ACCESSION: MSBNK-Athens_Univ-AU281106
RECORD_TITLE: Fluorometholone; LC-ESI-QTOF; MS2; CE: Ramp 23.1-34.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.1-34.7 eV
AC$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 8.896 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$FOCUSED_ION: BASE_PEAK 377.2129
MS$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-0691000000-b748debb568012df59bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0533 C4H7+ 1 55.0542 -16.18
61.0274 C2H5O2+ 1 61.0284 -16.61
81.0691 C6H9+ 2 81.0699 -9.85
85.0641 C5H9O+ 2 85.0648 -8.5
93.0697 C7H9+ 2 93.0699 -1.59
95.0853 C7H11+ 2 95.0855 -1.91
107.0859 C8H11+ 2 107.0855 3.89
115.0523 C9H7+ 1 115.0542 -17.14
117.0697 C9H9+ 2 117.0699 -1.6
119.0848 C9H11+ 2 119.0855 -6.16
120.0872 C8[13]CH11+ 1 120.0894 -18.53
121.0639 C8H9O+ 2 121.0648 -7.13
122.0671 C7[13]CH9O+ 1 122.0687 -13.16
123.0801 C8H11O+ 2 123.0804 -3.16
125.0578 C7H9O2+ 2 125.0597 -15.38
128.0611 C10H8+ 2 128.0621 -7.22
129.0689 C10H9+ 2 129.0699 -7.95
131.0849 C10H11+ 2 131.0855 -4.53
133.0631 C9H9O+ 2 133.0648 -12.43
133.1005 C10H13+ 2 133.1012 -4.78
135.0795 C9H11O+ 2 135.0804 -7.2
136.0826 C8[13]CH11O+ 1 136.0843 -12.92
137.0571 C8H9O2+ 1 137.0597 -18.76
137.0759 C9H10F+ 1 137.0761 -1.29
137.095 C9H13O+ 2 137.0961 -7.66
139.0742 C8H11O2+ 2 139.0754 -8.14
143.0843 C11H11+ 2 143.0855 -8.51
145.0634 C10H9O+ 2 145.0648 -9.35
145.0998 C11H13+ 2 145.1012 -9.31
146.0703 C10H10O+ 2 146.0726 -15.94
146.1028 C10[13]CH13+ 1 146.1051 -15.87
147.0788 C10H11O+ 2 147.0804 -10.91
147.1157 C11H15+ 2 147.1168 -7.95
148.0838 C9[13]CH11O+ 1 148.0843 -3.75
149.0945 C10H13O+ 2 149.0961 -10.42
149.1299 C11H17+ 2 149.1325 -16.96
151.1094 C10H15O+ 2 151.1117 -15.68
157.0997 C12H13+ 2 157.1012 -9.58
158.0693 C11H10O+ 1 158.0726 -20.79
159.0792 C11H11O+ 2 159.0804 -7.62
159.1158 C12H15+ 2 159.1168 -6.72
160.0846 C10[13]CH11O+ 1 160.0843 1.45
161.0948 C11H13O+ 2 161.0961 -8.11
162.0985 C10[13]CH13O+ 1 162.1 -9.38
163.0742 C10H11O2+ 2 163.0754 -7.13
163.0896 C11H12F+ 1 163.0918 -13.29
163.1102 C11H15O+ 2 163.1117 -9.23
165.0896 C10H13O2+ 2 165.091 -8.58
167.0842 C13H11+ 2 167.0855 -7.95
169.0998 C13H13+ 2 169.1012 -8.08
171.0786 C12H11O+ 2 171.0804 -10.7
171.1156 C13H15+ 2 171.1168 -7.3
172.0858 C12H12O+ 2 172.0883 -14.52
173.0946 C12H13O+ 2 173.0961 -8.7
174.0986 C11[13]CH13O+ 1 174.1 -7.99
175.11 C12H15O+ 2 175.1117 -10.08
176.1155 C11[13]CH15O+ 1 176.1156 -0.79
177.0903 C11H13O2+ 2 177.091 -4.02
