ACCESSION: MSBNK-Athens_Univ-AU281105
RECORD_TITLE: Fluorometholone; 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 2811
CH$NAME: Fluorometholone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H29FO4
CH$EXACT_MASS: 376.2049876
CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
CH$LINK: CAS
426-13-1
CH$LINK: CHEBI
31625
CH$LINK: KEGG
D01367
CH$LINK: PUBCHEM
CID:9878
CH$LINK: INCHIKEY
FAOZLTXFLGPHNG-KNAQIMQKSA-N
CH$LINK: CHEMSPIDER
9494
CH$LINK: COMPTOX
DTXSID7047435
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 8.935 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$FOCUSED_ION: BASE_PEAK 435.2178
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123
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: splash10-0079-0950000000-77b46981dbd165ee9192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0531 C9H7+ 2 115.0542 -9.8
116.0593 C9H8+ 1 116.0621 -23.56
117.0694 C9H9+ 2 117.0699 -4.08
119.0511 C5H8FO2+ 2 119.0503 6.78
119.0848 C9H11+ 2 119.0855 -5.79
121.0642 C8H9O+ 2 121.0648 -5.25
121.099 C9H13+ 1 121.1012 -17.66
122.0679 C7[13]CH9O+ 1 122.0687 -6.21
123.0578 C8H8F+ 1 123.0605 -21.48
123.0803 C8H11O+ 2 123.0804 -1.31
128.0609 C10H8+ 2 128.0621 -8.93
129.0689 C10H9+ 2 129.0699 -7.57
130.0768 C10H10+ 2 130.0777 -6.99
131.0472 C9H7O+ 2 131.0491 -14.8
131.084 C10H11+ 2 131.0855 -11.97
132.056 C9H8O+ 2 132.057 -7.6
133.062 C9H9O+ 1 133.0648 -21
133.0999 C10H13+ 2 133.1012 -9.66
135.0793 C9H11O+ 2 135.0804 -8.66
136.0822 C8[13]CH11O+ 1 136.0843 -15.6
137.0964 C9H13O+ 2 137.0961 2.48
139.0551 C8H8FO+ 2 139.0554 -1.92
141.0681 C11H9+ 2 141.0699 -12.3
142.076 C11H10+ 2 142.0777 -11.74
143.0837 C11H11+ 2 143.0855 -12.98
144.0561 C10H8O+ 2 144.057 -5.91
144.0915 C11H12+ 2 144.0934 -12.97
145.0638 C10H9O+ 2 145.0648 -6.52
145.1007 C11H13+ 2 145.1012 -3.63
146.0709 C10H10O+ 2 146.0726 -11.91
147.0793 C10H11O+ 2 147.0804 -7.48
147.1163 C11H15+ 2 147.1168 -3.79
149.0951 C10H13O+ 2 149.0961 -6.58
150.1009 C10H14O+ 1 150.1039 -20.01
152.0612 C12H8+ 2 152.0621 -5.73
153.0683 C12H9+ 2 153.0699 -10.54
155.0837 C12H11+ 2 155.0855 -11.96
156.0918 C12H12+ 2 156.0934 -9.7
157.0633 C11H9O+ 2 157.0648 -9.78
157.0987 C12H13+ 2 157.1012 -15.81
158.0715 C11H10O+ 2 158.0726 -7.19
158.1062 C12H14+ 2 158.109 -17.47
159.079 C11H11O+ 2 159.0804 -9.3
159.1148 C12H15+ 2 159.1168 -12.45
161.0951 C11H13O+ 2 161.0961 -6.24
162.0986 C10[13]CH13O+ 1 162.1 -8.39
163.0886 C11H12F+ 1 163.0918 -19.38
165.0686 C13H9+ 2 165.0699 -7.58
166.0756 C13H10+ 2 166.0777 -12.67
167.0836 C13H11+ 2 167.0855 -11.83
169.0651 C12H9O+ 2 169.0648 1.56
169.1003 C13H13+ 2 169.1012 -5.06
170.0688 C12H10O+ 1 170.0726 -22.67
171.079 C12H11O+ 2 171.0804 -8.52
171.1131 C13H15+ 1 171.1168 -21.65
172.087 C12H12O+ 2 172.0883 -7.28
173.0947 C12H13O+ 2 173.0961 -8.12
175.1116 C12H15O+ 2 175.1117 -0.62
178.0766 C14H10+ 2 178.0777 -6.22
179.0848 C14H11+ 2 179.0855 -3.84
180.09 C14H12+ 2 180.0934 -18.4
