ACCESSION: MSBNK-Athens_Univ-AU282304
RECORD_TITLE: Flumethasone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.323 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$FOCUSED_ION: BASE_PEAK 411.1971
MS$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: splash10-0fe0-0690000000-57612aad3110b33ec6a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0529 C9H7+ 2 115.0542 -11.35
117.0683 C9H9+ 2 117.0699 -13.84
119.0853 C9H11+ 3 119.0855 -2.27
121.0637 C8H9O+ 2 121.0648 -9.21
123.0794 C8H11O+ 2 123.0804 -8.23
125.0577 C7H9O2+ 1 125.0597 -16.31
128.0613 C10H8+ 3 128.0621 -6.07
129.0694 C10H9+ 3 129.0699 -4
131.0839 C10H11+ 2 131.0855 -12.15
133.0639 C9H9O+ 3 133.0648 -6.49
133.1 C10H13+ 2 133.1012 -8.65
135.0793 C9H11O+ 2 135.0804 -8.36
137.0948 C9H13O+ 2 137.0961 -9.4
139.0542 C11H7+ 3 139.0542 -0.15
139.0909 C9H12F+ 2 139.0918 -6.35
141.0695 C11H9+ 3 141.0699 -2.38
142.0756 C11H10+ 2 142.0777 -14.47
143.0849 C11H11+ 3 143.0855 -4.16
144.0577 C7H9FO2+ 3 144.0581 -2.56
144.09 C11H12+ 1 144.0934 -23.3
145.0644 C10H9O+ 3 145.0648 -2.94
145.1005 C11H13+ 3 145.1012 -4.43
147.0785 C10H11O+ 2 147.0804 -12.89
148.0841 C9[13]CH11O+ 1 148.0843 -1.61
149.0752 C10H10F+ 2 149.0761 -6.27
149.0965 C10H13O+ 3 149.0961 3.04
151.0543 C12H7+ 3 151.0542 0.33
151.0719 C9H11O2+ 1 151.0754 -22.77
151.0907 C10H12F+ 2 151.0918 -7.11
155.086 C12H11+ 3 155.0855 3.29
157.0631 C11H9O+ 2 157.0648 -10.69
157.1012 C12H13+ 3 157.1012 0.22
158.0716 C11H10O+ 3 158.0726 -6.15
159.0793 C11H11O+ 3 159.0804 -6.91
159.1162 C12H15+ 3 159.1168 -3.8
160.0831 C10[13]CH11O+ 1 160.0843 -7.69
161.0574 C10H9O2+ 2 161.0597 -14.06
161.0754 C11H10F+ 2 161.0761 -4.3
161.0952 C11H13O+ 3 161.0961 -5.33
163.0902 C11H12F+ 2 163.0918 -9.3
165.0693 C13H9+ 3 165.0699 -3.35
166.0773 C13H10+ 3 166.0777 -2.28
167.0839 C13H11+ 3 167.0855 -9.48
169.0625 C12H9O+ 2 169.0648 -13.64
169.1018 C10H14FO+ 3 169.1023 -2.82
170.0723 C12H10O+ 3 170.0726 -1.84
171.079 C12H11O+ 3 171.0804 -8.49
172.0842 C12H12O+ 1 172.0883 -23.6
173.095 C12H13O+ 3 173.0961 -6.29
174.0993 C11[13]CH13O+ 1 174.1 -4.04
175.076 C8H12FO3+ 3 175.0765 -2.85
175.0909 C12H12F+ 2 175.0918 -5.04
175.1123 C12H15O+ 3 175.1117 3.1
177.0697 C14H9+ 3 177.0699 -0.86
179.0851 C14H11+ 3 179.0855 -2.33
180.0909 C14H12+ 2 180.0934 -13.79
181.0636 C13H9O+ 3 181.0648 -6.54
181.101 C14H13+ 3 181.1012 -0.89
182.0714 C13H10O+ 3 182.0726 -6.56
183.0796 C13H11O+ 3 183.0804 -4.85
185.0569 C12H9O2+ 2 185.0597 -15.12
185.0934 C13H13O+ 2 185.0961 -14.68
187.0744 C12H11O2+ 3 187.0754 -5.07
