ACCESSION: MSBNK-Athens_Univ-AU282305
RECORD_TITLE: Flumethasone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.324 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$FOCUSED_ION: BASE_PEAK 411.1973
MS$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: splash10-05fr-0970000000-09fe47751725da2df821
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.053 C9H7+ 2 115.0542 -10.88
116.0606 C9H8+ 2 116.0621 -12.79
117.0684 C9H9+ 2 117.0699 -12.57
119.0844 C9H11+ 2 119.0855 -9.83
121.0645 C8H9O+ 3 121.0648 -2.6
122.068 C7[13]CH9O+ 1 122.0687 -5.89
123.0621 C5H9F2O+ 2 123.0616 3.79
125.0588 C7H9O2+ 2 125.0597 -7
128.0613 C10H8+ 3 128.0621 -5.91
129.0695 C10H9+ 3 129.0699 -2.72
131.0469 C9H7O+ 1 131.0491 -16.98
131.0849 C10H11+ 3 131.0855 -5.08
132.0558 C9H8O+ 2 132.057 -8.65
133.064 C9H9O+ 3 133.0648 -5.96
133.1003 C10H13+ 3 133.1012 -6.6
135.0794 C9H11O+ 3 135.0804 -7.65
137.0744 C9H10F+ 2 137.0761 -12.09
139.0544 C11H7+ 3 139.0542 1.26
139.0905 C9H12F+ 2 139.0918 -8.79
141.0689 C11H9+ 3 141.0699 -6.7
142.0752 C11H10+ 1 142.0777 -17.95
143.0842 C11H11+ 3 143.0855 -8.97
144.0561 C10H8O+ 3 144.057 -5.99
145.0636 C10H9O+ 3 145.0648 -8.42
145.0998 C11H13+ 2 145.1012 -9.47
146.0514 C10H7F+ 2 146.0526 -8.71
146.0707 C10H10O+ 2 146.0726 -13.23
147.079 C10H11O+ 2 147.0804 -10.06
148.0814 C9[13]CH11O+ 1 148.0843 -20.11
149.0758 C10H10F+ 2 149.0761 -2.04
149.0953 C10H13O+ 3 149.0961 -5.36
151.0534 C12H7+ 3 151.0542 -5.63
152.0622 C12H8+ 3 152.0621 0.97
153.0693 C12H9+ 3 153.0699 -3.6
154.0766 C12H10+ 3 154.0777 -7.02
155.0858 C12H11+ 3 155.0855 1.68
156.0925 C12H12+ 3 156.0934 -5.29
157.063 C11H9O+ 2 157.0648 -11.36
157.0999 C12H13+ 3 157.1012 -8.03
158.0719 C11H10O+ 3 158.0726 -4.59
159.0589 C11H8F+ 2 159.0605 -9.69
159.0791 C8H12FO2+ 3 159.0816 -15.47
160.067 C11H9F+ 2 160.0683 -7.91
160.0864 C7[13]CH12FO2+ 1 160.0855 5.96
161.0583 C10H9O2+ 3 161.0597 -8.61
161.0749 C11H10F+ 2 161.0761 -7.53
161.095 C11H13O+ 3 161.0961 -6.9
163.0551 C10H8FO+ 3 163.0554 -1.75
163.0904 C11H12F+ 2 163.0918 -8.61
165.0688 C13H9+ 3 165.0699 -6.62
166.075 C13H10+ 2 166.0777 -15.98
167.0832 C13H11+ 2 167.0855 -14.1
168.057 C12H8O+ 3 168.057 0.13
169.063 C12H9O+ 3 169.0648 -10.81
169.0998 C13H13+ 3 169.1012 -8.22
170.07 C12H10O+ 2 170.0726 -15.43
171.0799 C12H11O+ 3 171.0804 -3.33
172.0834 C11[13]CH11O+ 1 172.0843 -5.32
173.0942 C12H13O+ 3 173.0961 -10.76
175.0891 C12H12F+ 2 175.0918 -15.28
177.0708 C11H10FO+ 3 177.071 -1.12
178.0776 C14H10+ 3 178.0777 -0.47
179.0851 C14H11+ 3 179.0855 -2.57
180.0895 C14H12+ 1 180.0934 -21.24
181.0639 C13H9O+ 3 181.0648 -4.83
181.1005 C14H13+ 3 181.1012 -3.86
182.0723 C13H10O+ 3 182.0726 -1.67
183.0796 C13H11O+ 3 183.0804 -4.58
183.1162 C14H15+ 3 183.1168 -3.44
184.0869 C13H12O+ 3 184.0883 -7.38
185.0583 C12H9O2+ 3 185.0597 -7.46
185.0936 C13H13O+ 2 185.0961 -13.22
187.0739 C12H11O2+ 3 187.0754 -8.02
187.1089 C13H15O+ 2 187.1117 -15.43