181.0639 C13H9O+ 2 181.0648 -5.17
181.0998 C14H13+ 2 181.1012 -7.46
182.0715 C13H10O+ 2 182.0726 -6.24
183.0796 C13H11O+ 2 183.0804 -4.43
183.117 C14H15+ 2 183.1168 0.96
184.0868 C13H12O+ 2 184.0883 -7.93
185.0946 C10H14FO2+ 2 185.0972 -14.09
186.101 C9[13]CH14FO2+ 1 186.1011 -0.6
187.1093 C13H15O+ 2 187.1117 -13.05
189.0698 C15H9+ 2 189.0699 -0.18
189.126 C13H17O+ 2 189.1274 -7.13
190.0768 C15H10+ 2 190.0777 -4.78
191.0847 C15H11+ 2 191.0855 -4.43
192.092 C15H12+ 2 192.0934 -7.13
193.0992 C15H13+ 2 193.1012 -10.24
194.0717 C14H10O+ 2 194.0726 -4.56
194.1089 C15H14+ 2 194.109 -0.73
195.0791 C14H11O+ 2 195.0804 -6.73
195.114 C15H15+ 2 195.1168 -14.46
196.0856 C14H12O+ 2 196.0883 -13.71
197.094 C14H13O+ 2 197.0961 -10.45
198.1005 C14H14O+ 2 198.1039 -17.34
199.0737 C13H11O2+ 2 199.0754 -8.29
199.1106 C14H15O+ 2 199.1117 -5.69
203.0829 C16H11+ 2 203.0855 -12.76
204.0927 C16H12+ 2 204.0934 -3.27
205.1019 C13H14FO+ 2 205.1023 -2.19
206.1055 C16H14+ 2 206.109 -16.75
207.0786 C15H11O+ 2 207.0804 -8.78
207.1136 C16H15+ 2 207.1168 -15.59
208.0869 C15H12O+ 2 208.0883 -6.5
208.1209 C16H16+ 2 208.1247 -18.04
209.094 C15H13O+ 2 209.0961 -10.17
210.1015 C15H14O+ 2 210.1039 -11.46
211.1097 C15H15O+ 2 211.1117 -9.73
212.1165 C15H16O+ 2 212.1196 -14.57
213.127 C15H17O+ 2 213.1274 -1.69
215.0814 C17H11+ 2 215.0855 -19.23
216.0899 C17H12+ 2 216.0934 -15.75
217.1014 C17H13+ 2 217.1012 0.96
218.0724 C16H10O+ 2 218.0726 -1.15
218.1068 C17H14+ 2 218.109 -9.87
219.0775 C16H11O+ 2 219.0804 -13.55
219.1178 C14H16FO+ 2 219.118 -0.93
220.087 C16H12O+ 2 220.0883 -5.93
220.1219 C17H16+ 2 220.1247 -12.54
221.0957 C16H13O+ 2 221.0961 -1.79
221.1317 C17H17+ 2 221.1325 -3.57
222.1028 C16H14O+ 2 222.1039 -4.83
223.1091 C16H15O+ 2 223.1117 -11.73
224.1159 C16H16O+ 2 224.1196 -16.27
225.0902 C15H13O2+ 2 225.091 -3.45
225.1241 C16H17O+ 2 225.1274 -14.74
228.1091 C15H16O2+ 1 228.1145 -23.5
229.0995 C18H13+ 2 229.1012 -7.37
230.1052 C18H14+ 2 230.109 -16.46
231.0828 C14H12FO2+ 2 231.0816 5.3
231.1135 C18H15+ 2 231.1168 -14.4
232.0879 C17H12O+ 2 232.0883 -1.43
232.1233 C18H16+ 2 232.1247 -6.03
233.0945 C17H13O+ 2 233.0961 -6.94
233.1357 C15H18FO+ 2 233.1336 9.02
234.102 C17H14O+ 2 234.1039 -8.12
235.1114 C17H15O+ 2 235.1117 -1.42
235.1471 C18H19+ 2 235.1481 -4.27
236.1183 C17H16O+ 2 236.1196 -5.5
237.1259 C14H18FO2+ 2 237.1285 -11.02
238.1342 C13[13]CH18FO2+ 1 238.1324 7.44
239.1444 C14H20FO2+ 2 239.1442 0.94
245.0942 C18H13O+ 2 245.0961 -7.9
245.1324 C19H17+ 2 245.1325 -0.24
246.1021 C18H14O+ 2 246.1039 -7.45
247.1097 C18H15O+ 2 247.1117 -8.35
247.1493 C16H20FO+ 2 247.1493 0.3
248.1197 C18H16O+ 2 248.1196 0.38
249.1256 C18H17O+ 2 249.1274 -7.08
250.1308 C18H18O+ 2 250.1352 -17.78
251.1422 C15H20FO2+ 2 251.1442 -8.08
252.1499 C14[13]CH20FO2+ 1 252.1481 7.21
255.1138 C20H15+ 2 255.1168 -12.04
258.1051 C16H15FO2+ 2 258.1051 0.17
259.1123 C19H15O+ 2 259.1117 2.09
260.1148 C18[13]CH15O+ 1 260.1156 -3.2
261.1263 C19H17O+ 2 261.1274 -4.11