179.0824 C14H11+ 2 179.0855 -17.2
180.092 C14H12+ 2 180.0934 -7.51
181.1003 C14H13+ 2 181.1012 -5.05
183.078 C13H11O+ 2 183.0804 -13.57
183.1155 C14H15+ 2 183.1168 -7.15
184.0855 C13H12O+ 2 184.0883 -14.89
185.095 C13H13O+ 2 185.0961 -5.75
186.0992 C12[13]CH13O+ 1 186.1 -4.47
187.1107 C13H15O+ 2 187.1117 -5.52
188.1139 C12[13]CH15O+ 1 188.1156 -9.17
189.0894 C12H13O2+ 2 189.091 -8.48
189.1066 C13H14F+ 1 189.1074 -4.26
189.1267 C13H17O+ 2 189.1274 -3.57
190.1278 C12[13]CH17O+ 1 190.1313 -18.57
191.0833 C15H11+ 2 191.0855 -11.67
191.1193 C13H16F+ 1 191.1231 -19.4
193.1002 C15H13+ 2 193.1012 -5.2
195.0784 C14H11O+ 2 195.0804 -10.55
195.1157 C15H15+ 2 195.1168 -5.58
196.086 C14H12O+ 2 196.0883 -11.4
196.1247 C15H16+ 2 196.1247 0.28
197.0925 C14H13O+ 2 197.0961 -18.02
198.1006 C14H14O+ 2 198.1039 -16.82
199.1108 C14H15O+ 2 199.1117 -4.63
200.1127 C13[13]CH15O+ 1 200.1156 -14.51
201.0907 C13H13O2+ 2 201.091 -1.33
201.126 C14H17O+ 2 201.1274 -6.82
203.1064 C13H15O2+ 2 203.1067 -1.44
203.1398 C14H19O+ 2 203.143 -16.07
205.1007 C16H13+ 2 205.1012 -2.48
207.1156 C16H15+ 2 207.1168 -5.84
207.1363 C13H19O2+ 2 207.138 -8.16
208.0879 C15H12O+ 2 208.0883 -1.86
209.0945 C15H13O+ 2 209.0961 -7.67
209.1338 C13H18FO+ 2 209.1336 0.82
210.0994 C15H14O+ 1 210.1039 -21.38
211.1121 C15H15O+ 2 211.1117 1.48
212.1174 C14[13]CH15O+ 1 212.1156 8.48
213.0901 C14H13O2+ 2 213.091 -4.04
213.1254 C15H17O+ 2 213.1274 -9.39
214.1318 C14[13]CH17O+ 1 214.1313 2.33
215.1415 C15H19O+ 2 215.143 -7.32
217.12 C14H17O2+ 2 217.1223 -10.61
219.1171 C17H15+ 2 219.1168 1.43
221.096 C16H13O+ 2 221.0961 -0.27
221.1329 C17H17+ 2 221.1325 2.07
222.1029 C16H14O+ 2 222.1039 -4.51
223.1104 C16H15O+ 2 223.1117 -6.21
223.1476 C17H19+ 2 223.1481 -2.54
224.1155 C16H16O+ 2 224.1196 -18.15
225.1261 C16H17O+ 2 225.1274 -5.57
226.1295 C15[13]CH17O+ 1 226.1313 -8.12
227.1065 C15H15O2+ 2 227.1067 -0.7
227.1426 C16H19O+ 2 227.143 -1.82
228.1129 C14[13]CH15O2+ 1 228.1106 10.32
229.1203 C15H17O2+ 2 229.1223 -8.84
230.1258 C15H18O2+ 2 230.1301 -18.8
231.1375 C15H19O2+ 2 231.138 -2.03
232.1417 C15H20O2+ 2 232.1458 -17.45
233.1315 C18H17+ 2 233.1325 -4.06
234.102 C17H14O+ 2 234.1039 -8.34
235.1112 C17H15O+ 2 235.1117 -2.31
236.1176 C17H16O+ 2 236.1196 -8.37
237.1265 C17H17O+ 2 237.1274 -3.64
238.1307 C16[13]CH17O+ 1 238.1313 -2.58
239.1068 C16H15O2+ 2 239.1067 0.56
239.142 C17H19O+ 2 239.143 -4.47
240.148 C17H20O+ 2 240.1509 -12.14
241.1576 C17H21O+ 2 241.1587 -4.48
247.1479 C19H19+ 2 247.1481 -1.08