189.0691 C15H9+ 3 189.0699 -4.29
190.0786 C12H11FO+ 3 190.0788 -1.32
191.0849 C15H11+ 3 191.0855 -3.26
192.0924 C15H12+ 3 192.0934 -5.04
193.1004 C15H13+ 3 193.1012 -4.14
194.074 C11H11FO2+ 3 194.0738 1.05
194.1089 C15H14+ 3 194.109 -0.59
195.0796 C14H11O+ 3 195.0804 -4.33
195.1175 C12H16FO+ 3 195.118 -2.33
196.0863 C14H12O+ 3 196.0883 -10
197.0935 C14H13O+ 3 197.0961 -13.19
198.0994 C14H14O+ 1 198.1039 -22.6
201.0687 C16H9+ 3 201.0699 -5.7
201.0941 C7H15F2O4+ 3 201.0933 4.06
202.0788 C13H11FO+ 4 202.0788 -0.22
203.084 C16H11+ 3 203.0855 -7.59
204.093 C16H12+ 3 204.0934 -1.69
205.0636 C15H9O+ 3 205.0648 -5.69
205.0996 C16H13+ 3 205.1012 -7.74
206.1047 C16H14+ 1 206.109 -20.8
207.0797 C15H11O+ 3 207.0804 -3.35
207.1153 C16H15+ 3 207.1168 -7.37
208.0882 C15H12O+ 3 208.0883 -0.21
208.1191 C15[13]CH15+ 1 208.1207 -7.87
209.0951 C15H13O+ 3 209.0961 -4.66
209.1285 C16H17+ 2 209.1325 -18.96
210.1031 C15H14O+ 3 210.1039 -3.73
211.1119 C15H15O+ 3 211.1117 0.86
213.0941 C8H15F2O4+ 3 213.0933 3.8
215.0844 C17H11+ 3 215.0855 -5.35
216.09 C17H12+ 2 216.0934 -15.45
217.0995 C17H13+ 3 217.1012 -7.95
218.1078 C17H14+ 3 218.109 -5.51
219.0773 C16H11O+ 3 219.0804 -14.21
219.1149 C17H15+ 3 219.1168 -8.65
220.0876 C16H12O+ 3 220.0883 -2.88
221.0961 C16H13O+ 3 221.0961 0.16
221.1307 C17H17+ 3 221.1325 -7.88
222.1027 C16H14O+ 3 222.1039 -5.68
223.1089 C16H15O+ 3 223.1117 -12.95
225.0918 C12H14FO3+ 3 225.0921 -1.72
225.1261 C16H17O+ 3 225.1274 -5.62
227.0858 C18H11+ 4 227.0855 1.3
229.1003 C18H13+ 3 229.1012 -3.72
230.1061 C18H14+ 3 230.109 -12.69
231.0812 C14H12FO2+ 3 231.0816 -1.71
231.1148 C18H15+ 3 231.1168 -8.76
232.0866 C17H12O+ 3 232.0883 -6.98
232.123 C18H16+ 3 232.1247 -7.16
233.0943 C17H13O+ 3 233.0961 -7.8
234.1016 C17H14O+ 3 234.1039 -9.89
235.111 C17H15O+ 3 235.1117 -2.98
236.1156 C17H16O+ 2 236.1196 -17
237.0876 C16H13O2+ 3 237.091 -14.42
237.1262 C17H17O+ 3 237.1274 -5.01
238.0967 C16H14O2+ 3 238.0988 -8.93
239.101 C16H15O2+ 1 239.1067 -23.57
240.0928 C19H12+ 3 240.0934 -2.34
241.1013 C19H13+ 4 241.1012 0.43
242.1076 C19H14+ 3 242.109 -5.63
243.1173 C19H15+ 4 243.1168 1.75
244.1255 C16H17FO+ 4 244.1258 -1.04
245.0963 C18H13O+ 3 245.0961 0.66
245.1299 C19H17+ 3 245.1325 -10.56
246.1029 C18H14O+ 3 246.1039 -4.21
247.1113 C18H15O+ 3 247.1117 -1.96
248.1187 C18H16O+ 3 248.1196 -3.36
249.125 C18H17O+ 3 249.1274 -9.76
249.1656 C13H23F2O2+ 4 249.1661 -2.03
250.1341 C18H18O+ 3 250.1352 -4.28
251.1407 C18H19O+ 3 251.143 -9.27
253.122 C17H17O2+ 3 253.1223 -1.18
256.1211 C20H16+ 3 256.1247 -13.68
259.1094 C19H15O+ 3 259.1117 -9.14
259.1498 C17H20FO+ 4 259.1493 2.13
260.1166 C19H16O+ 3 260.1196 -11.39
261.1249 C19H17O+ 3 261.1274 -9.63
262.1345 C19H18O+ 3 262.1352 -2.6
263.1041 C18H15O2+ 3 263.1067 -9.67
263.1386 C18[13]CH18O+ 1 263.1391 -2.01
264.1138 C18H16O2+ 3 264.1145 -2.61
272.1147 C20H16O+ 2 272.1196 -18.02
273.1297 C14H19F2O3+ 3 273.1297 -0.08
274.1364 C17H19FO2+ 3 274.1364 0.28