262.1354 C19H18O+ 2 262.1352 0.57
263.1435 C19H19O+ 2 263.143 1.68
264.1474 C16H21FO2+ 2 264.152 -17.48
265.1529 C15[13]CH21FO2+ 1 265.1559 -11.54
265.1613 C15[13]CH21FO2+ 1 265.1559 20.37
272.122 C17H17FO2+ 2 272.1207 4.68
273.125 C20H17O+ 2 273.1274 -8.76
277.1587 C20H21O+ 2 277.1587 -0.01
279.1743 C20H23O+ 2 279.1743 -0.22
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
115.0531 2304 237
116.0593 448 46
117.0694 1056 108
119.0511 372 38
119.0848 980 100
121.0642 5052 520
121.099 336 34
122.0679 584 60
123.0578 304 31
123.0803 620 63
128.0609 1720 177
129.0689 1464 150
130.0768 480 49
131.0472 608 62
131.084 1608 165
132.056 588 60
133.062 880 90
133.0999 1916 197
135.0793 9700 999
136.0822 976 100
137.0964 316 32
139.0551 352 36
141.0681 1136 116
142.076 1852 190
143.0837 1544 159
144.0561 892 91
144.0915 428 44
145.0638 3500 360
145.1007 1464 150
146.0709 2972 306
147.0793 2276 234
147.1163 452 46
149.0951 684 70
150.1009 300 30
152.0612 408 42
153.0683 448 46
155.0837 816 84
156.0918 864 88
157.0633 704 72
157.0987 1864 191
158.0715 2280 234
158.1062 476 49
159.079 4080 420
159.1148 480 49
161.0951 7920 815
162.0986 904 93
163.0886 316 32
165.0686 956 98
166.0756 624 64
167.0836 660 67
169.0651 552 56
169.1003 696 71
170.0688 728 74
171.079 1872 192
171.1131 360 37
172.087 1540 158
173.0947 1848 190
175.1116 1320 135
178.0766 760 78
179.0848 1012 104
180.09 596 61
181.0639 568 58
181.0998 952 98
182.0715 516 53
183.0796 1260 129
183.117 364 37
184.0868 428 44
185.0946 4384 451
186.101 640 65
187.1093 1276 131
189.0698 304 31
189.126 548 56
190.0768 396 40
191.0847 444 45
192.092 568 58
193.0992 1572 161
194.0717 512 52
194.1089 592 60
195.0791 1996 205
195.114 604 62
196.0856 1508 155
197.094 1632 168
198.1005 584 60
199.0737 532 54
199.1106 1288 132
203.0829 780 80
204.0927 828 85
205.1019 924 95
206.1055 608 62
207.0786 572 58
207.1136 488 50
208.0869 1948 200
208.1209 560 57
209.094 4372 450
210.1015 2360 243
211.1097 1908 196
212.1165 528 54
213.127 444 45
215.0814 560 57
216.0899 640 65
217.1014 528 54
218.0724 308 31
218.1068 712 73
219.0775 528 54
219.1178 392 40
220.087 728 74
220.1219 420 43
221.0957 2696 277
221.1317 448 46
222.1028 4132 425
223.1091 2968 305
224.1159 1160 119
225.0902 424 43
225.1241 988 101
228.1091 444 45
229.0995 320 32
230.1052 556 57
231.0828 396 40
231.1135 600 61
232.0879 340 35
232.1233 352 36
233.0945 888 91
233.1357 436 44
234.102 1116 114
235.1114 2316 238
235.1471 304 31
236.1183 3048 313
237.1259 2832 291
238.1342 548 56
239.1444 588 60
245.0942 392 40
245.1324 608 62
246.1021 656 67
247.1097 864 88
247.1493 652 67
248.1197 1376 141
249.1256 3604 371
250.1308 1332 137
251.1422 1924 198
252.1499 388 39
255.1138 556 57
258.1051 340 35
259.1123 1460 150
260.1148 328 33
261.1263 312 32
262.1354 424 43
263.1435 2268 233
264.1474 896 92
265.1529 300 30
265.1613 324 33
272.122 300 30
273.125 828 85
277.1587 380 39
279.1743 1380 142
//