248.1189 C18H16O+ 2 248.1196 -2.53
249.1259 C18H17O+ 2 249.1274 -5.85
250.1317 C18H18O+ 2 250.1352 -14.05
251.1424 C18H19O+ 2 251.143 -2.41
252.1464 C17[13]CH19O+ 1 252.1469 -2.26
253.1206 C17H17O2+ 2 253.1223 -6.83
253.1572 C18H21O+ 2 253.1587 -5.99
254.1606 C17[13]CH21O+ 1 254.1626 -7.89
255.1388 C14H20FO3+ 2 255.1391 -1.31
257.1553 C14H22FO3+ 2 257.1547 2.21
259.1101 C19H15O+ 2 259.1117 -6.34
259.152 C17H20FO+ 2 259.1493 10.72
260.1194 C19H16O+ 2 260.1196 -0.64
261.126 C19H17O+ 2 261.1274 -5.49
261.1662 C17H22FO+ 2 261.1649 4.89
262.1327 C19H18O+ 2 262.1352 -9.47
263.1427 C19H19O+ 2 263.143 -1.36
264.1479 C19H20O+ 2 264.1509 -11.19
265.1197 C18H17O2+ 2 265.1223 -9.83
265.1556 C19H21O+ 2 265.1587 -11.77
267.1357 C18H19O2+ 2 267.138 -8.29
267.171 C19H23O+ 2 267.1743 -12.45
268.1413 C17[13]CH19O2+ 1 268.1419 -1.91
269.1516 C18H21O2+ 2 269.1536 -7.56
269.1883 C19H25O+ 2 269.19 -6.27
270.1551 C17[13]CH21O2+ 1 270.1575 -9.04
273.1263 C20H17O+ 2 273.1274 -4.12
274.1338 C20H18O+ 2 274.1352 -5.11
275.1373 C19[13]CH18O+ 1 275.1391 -6.67
277.1585 C20H21O+ 2 277.1587 -0.59
278.1653 C20H22O+ 2 278.1665 -4.38
279.1738 C20H23O+ 2 279.1743 -1.82
280.1425 C19H20O2+ 2 280.1458 -11.61
280.1775 C19[13]CH23O+ 1 280.1782 -2.58
281.1514 C19H21O2+ 2 281.1536 -7.88
281.1811 C18[13]C2H23O+ 1 281.1816 -1.83
285.1624 C22H21+ 2 285.1638 -4.89
288.1502 C21H20O+ 2 288.1509 -2.24
289.1543 C20[13]CH20O+ 1 289.1548 -1.79
293.1506 C20H21O2+ 2 293.1536 -10.42
293.1899 C21H25O+ 2 293.19 -0.37
294.1898 C20[13]CH25O+ 1 294.1939 -14.06
295.1691 C17H24FO3+ 2 295.1704 -4.42
296.1763 C16[13]CH24FO3+ 1 296.1743 6.61
297.1488 C19H21O3+ 2 297.1485 0.92
297.1608 C20H22FO+ 1 297.1649 -13.8
297.183 C20H25O2+ 2 297.1849 -6.41
298.1885 C19[13]CH25O2+ 1 298.1888 -1.12
299.1758 C20H24FO+ 1 299.1806 -16.1
303.1742 C22H23O+ 2 303.1743 -0.48
304.1765 C21[13]CH23O+ 1 304.1782 -5.9
306.1591 C21H22O2+ 2 306.1614 -7.53
309.1843 C21H25O2+ 2 309.1849 -2.1
311.1995 C21H27O2+ 2 311.2006 -3.5
312.2035 C21H28O2+ 2 312.2084 -15.55
317.196 C20H26FO2+ 1 317.1911 15.4
321.1845 C22H25O2+ 2 321.1849 -1.42
322.1873 C21[13]CH25O2+ 1 322.1888 -4.69
323.1867 C22H24FO+ 1 323.1806 18.82
339.1952 C22H27O3+ 2 339.1955 -0.87
340.1983 C21[13]CH27O3+ 1 340.1994 -3.27
341.1929 C22H26FO2+ 1 341.1911 5.19
341.2041 C22H29O3+ 2 341.2111 -20.68
357.2065 C22H29O4+ 1 357.206 1.19
358.2149 C21[13]CH29O4+ 1 358.2099 13.77
359.1962 C22H28FO3+ 1 359.2017 -15.42
359.2089 C22H28FO3+ 1 359.2017 20.09
PK$NUM_PEAK: 195
PK$PEAK: m/z int. rel.int.