187.1111 C13H15O+ 3 187.1117 -3.16
189.0695 C15H9+ 3 189.0699 -1.89
189.1073 C13H14F+ 2 189.1074 -0.43
190.0765 C15H10+ 3 190.0777 -6.26
191.086 C15H11+ 3 191.0855 2.65
192.0918 C15H12+ 3 192.0934 -8.3
193.0997 C15H13+ 3 193.1012 -7.66
194.1091 C15H14+ 3 194.109 0.33
195.0795 C14H11O+ 3 195.0804 -4.85
195.1003 C11H15O3+ 4 195.1016 -6.54
195.1155 C15H15+ 3 195.1168 -6.77
196.0855 C14H12O+ 2 196.0883 -13.96
197.0947 C14H13O+ 3 197.0961 -7.11
197.1328 C15H17+ 3 197.1325 1.6
198.0994 C13[13]CH13O+ 1 198.1 -2.99
199.1119 C14H15O+ 3 199.1117 0.71
203.0839 C16H11+ 3 203.0855 -8.18
204.0917 C16H12+ 3 204.0934 -7.87
205.0644 C15H9O+ 3 205.0648 -1.79
205.0994 C16H13+ 3 205.1012 -8.49
206.1076 C16H14+ 3 206.109 -7.01
207.1142 C16H15+ 3 207.1168 -12.66
208.0857 C15H12O+ 3 208.0883 -12.51
208.1211 C16H16+ 2 208.1247 -17.01
209.0952 C15H13O+ 3 209.0961 -4.41
209.1326 C16H17+ 3 209.1325 0.63
210.102 C15H14O+ 3 210.1039 -8.97
211.1097 C15H15O+ 3 211.1117 -9.63
212.1166 C15H16O+ 3 212.1196 -13.96
213.0907 C14H13O2+ 3 213.091 -1.36
213.1093 C12H15F2O+ 4 213.1085 3.75
213.1282 C12H18FO2+ 3 213.1285 -1.52
215.0828 C17H11+ 3 215.0855 -12.47
218.1055 C17H14+ 2 218.109 -16
219.0778 C16H11O+ 3 219.0804 -12.04
219.1151 C17H15+ 3 219.1168 -8.11
220.0881 C16H12O+ 3 220.0883 -0.96
220.1193 C17H16+ 1 220.1247 -24.11
221.096 C16H13O+ 3 221.0961 -0.39
222.1022 C16H14O+ 3 222.1039 -7.66
223.1096 C16H15O+ 3 223.1117 -9.55
224.1163 C16H16O+ 3 224.1196 -14.5
225.0941 C9H15F2O4+ 3 225.0933 3.62
225.126 C16H17O+ 3 225.1274 -6.27
226.1298 C15[13]CH17O+ 1 226.1313 -6.73
227.1025 C15H15O2+ 2 227.1067 -18.18
227.1446 C13H20FO2+ 3 227.1442 1.72
229.1014 C18H13+ 4 229.1012 0.94
230.1044 C18H14+ 1 230.109 -20.12
231.0788 C17H11O+ 3 231.0804 -7.3
231.1158 C18H15+ 3 231.1168 -4.48
232.0846 C17H12O+ 2 232.0883 -15.74
232.1198 C18H16+ 1 232.1247 -21.11
233.0949 C17H13O+ 3 233.0961 -5.2
233.1337 C15H18FO+ 4 233.1336 0.44
234.1017 C17H14O+ 3 234.1039 -9.42
235.1106 C17H15O+ 3 235.1117 -4.8
236.1156 C16[13]CH15O+ 1 236.1156 -0.3
237.0878 C16H13O2+ 3 237.091 -13.58
237.1263 C17H17O+ 3 237.1274 -4.55
238.0983 C16H14O2+ 3 238.0988 -2.33
238.1309 C16[13]CH17O+ 1 238.1313 -1.71
239.1044 C16H15O2+ 3 239.1067 -9.52
239.1437 C14H20FO2+ 3 239.1442 -2.1
240.0932 C19H12+ 4 240.0934 -0.46
240.1104 C16H16O2+ 2 240.1145 -17.12
241.1005 C19H13+ 3 241.1012 -2.85
242.1053 C19H14+ 3 242.109 -15.1
243.1159 C19H15+ 3 243.1168 -3.86
244.1227 C19H16+ 3 244.1247 -7.88
245.0943 C18H13O+ 3 245.0961 -7.21
245.1336 C16H18FO+ 4 245.1336 -0.21