275.142 C20H19O+ 3 275.143 -3.68
277.1181 C19H17O2+ 3 277.1223 -15.08
277.1566 C20H21O+ 3 277.1587 -7.48
302.1293 C21H18O2+ 3 302.1301 -2.78
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
115.053 1528 213
116.0606 384 53
117.0684 760 105
119.0844 948 132
121.0645 7164 999
122.068 708 98
123.0621 448 62
125.0588 304 42
128.0613 1544 215
129.0695 780 108
131.0469 492 68
131.0849 1084 151
132.0558 360 50
133.064 652 90
133.1003 1072 149
135.0794 2288 319
137.0744 320 44
139.0544 1708 238
139.0905 720 100
141.0689 1220 170
142.0752 528 73
143.0842 1664 232
144.0561 588 81
145.0636 2592 361
145.0998 1056 147
146.0514 560 78
146.0707 736 102
147.079 2480 345
148.0814 380 52
149.0758 380 52
149.0953 320 44
151.0534 300 41
152.0622 528 73
153.0693 620 86
154.0766 504 70
155.0858 952 132
156.0925 444 61
157.063 444 61
157.0999 736 102
158.0719 1480 206
159.0589 596 83
159.0791 2752 383
160.067 504 70
160.0864 336 46
161.0583 320 44
161.0749 352 49
161.095 2028 282
163.0551 352 49
163.0904 744 103
165.0688 1592 222
166.075 544 75
167.0832 560 78
168.057 320 44
169.063 1336 186
169.0998 768 107
170.07 704 98
171.0799 3368 469
172.0834 500 69
173.0942 892 124
175.0891 320 44
177.0708 384 53
178.0776 988 137
179.0851 1164 162
180.0895 432 60
181.0639 460 64
181.1005 716 99
182.0723 812 113
183.0796 1092 152
183.1162 304 42
184.0869 436 60
185.0583 456 63
185.0936 1184 165
187.0739 636 88
187.1089 368 51
189.0691 684 95
190.0786 436 60
191.0849 1048 146
192.0924 1504 209
193.1004 1116 155
194.074 392 54
194.1089 684 95
195.0796 2164 301
195.1175 692 96
196.0863 1040 145
197.0935 1256 175
198.0994 420 58
201.0687 300 41
201.0941 324 45
202.0788 344 47
203.084 984 137
204.093 708 98
205.0636 664 92
205.0996 912 127
206.1047 432 60
207.0797 568 79
207.1153 2408 335
208.0882 1384 192
208.1191 540 75
209.0951 2384 332
209.1285 412 57
210.1031 2092 291
211.1119 708 98
213.0941 356 49
215.0844 568 79
216.09 448 62
217.0995 1000 139
218.1078 456 63
219.0773 708 98
219.1149 684 95
220.0876 2120 295
221.0961 1804 251
221.1307 336 46
222.1027 2556 356
223.1089 1600 223
225.0918 552 76
225.1261 1328 185
227.0858 320 44
229.1003 972 135
230.1061 640 89
231.0812 580 80
231.1148 604 84
232.0866 476 66
232.123 452 63
233.0943 1064 148
234.1016 848 118
235.111 4556 635
236.1156 1408 196
237.0876 308 42
237.1262 1140 158
238.0967 1772 247
239.101 728 101
240.0928 432 60
241.1013 404 56
242.1076 500 69
243.1173 712 99
244.1255 456 63
245.0963 1304 181
245.1299 316 44
246.1029 1488 207
247.1113 1508 210
248.1187 992 138
249.125 744 103
249.1656 392 54
250.1341 324 45
251.1407 348 48
253.122 2360 329
256.1211 440 61
259.1094 1280 178
259.1498 328 45
260.1166 1048 146
261.1249 1736 242
262.1345 1736 242
263.1041 344 47
263.1386 620 86
264.1138 332 46
272.1147 404 56
273.1297 464 64
274.1364 644 89
275.142 464 64
277.1181 340 47
277.1566 416 58
302.1293 392 54
//