ACCESSION: MSBNK-Athens_Univ-AU281103
RECORD_TITLE: Fluorometholone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.941 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$FOCUSED_ION: BASE_PEAK 435.2177
MS$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: splash10-002r-0690000000-04bfd60f0c2c1bea608c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0527 C9H7+ 2 115.0542 -12.87
117.0694 C9H9+ 2 117.0699 -3.94
119.0849 C9H11+ 2 119.0855 -5.57
121.0642 C8H9O+ 2 121.0648 -4.98
121.0998 C9H13+ 2 121.1012 -11.45
122.0669 C7[13]CH9O+ 1 122.0687 -15.07
123.0805 C8H11O+ 2 123.0804 0.2
125.0597 C7H9O2+ 2 125.0597 -0.15
128.0617 C10H8+ 2 128.0621 -2.59
129.0679 C10H9+ 2 129.0699 -15.21
131.0834 C10H11+ 2 131.0855 -16.27
133.0622 C9H9O+ 1 133.0648 -19.35
133.0993 C10H13+ 2 133.1012 -14.02
135.0795 C9H11O+ 2 135.0804 -6.95
136.0829 C8[13]CH11O+ 1 136.0843 -10.49
137.0948 C9H13O+ 2 137.0961 -9.64
139.0757 C8H11O2+ 2 139.0754 2.69
142.0753 C11H10+ 2 142.0777 -16.75
143.0852 C11H11+ 2 143.0855 -2.63
145.0638 C10H9O+ 2 145.0648 -6.71
145.0995 C11H13+ 2 145.1012 -11.3
146.0705 C10H10O+ 2 146.0726 -14.65
146.1032 C10[13]CH13+ 1 146.1051 -13.01
147.0789 C10H11O+ 2 147.0804 -10.39
147.1152 C11H15+ 2 147.1168 -11.21
149.0946 C10H13O+ 2 149.0961 -10.29
149.1302 C11H17+ 2 149.1325 -14.99
150.1006 C10H14O+ 1 150.1039 -22.22
151.0751 C9H11O2+ 2 151.0754 -1.6
151.1108 C10H15O+ 2 151.1117 -6.02
156.0949 C9H13FO+ 2 156.0945 2.59
157.0998 C12H13+ 2 157.1012 -8.47
158.0726 C11H10O+ 2 158.0726 -0.25
159.0795 C11H11O+ 2 159.0804 -6.2
160.0843 C10[13]CH11O+ 1 160.0843 -0.2
161.0951 C11H13O+ 2 161.0961 -6.11
161.1308 C12H17+ 2 161.1325 -10.14
162.0981 C10[13]CH13O+ 1 162.1 -11.6
163.0898 C11H12F+ 1 163.0918 -11.74
163.1089 C11H15O+ 2 163.1117 -17.55
165.09 C10H13O2+ 2 165.091 -5.94
167.0876 C10H12FO+ 2 167.0867 5.55
169.1035 C10H14FO+ 2 169.1023 7.15
171.0786 C12H11O+ 2 171.0804 -10.85
171.1165 C13H15+ 2 171.1168 -1.9
172.0841 C12H12O+ 1 172.0883 -24.35
172.1224 C12[13]CH15+ 1 172.1207 9.82
173.0945 C12H13O+ 2 173.0961 -9.32
174.0987 C11[13]CH13O+ 1 174.1 -7.23
175.1104 C12H15O+ 2 175.1117 -7.61
176.1123 C11[13]CH15O+ 1 176.1156 -18.93
177.0897 C11H13O2+ 2 177.091 -7.43
181.0996 C14H13+ 2 181.1012 -8.77
183.0823 C10H12FO2+ 2 183.0816 3.67
185.0951 C13H13O+ 2 185.0961 -5.3
186.0981 C12[13]CH13O+ 1 186.1 -10.35
187.1103 C13H15O+ 2 187.1117 -7.91
188.1152 C12[13]CH15O+ 1 188.1156 -2.47
189.1262 C13H17O+ 2 189.1274 -6.27
190.1317 C12[13]CH17O+ 1 190.1313 2.09
191.1212 C13H16F+ 1 191.1231 -9.89
195.0789 C14H11O+ 2 195.0804 -7.69
195.1151 C15H15+ 2 195.1168 -8.65
196.0897 C11H13FO2+ 2 196.0894 1.3
197.0948 C11H14FO2+ 2 197.0972 -12.19
198.1052 C10[13]CH14FO2+ 1 198.1011 20.68
199.1117 C14H15O+ 2 199.1117 -0.19
200.1128 C13[13]CH15O+ 1 200.1156 -14.25
201.0908 C13H13O2+ 2 201.091 -1.04
201.1276 C14H17O+ 2 201.1274 0.81
202.1317 C14H18O+ 2 202.1352 -17.59
203.1044 C13H15O2+ 2 203.1067 -11.17
203.1429 C14H19O+ 2 203.143 -0.83
207.12 C13H16FO+ 2 207.118 9.82
