 -0.02
219.1161 C17H15+ 3 219.1168 -3.15
221.0942 C16H13O+ 3 221.0961 -8.73
222.1024 C16H14O+ 3 222.1039 -6.78
223.1114 C16H15O+ 3 223.1117 -1.42
224.1146 C15[13]CH15O+ 1 224.1156 -4.72
225.1268 C16H17O+ 3 225.1274 -2.76
226.132 C15[13]CH17O+ 1 226.1313 3.18
227.1064 C15H15O2+ 3 227.1067 -1.15
227.1261 C12H19O4+ 4 227.1278 -7.42
227.1407 C16H19O+ 3 227.143 -10.09
229.1001 C18H13+ 3 229.1012 -4.74
230.1087 C18H14+ 3 230.109 -1.15
231.1186 C12H17F2O2+ 4 231.1191 -2.18
233.0953 C17H13O+ 3 233.0961 -3.61
233.1346 C12H19F2O2+ 4 233.1348 -0.91
235.1109 C17H15O+ 3 235.1117 -3.57
236.115 C16[13]CH15O+ 1 236.1156 -2.79
237.09 C16H13O2+ 3 237.091 -4.29
237.1265 C17H17O+ 3 237.1274 -3.93
238.0981 C16H14O2+ 3 238.0988 -3.15
238.1299 C16[13]CH17O+ 1 238.1313 -5.95
239.1074 C13H16FO3+ 3 239.1078 -1.57
239.1424 C17H19O+ 3 239.143 -2.63
240.1105 C16H16O2+ 2 240.1145 -16.52
241.1008 C19H13+ 3 241.1012 -1.54
241.1186 C16H17O2+ 3 241.1223 -15.36
243.1181 C16H16FO+ 4 243.118 0.38
244.123 C19H16+ 3 244.1247 -6.87
246.1034 C18H14O+ 3 246.1039 -2.22
246.1362 C19H18+ 2 246.1403 -16.52
247.1114 C18H15O+ 3 247.1117 -1.51
247.1481 C19H19+ 4 247.1481 0.02
248.1194 C18H16O+ 3 248.1196 -0.66
249.1267 C18H17O+ 3 249.1274 -2.92
249.1624 C19H21+ 3 249.1638 -5.65
250.1318 C18H18O+ 3 250.1352 -13.53
251.1063 C17H15O2+ 3 251.1067 -1.5
251.1427 C18H19O+ 3 251.143 -1.42
252.1446 C17[13]CH19O+ 1 252.1469 -9.41
253.1215 C17H17O2+ 3 253.1223 -3.03
254.1253 C16[13]CH17O2+ 1 254.1262 -3.56
255.1189 C20H15+ 4 255.1168 8.21
255.1363 C17H19O2+ 3 255.138 -6.66
256.1205 C19[13]CH15+ 1 256.1207 -0.95
257.1326 C20H17+ 4 257.1325 0.44
259.1106 C19H15O+ 3 259.1117 -4.35
259.148 C20H19+ 4 259.1481 -0.4
260.1187 C19H16O+ 3 260.1196 -3.22
261.126 C19H17O+ 3 261.1274 -5.51
262.1333 C19H18O+ 3 262.1352 -7.25
263.142 C19H19O+ 3 263.143 -4.13
264.1132 C18H16O2+ 3 264.1145 -4.68
264.1466 C18[13]CH19O+ 1 264.1469 -1.28
265.1206 C18H17O2+ 3 265.1223 -6.37
265.1582 C16H22FO2+ 3 265.1598 -6.15
266.1639 C15[13]CH22FO2+ 1 266.1637 0.64
267.1155 C21H15+ 3 267.1168 -5.04
267.1405 C12H21F2O4+ 3 267.1402 0.96
267.1738 C19H23O+ 3 267.1743 -2.02
272.1213 C14H18F2O3+ 3 272.1219 -2.02
273.1278 C20H17O+ 3 273.1274 1.39
274.1353 C20H18O+ 3 274.1352 0.44
275.1421 C20H19O+ 3 275.143 -3.44
276.1482 C20H20O+ 3 276.1509 -9.53
277.1205 C19H17O2+ 3 277.1223 -6.59
277.1585 C20H21O+ 3 277.1587 -0.74
278.1292 C19H18O2+ 3 278.1301 -3.52
278.1615 C19[13]CH21O+ 1 278.1626 -3.91
279.1375 C19H19O2+ 3 279.138 -1.64
279.1706 C20H23O+ 3 279.1743 -13.34
280.1423 C18[13]CH19O2+ 1 280.1419 1.51
281.1298 C22H17+ 3 281.1325 -9.59
281.152 C19H21O2+ 3 281.1536 -5.64
287.143 C21H19O+ 3 287.143 0.01
289.1559 C21H21O+ 3 289.1587 -9.8
290.1627 C20[13]CH21O+ 1 290.1626 0.34
291.1361 C20H19O2+ 3 291.138 -6.38
292.1446 C20H20O2+ 3 292.1458 -3.91
293.1506 C20H21O2+ 3 293.1536 -10.23
294.1564 C19[13]CH21O2+ 1 294.1575 -3.88
295.169 C20H23O2+ 3 295.1693 -1.01
296.1684 C16H24O5+ 1 296.1618 22.34
297.1668 C17H23F2O2+ 3 297.1661 2.61
298.1688 C20H23FO+ 2 298.1727 -13.08
299.1413 C22H19O+ 3 299.143 -5.91
302.1296 C21H18O2+ 3 302.1301 -1.73
305.1529 C21H21O2+ 3 305.1536 -2.17
306.1555 C21H22O2+ 2 306.1614 -19.44
307.1663 C18H24FO3+ 3 307.1704 -13.22
308.1746 C17[13]CH24FO3+ 1 308.1743 0.91
309.1598 C21H22FO+ 2 309.1649 -16.42
311.1364 C16H20FO5+ 1 311.1289 23.88
311.1675 C14H25F2O5+ 4 311.1665 3.22
313.1564 C20H22FO2+ 2 313.1598 -11.1
315.1757 C20H24FO2+ 2 315.1755 0.66
317.1523 C22H21O2+ 3 317.1536 -4.1
318.1574 C21[13]CH21O2+ 1 318.1575 -0.23
323.1645 C21H23O3+ 4 323.1642 1.13
325.1755 C22H23F2+ 4 325.1762 -2.13