55.0533 368 8
61.0274 328 7
81.0691 400 8
85.0641 336 7
93.0697 524 11
95.0853 904 20
107.0859 372 8
115.0523 544 12
117.0697 416 9
119.0848 1556 34
120.0872 320 7
121.0639 4252 94
122.0671 596 13
123.0801 2472 55
125.0578 1312 29
128.0611 308 6
129.0689 604 13
131.0849 860 19
133.0631 388 8
133.1005 1696 37
135.0795 24676 550
136.0826 3116 69
137.0571 320 7
137.0759 404 9
137.095 2132 47
139.0742 940 20
143.0843 1036 23
145.0634 1220 27
145.0998 3076 68
146.0703 496 11
146.1028 400 8
147.0788 4196 93
147.1157 376 8
148.0838 516 11
149.0945 4236 94
149.1299 400 8
151.1094 492 10
157.0997 1240 27
158.0693 748 16
159.0792 3740 83
159.1158 692 15
160.0846 432 9
161.0948 24052 536
162.0985 2472 55
163.0742 536 11
163.0896 444 9
163.1102 1444 32
165.0896 3216 71
167.0842 620 13
169.0998 508 11
171.0786 768 17
171.1156 1700 37
172.0858 848 18
173.0946 5512 122
174.0986 808 18
175.11 3676 82
176.1155 304 6
177.0903 1328 29
179.0824 340 7
180.092 424 9
181.1003 316 7
183.078 888 19
183.1155 432 9
184.0855 584 13
185.095 9360 208
186.0992 1336 29
187.1107 4260 95
188.1139 792 17
189.0894 680 15
189.1066 444 9
189.1267 3624 80
190.1278 756 16
191.0833 532 11
191.1193 336 7
193.1002 720 16
195.0784 400 8
195.1157 432 9
196.086 432 9
196.1247 472 10
197.0925 1396 31
198.1006 744 16
199.1108 2792 62
200.1127 312 6
201.0907 1752 39
201.126 988 22
203.1064 836 18
203.1398 420 9
205.1007 784 17
207.1156 456 10
207.1363 372 8
208.0879 520 11
209.0945 3264 72
209.1338 1544 34
210.0994 1128 25
211.1121 2632 58
212.1174 560 12
213.0901 476 10
213.1254 3116 69
214.1318 488 10
215.1415 444 9
217.12 892 19
219.1171 640 14
221.096 588 13
221.1329 412 9
222.1029 1504 33
223.1104 5248 117
223.1476 556 12
224.1155 1964 43
225.1261 3264 72
226.1295 704 15
227.1065 1632 36
227.1426 584 13
228.1129 364 8
229.1203 2480 55
230.1258 740 16
231.1375 1276 28
232.1417 368 8
233.1315 1472 32
234.102 380 8
235.1112 1624 36
236.1176 2184 48
237.1265 13232 295
238.1307 2892 64
239.1068 352 7
239.142 3392 75
240.148 1296 28
241.1576 572 12
247.1479 504 11
248.1189 648 14
249.1259 2668 59
250.1317 2228 49
251.1424 12520 279
252.1464 2428 54
253.1206 596 13
253.1572 4156 92
254.1606 1072 23
255.1388 624 13
257.1553 304 6
259.1101 996 22
259.152 416 9
260.1194 392 8
261.126 1072 23
261.1662 620 13
262.1327 736 16
263.1427 3252 72
264.1479 1748 38
265.1197 556 12
265.1556 1168 26
267.1357 2132 47
267.171 564 12
268.1413 580 12
269.1516 1848 41
269.1883 388 8
270.1551 572 12
273.1263 824 18
274.1338 1352 30
275.1373 316 7
277.1585 3172 70
278.1653 4456 99
279.1738 44784 999
280.1425 696 15
280.1775 10116 225
281.1514 876 19
281.1811 1116 24
285.1624 312 6
288.1502 1712 38
289.1543 412 9
293.1506 308 6
293.1899 2760 61
294.1898 716 15
295.1691 3336 74
296.1763 1012 22
297.1488 428 9
297.1608 456 10
297.183 5064 112
298.1885 1088 24
299.1758 468 10
303.1742 6060 135
304.1765 1728 38
306.1591 704 15
309.1843 408 9
311.1995 1024 22
312.2035 356 7
317.196 396 8
321.1845 11912 265
322.1873 3884 86
323.1867 564 12
339.1952 8356 186
340.1983 2008 44
341.1929 712 15
341.2041 420 9
357.2065 1124 25
358.2149 340 7
359.1962 344 7
359.2089 320 7
//