208.0863 C15H12O+ 2 208.0883 -9.45
209.0946 C15H13O+ 2 209.0961 -6.94
209.132 C16H17+ 2 209.1325 -2.1
210.1049 C12H15FO2+ 2 210.1051 -0.78
211.1107 C15H15O+ 2 211.1117 -4.88
212.1194 C14[13]CH15O+ 1 212.1156 17.92
213.1265 C12H18FO2+ 2 213.1285 -9.77
214.1327 C11[13]CH18FO2+ 1 214.1324 1.04
215.1056 C14H15O2+ 2 215.1067 -4.77
215.1217 C15H16F+ 1 215.1231 -6.52
217.1205 C14H17O2+ 2 217.1223 -8.16
219.1169 C17H15+ 2 219.1168 0.43
221.0959 C16H13O+ 2 221.0961 -0.76
222.1016 C16H14O+ 2 222.1039 -10.56
223.1107 C13H16FO2+ 2 223.1129 -9.88
223.1501 C14H20FO+ 2 223.1493 3.92
224.1183 C12[13]CH16FO2+ 1 224.1168 6.66
225.1265 C16H17O+ 2 225.1274 -3.99
226.1313 C15[13]CH17O+ 1 226.1313 0.03
227.1061 C15H15O2+ 2 227.1067 -2.25
227.1416 C16H19O+ 2 227.143 -6.17
229.1211 C15H17O2+ 2 229.1223 -5.21
231.1356 C15H19O2+ 2 231.138 -10.31
232.1413 C15H20O2+ 2 232.1458 -19.4
233.0965 C17H13O+ 2 233.0961 1.77
233.132 C18H17+ 2 233.1325 -1.98
235.1108 C17H15O+ 2 235.1117 -4.06
235.1512 C15H20FO+ 2 235.1493 8.25
236.1188 C17H16O+ 2 236.1196 -3.15
237.1266 C17H17O+ 2 237.1274 -3.38
238.1299 C16[13]CH17O+ 1 238.1313 -5.82
239.1433 C17H19O+ 2 239.143 1.24
240.1457 C17H20O+ 1 240.1509 -21.72
241.1205 C16H17O2+ 2 241.1223 -7.56
241.1575 C16[13]CH20O+ 1 241.1548 11.29
247.1118 C18H15O+ 2 247.1117 0.1
248.1173 C18H16O+ 2 248.1196 -9.17
249.1273 C18H17O+ 2 249.1274 -0.23
250.1293 C18H18O+ 1 250.1352 -23.76
251.1426 C18H19O+ 2 251.143 -1.84
252.1468 C17[13]CH19O+ 1 252.1469 -0.72
253.1214 C17H17O2+ 2 253.1223 -3.49
253.1578 C18H21O+ 2 253.1587 -3.46
254.1605 C17[13]CH21O+ 1 254.1626 -8.06
255.1366 C17H19O2+ 2 255.138 -5.34
257.1573 C14H22FO3+ 2 257.1547 9.88
259.1121 C19H15O+ 2 259.1117 1.33
260.1182 C19H16O+ 2 260.1196 -5.08
261.1264 C19H17O+ 2 261.1274 -3.9
261.1634 C20H21+ 2 261.1638 -1.5
262.1337 C19H18O+ 2 262.1352 -5.92
262.1675 C20H22+ 2 262.1716 -15.72
263.142 C19H19O+ 2 263.143 -3.9
264.152 C18[13]CH19O+ 1 264.1469 19.21
265.1574 C19H21O+ 2 265.1587 -4.96
266.1635 C19H22O+ 2 266.1665 -11.2
267.1406 C15H20FO3+ 2 267.1391 5.58
267.1763 C16H24FO2+ 2 267.1755 3.06
269.1556 C15H22FO3+ 2 269.1547 3.16
270.1559 C18H22O2+ 2 270.1614 -20.32
273.1248 C20H17O+ 2 273.1274 -9.42
274.1351 C20H18O+ 2 274.1352 -0.4
275.1404 C20H19O+ 2 275.143 -9.46
277.1582 C20H21O+ 2 277.1587 -1.62
278.1647 C20H22O+ 2 278.1665 -6.45
279.1373 C19H19O2+ 2 279.138 -2.23
279.1738 C20H23O+ 2 279.1743 -2
280.1447 C18[13]CH19O2+ 1 280.1419 10.28
280.1769 C19[13]CH23O+ 1 280.1782 -4.89
281.1545 C16H22FO3+ 2 281.1547 -1.01
281.1838 C18[13]C2H23O+ 1 281.1816 7.76
285.1602 C22H21+ 2 285.1638 -12.65
288.1503 C21H20O+ 2 288.1509 -2.1
289.1557 C20[13]CH20O+ 1 289.1548 3.26
293.1885 C21H25O+ 2 293.19 -5.19
294.1932 C20[13]CH25O+ 1 294.1939 -2.51
295.1688 C20H23O2+ 2 295.1693 -1.62
296.1729 C20H24O2+ 2 296.1771 -14.12
297.1488 C19H21O3+ 2 297.1485 1.02
297.1841 C17H26FO3+ 2 297.186 -6.52
298.1892 C16[13]CH26FO3+ 1 298.19 -2.57
303.1744 C22H23O+ 2 303.1743 0.26
304.1765 C21[13]CH23O+ 1 304.1782 -5.59
306.1592 C21H22O2+ 2 306.1614 -7.36