335.1631 C22H23O3+ 3 335.1642 -3.34
336.1702 C21[13]CH23O3+ 1 336.1681 6.17
337.159 C22H22FO2+ 2 337.1598 -2.56
353.1771 C19H26FO5+ 2 353.1759 3.44
355.1706 C22H24FO3+ 2 355.1704 0.51
373.1787 C22H26FO4+ 2 373.181 -6.08
375.1676 C21H24FO5+ 2 375.1602 19.72
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
115.0553 608 30
119.0851 828 41
121.0641 7784 386
122.0684 924 45
123.0806 368 18
125.0597 1120 55
128.0612 316 15
129.07 436 21
131.084 728 36
133.0635 1412 70
133.0998 760 37
135.041 340 16
135.0792 5536 274
136.0827 724 35
137.0591 304 15
137.0745 704 34
137.0963 796 39
139.0545 1772 87
139.0912 828 41
141.0701 560 27
143.0847 544 27
145.0636 1988 98
145.099 712 35
147.0796 3780 187
148.0824 600 29
149.0745 304 15
149.0947 1208 59
151.0726 548 27
151.0915 576 28
153.0711 324 16
153.0902 856 42
155.0853 416 20
158.0708 620 30
159.08 3324 165
159.1155 432 21
160.082 476 23
161.0601 456 22
161.0765 388 19
161.0947 4016 199
163.0737 792 39
163.0898 592 29
163.1101 308 15
165.0708 1424 70
165.0892 628 31
165.1074 544 27
167.0848 416 20
169.0644 1172 58
169.0988 384 19
170.0685 404 20
171.0795 4632 229
172.0829 644 31
173.0608 332 16
173.0942 1760 87
175.075 320 15
175.0888 556 27
177.0882 496 24
179.0849 1244 61
179.1062 304 15
181.1005 1136 56
183.0794 1004 49
185.059 752 37
185.0961 1552 77
187.0741 1652 82
187.1101 1048 52
188.0787 328 16
189.0692 896 44
189.0933 420 20
189.106 1036 51
190.0741 332 16
191.0844 1396 69
191.1076 360 17
193.1004 676 33
195.0795 636 31
195.0946 340 16
196.085 568 28
197.0955 1468 72
198.0991 344 17
199.1129 528 26
201.0884 556 27
203.0858 560 27
203.1081 340 16
204.0922 320 15
205.0667 544 27
205.0999 956 47
207.1189 956 47
208.0874 436 21
209.0955 2080 103
209.1324 464 23
210.1017 1416 70
211.1106 2252 111
213.0931 1180 58
213.1264 740 36
214.0956 340 16
217.1012 464 23
219.1161 936 46
221.0942 1376 68
222.1024 1564 77
223.1114 2512 124
224.1146 600 29
225.1268 4256 211
226.132 824 40
227.1064 508 25
227.1261 492 24
227.1407 584 28
229.1001 452 22
230.1087 408 20
231.1186 500 24
233.0953 628 31
233.1346 552 27
235.1109 8480 421
236.115 2116 105
237.09 440 21
237.1265 7396 367
238.0981 796 39
238.1299 1756 87
239.1074 1140 56
239.1424 760 37
240.1105 376 18
241.1008 488 24
241.1186 420 20
243.1181 440 21
244.123 368 18
246.1034 420 20
246.1362 376 18
247.1114 1052 52
247.1481 328 16
248.1194 768 38
249.1267 1280 63
249.1624 488 24
250.1318 684 33
251.1063 764 37
251.1427 2012 99
252.1446 424 21
253.1215 20120 999
254.1253 3716 184
255.1189 1192 59
255.1363 760 37
256.1205 352 17
257.1326 1248 61
259.1106 880 43
259.148 572 28
260.1187 1200 59
261.126 2860 142
262.1333 1472 73
263.142 1540 76
264.1132 404 20
264.1466 424 21
265.1206 1040 51
265.1582 1604 79
266.1639 392 19
267.1155 312 15
267.1405 380 18
267.1738 464 23
272.1213 496 24
273.1278 3740 185
274.1353 1656 82
275.1421 3956 196
276.1482 1776 88
277.1205 1044 51
277.1585 9820 487
278.1292 424 21
278.1615 2104 104
279.1375 1808 89
279.1706 824 40
280.1423 668 33
281.1298 364 18
281.152 368 18
287.143 1328 65
289.1559 2272 112
290.1627 708 35
291.1361 660 32
292.1446 536 26
293.1506 1300 64
294.1564 456 22
295.169 2292 113
296.1684 956 47
297.1668 848 42
298.1688 376 18
299.1413 904 44
302.1296 388 19
305.1529 1216 60
306.1555 552 27
307.1663 1704 84
308.1746 368 18
309.1598 352 17
311.1364 300 14
311.1675 316 15
313.1564 312 15
315.1757 492 24
317.1523 1136 56
318.1574 344 17
323.1645 628 31
325.1755 436 21
335.1631 1692 84
336.1702 572 28
337.159 420 20
353.1771 812 40
355.1706 324 16
373.1787 364 18
375.1676 340 16
//