246.1031 C18H14O+ 3 246.1039 -3.14
247.1107 C18H15O+ 3 247.1117 -4.3
247.149 C16H20FO+ 4 247.1493 -1.25
248.1179 C18H16O+ 3 248.1196 -6.83
249.1239 C18H17O+ 3 249.1274 -13.96
249.1655 C13H23F2O2+ 4 249.1661 -2.27
250.0982 C17H14O2+ 3 250.0988 -2.49
250.1298 C18H18O+ 1 250.1352 -21.53
251.1065 C17H15O2+ 3 251.1067 -0.55
251.1422 C18H19O+ 3 251.143 -3.53
252.147 C18H20O+ 3 252.1509 -15.27
253.1214 C17H17O2+ 3 253.1223 -3.68
253.1577 C18H21O+ 3 253.1587 -4.07
254.1249 C16[13]CH17O2+ 1 254.1262 -5.3
255.118 C17H16FO+ 4 255.118 0.06
255.1334 C17H19O2+ 2 255.138 -17.74
256.1253 C17H17FO+ 4 256.1258 -2.13
257.1337 C17H18FO+ 4 257.1336 0.45
258.1017 C19H14O+ 3 258.1039 -8.48
259.1118 C19H15O+ 3 259.1117 0.22
259.1479 C20H19+ 4 259.1481 -0.99
260.1175 C19H16O+ 3 260.1196 -7.92
261.1273 C19H17O+ 3 261.1274 -0.22
262.1337 C19H18O+ 3 262.1352 -5.8
263.1433 C19H19O+ 3 263.143 0.92
264.1118 C18H16O2+ 3 264.1145 -10.21
264.1474 C18[13]CH19O+ 1 264.1469 1.55
265.1218 C18H17O2+ 3 265.1223 -1.91
265.1566 C19H21O+ 3 265.1587 -7.75
271.15 C15H21F2O2+ 4 271.1504 -1.36
272.12 C20H16O+ 3 272.1196 1.5
273.1236 C20H17O+ 3 273.1274 -13.8
274.132 C20H18O+ 3 274.1352 -11.9
275.1038 C19H15O2+ 3 275.1067 -10.49
275.1422 C20H19O+ 3 275.143 -3.15
276.1493 C20H20O+ 3 276.1509 -5.81
277.1215 C19H17O2+ 3 277.1223 -2.97
277.1572 C20H21O+ 3 277.1587 -5.33
278.1302 C19H18O2+ 3 278.1301 0.33
278.1617 C19[13]CH21O+ 1 278.1626 -3.35
279.1396 C16H20FO3+ 3 279.1391 1.92
279.1746 C20H23O+ 3 279.1743 0.78
280.1416 C19H20O2+ 3 280.1458 -14.95
281.1331 C19H18FO+ 4 281.1336 -1.88
284.1157 C21H16O+ 3 284.1196 -13.77
287.1393 C21H19O+ 3 287.143 -12.88
288.119 C14H18F2O4+ 3 288.1168 7.89
289.1599 C18H22FO2+ 3 289.1598 0.09
290.1273 C20H18O2+ 3 290.1301 -9.65
291.1389 C17H20FO3+ 3 291.1391 -0.59
293.1551 C17H22FO3+ 3 293.1547 1.06
295.1648 C20H23O2+ 3 295.1693 -15
302.1241 C21H18O2+ 2 302.1301 -20.06
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
115.0529 504 65
117.0683 360 46
119.0853 1088 141
121.0637 7664 999
123.0794 408 53
125.0577 364 47
128.0613 596 77
129.0694 928 120
131.0839 1484 193
133.0639 1332 173
133.1 1192 155
135.0793 3588 467
137.0948 424 55
139.0542 2188 285
139.0909 1012 131
141.0695 732 95
142.0756 380 49
143.0849 1236 161
144.0577 540 70
144.09 344 44
145.0644 3000 391
145.1005 1428 186
147.0785 2884 375
148.0841 300 39
149.0752 624 81
149.0965 440 57
151.0543 392 51
151.0719 316 41
151.0907 596 77
155.086 672 87
157.0631 308 40
157.1012 500 65
158.0716 996 129
159.0793 2504 326
159.1162 416 54
160.0831 384 50