307.1646 C20[13]CH22O2+ 1 307.1653 -2.44
321.185 C22H25O2+ 2 321.1849 0.38
322.1884 C21[13]CH25O2+ 1 322.1888 -1.35
323.1848 C22H24FO+ 1 323.1806 13.16
339.1966 C22H27O3+ 2 339.1955 3.31
340.1987 C21[13]CH27O3+ 1 340.1994 -1.94
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
115.0527 516 20
117.0694 368 14
119.0849 956 38
121.0642 3372 135
121.0998 320 12
122.0669 336 13
123.0805 1076 43
125.0597 776 31
128.0617 320 12
129.0679 356 14
131.0834 360 14
133.0622 380 15
133.0993 876 35
135.0795 14000 563
136.0829 1548 62
137.0948 928 37
139.0757 616 24
142.0753 380 15
143.0852 1068 43
145.0638 1304 52
145.0995 2248 90
146.0705 500 20
146.1032 356 14
147.0789 3296 132
147.1152 560 22
149.0946 1888 76
149.1302 416 16
150.1006 344 13
151.0751 312 12
151.1108 520 20
156.0949 320 12
157.0998 1052 42
158.0726 712 28
159.0795 3288 132
160.0843 348 14
161.0951 15024 605
161.1308 1184 47
162.0981 1664 67
163.0898 388 15
163.1089 1096 44
165.09 836 33
167.0876 340 13
169.1035 336 13
171.0786 880 35
171.1165 1184 47
172.0841 496 19
172.1224 316 12
173.0945 3884 156
174.0987 656 26
175.1104 2776 111
176.1123 448 18
177.0897 1144 46
181.0996 384 15
183.0823 412 16
185.0951 5576 224
186.0981 692 27
187.1103 3980 160
188.1152 632 25
189.1262 2652 106
190.1317 568 22
191.1212 464 18
195.0789 436 17
195.1151 452 18
196.0897 396 15
197.0948 1452 58
198.1052 312 12
199.1117 2560 103
200.1128 588 23
201.0908 1236 49
201.1276 984 39
202.1317 300 12
203.1044 596 24
203.1429 472 19
207.12 380 15
208.0863 504 20
209.0946 2384 96
209.132 1012 40
210.1049 712 28
211.1107 1852 74
212.1194 456 18
213.1265 2460 99
214.1327 408 16
215.1056 356 14
215.1217 320 12
217.1205 580 23
219.1169 388 15
221.0959 352 14
222.1016 928 37
223.1107 3400 136
223.1501 480 19
224.1183 832 33
225.1265 2160 87
226.1313 644 25
227.1061 1760 70
227.1416 744 29
229.1211 2104 84
231.1356 884 35
232.1413 384 15
233.0965 300 12
233.132 576 23
235.1108 936 37
235.1512 364 14
236.1188 2248 90
237.1266 9164 369
238.1299 2592 104
239.1433 2708 109
240.1457 860 34
241.1205 428 17
241.1575 336 13
247.1118 540 21
248.1173 620 24
249.1273 1832 73
250.1293 984 39
251.1426 8960 360
252.1468 1972 79
253.1214 424 17
253.1578 2776 111
254.1605 812 32
255.1366 580 23
257.1573 356 14
259.1121 592 23
260.1182 548 22
261.1264 976 39
261.1634 604 24
262.1337 760 30
262.1675 304 12
263.142 3224 129
264.152 1112 44
265.1574 704 28
266.1635 360 14
267.1406 1132 45
267.1763 328 13
269.1556 780 31
270.1559 388 15
273.1248 592 23
274.1351 1116 44
275.1404 568 22
277.1582 2284 92
278.1647 2884 116
279.1373 1372 55
279.1738 24800 999
280.1447 412 16
280.1769 5876 236
281.1545 484 19
281.1838 808 32
285.1602 360 14
288.1503 1280 51
289.1557 468 18
293.1885 1984 79
294.1932 392 15
295.1688 1524 61
296.1729 608 24
297.1488 480 19
297.1841 2204 88
298.1892 396 15
303.1744 3524 141
304.1765 1276 51
306.1592 704 28
307.1646 332 13
321.185 4456 179
322.1884 1332 53
323.1848 372 14
339.1966 1540 62
340.1987 516 20
//