161.0574 620 80
161.0754 452 58
161.0952 2848 371
163.0902 684 89
165.0693 916 119
166.0773 412 53
167.0839 368 47
169.0625 1192 155
169.1018 504 65
170.0723 372 48
171.079 2928 381
172.0842 896 116
173.095 1808 235
174.0993 336 43
175.076 392 51
175.0909 480 62
175.1123 364 47
177.0697 468 61
179.0851 1344 175
180.0909 384 50
181.0636 480 62
181.101 948 123
182.0714 472 61
183.0796 772 100
185.0569 640 83
185.0934 1568 204
187.0744 820 106
187.1111 736 95
189.0695 576 75
189.1073 496 64
190.0765 460 59
191.086 960 125
192.0918 612 79
193.0997 1196 155
194.1091 556 72
195.0795 1356 176
195.1003 344 44
195.1155 648 84
196.0855 1160 151
197.0947 1968 256
197.1328 344 44
198.0994 332 43
199.1119 480 62
203.0839 796 103
204.0917 308 40
205.0644 360 46
205.0994 808 105
206.1076 420 54
207.1142 1388 180
208.0857 1008 131
208.1211 376 49
209.0952 2140 278
209.1326 408 53
210.102 2208 287
211.1097 1508 196
212.1166 776 101
213.0907 444 57
213.1093 308 40
213.1282 464 60
215.0828 336 43
218.1055 332 43
219.0778 676 88
219.1151 1064 138
220.0881 988 128
220.1193 340 44
221.096 1316 171
222.1022 2828 368
223.1096 2388 311
224.1163 780 101
225.0941 508 66
225.126 3364 438
226.1298 940 122
227.1025 392 51
227.1446 308 40
229.1014 652 84
230.1044 336 43
231.0788 320 41
231.1158 512 66
232.0846 372 48
232.1198 404 52
233.0949 696 90
233.1337 536 69
234.1017 460 59
235.1106 6656 867
236.1156 1832 238
237.0878 332 43
237.1263 3132 408
238.0983 1744 227
238.1309 948 123
239.1044 1052 137
239.1437 448 58
240.0932 404 52
240.1104 424 55
241.1005 408 53
242.1053 452 58
243.1159 568 74
244.1227 652 84
245.0943 1024 133
245.1336 360 46
246.1031 1340 174
247.1107 1536 200
247.149 328 42
248.1179 1092 142
249.1239 904 117
249.1655 352 45
250.0982 300 39
250.1298 684 89
251.1065 392 51
251.1422 1072 139
252.147 544 70
253.1214 7608 991
253.1577 396 51
254.1249 1904 248
255.118 460 59
255.1334 388 50
256.1253 452 58
257.1337 612 79
258.1017 484 63
259.1118 940 122
259.1479 604 78
260.1175 1784 232
261.1273 2168 282
262.1337 2816 367
263.1433 1108 144
264.1118 544 70
264.1474 336 43
265.1218 368 47
265.1566 492 64
271.15 428 55
272.12 480 62
273.1236 696 90
274.132 1140 148
275.1038 300 39
275.1422 1524 198
276.1493 784 102
277.1215 528 68
277.1572 2916 380
278.1302 416 54
278.1617 848 110
279.1396 368 47
279.1746 392 51
280.1416 428 55
281.1331 380 49
284.1157 448 58
287.1393 380 49
288.119 308 40
289.1599 904 117
290.1273 372 48
291.1389 332 43
293.1551 328 42
295.1648 324 42
302.1241 300 39
//
