ACCESSION: MSBNK-Athens_Univ-AU281104
RECORD_TITLE: Fluorometholone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.940 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$FOCUSED_ION: BASE_PEAK 435.2169
MS$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: splash10-01p9-0980000000-6beaace1e4f55bdde4c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 2 115.0542 1.64
117.069 C9H9+ 2 117.0699 -7.65
119.0848 C9H11+ 2 119.0855 -6.42
121.0635 C8H9O+ 2 121.0648 -11.03
122.0668 C7[13]CH9O+ 1 122.0687 -15.41
123.0788 C8H11O+ 2 123.0804 -12.95
125.0578 C7H9O2+ 2 125.0597 -14.91
128.0623 C10H8+ 2 128.0621 2.01
129.0689 C10H9+ 2 129.0699 -7.37
131.0492 C9H7O+ 2 131.0491 0.16
131.0846 C10H11+ 2 131.0855 -6.89
133.0636 C9H9O+ 2 133.0648 -8.64
133.1006 C10H13+ 2 133.1012 -4.5
135.079 C9H11O+ 2 135.0804 -10.5
136.0835 C8[13]CH11O+ 1 136.0843 -6.29
137.0946 C9H13O+ 2 137.0961 -10.63
139.0731 C8H11O2+ 2 139.0754 -15.94
141.0689 C11H9+ 2 141.0699 -7.14
142.0763 C11H10+ 2 142.0777 -9.66
143.0838 C11H11+ 2 143.0855 -12.03
144.0561 C10H8O+ 2 144.057 -5.99
144.0902 C11H12+ 1 144.0934 -21.64
145.0641 C10H9O+ 2 145.0648 -4.84
145.0993 C11H13+ 2 145.1012 -13.22
146.0705 C10H10O+ 2 146.0726 -14.69
147.0796 C10H11O+ 2 147.0804 -5.41
147.114 C11H15+ 1 147.1168 -19.39
148.0827 C9[13]CH11O+ 1 148.0843 -11.05
149.0957 C10H13O+ 2 149.0961 -2.53
151.1084 C10H15O+ 1 151.1117 -21.92
153.0674 C12H9+ 2 153.0699 -16.36
155.0845 C12H11+ 2 155.0855 -6.45
156.0907 C12H12+ 2 156.0934 -17.01
157.0998 C12H13+ 2 157.1012 -8.76
158.0717 C11H10O+ 2 158.0726 -5.78
159.0789 C11H11O+ 2 159.0804 -9.85
159.1153 C12H15+ 2 159.1168 -9.6
160.0822 C10[13]CH11O+ 1 160.0843 -13.62
161.0943 C11H13O+ 2 161.0961 -10.86
162.0986 C10[13]CH13O+ 1 162.1 -8.33
163.0916 C11H12F+ 1 163.0918 -1.07
163.1098 C11H15O+ 2 163.1117 -12.03
165.0672 C13H9+ 2 165.0699 -16.49
165.0896 C10H13O2+ 2 165.091 -8.82
166.0751 C13H10+ 2 166.0777 -15.4
167.0852 C13H11+ 2 167.0855 -1.71
169.1002 C13H13+ 2 169.1012 -5.86
171.0773 C12H11O+ 2 171.0804 -18.29
171.1157 C13H15+ 2 171.1168 -6.55
172.0868 C12H12O+ 2 172.0883 -8.62
173.094 C12H13O+ 2 173.0961 -12.29
174.0988 C11[13]CH13O+ 1 174.1 -7
175.1098 C12H15O+ 2 175.1117 -11.3
176.1138 C11[13]CH15O+ 1 176.1156 -10.41
177.0869 C11H13O2+ 1 177.091 -23.22
179.0843 C14H11+ 2 179.0855 -6.81
180.0901 C14H12+ 2 180.0934 -18.14
181.0992 C14H13+ 2 181.1012 -10.71
182.0704 C13H10O+ 2 182.0726 -12.09
183.0795 C13H11O+ 2 183.0804 -4.89
184.0861 C13H12O+ 2 184.0883 -11.88
185.0947 C13H13O+ 2 185.0961 -7.69
186.0979 C12[13]CH13O+ 1 186.1 -11.38
187.11 C10H16FO2+ 2 187.1129 -15.26
188.1181 C9[13]CH16FO2+ 1 188.1168 7
189.1273 C13H17O+ 2 189.1274 -0.72
191.085 C15H11+ 2 191.0855 -2.77
192.0944 C12H13FO+ 2 192.0945 -0.65
193.0989 C15H13+ 2 193.1012 -11.77
194.1057 C15H14+ 2 194.109 -17.07
195.0786 C14H11O+ 2 195.0804 -9.41
195.1135 C15H15+ 2 195.1168 -17.28
196.0856 C14H12O+ 2 196.0883 -13.45
197.095 C14H13O+ 2 197.0961 -5.46
197.1291 C15H17+ 2 197.1325 -16.95
198.1021 C14H14O+ 2 198.1039 -9.35
199.1115 C14H15O+ 2 199.1117 -1.4
200.1175 C13[13]CH15O+ 1 200.1156 9.34
201.0901 C13H13O2+ 2 201.091 -4.54
201.1271 C14H17O+ 2 201.1274 -1.47
203.0826 C16H11+ 2 203.0855 -14.38
204.0911 C16H12+ 2 204.0934 -11.21
205.0968 C16H13+ 1 205.1012 -21.28
206.1045 C16H14+ 1 206.109 -21.72
207.1172 C16H15+ 2 207.1168 1.63
208.0864 C15H12O+ 2 208.0883 -8.78
209.0938 C15H13O+ 2 209.0961 -10.97
209.1325 C16H17+ 2 209.1325 0.06
210.1027 C15H14O+ 2 210.1039 -5.86
211.1104 C15H15O+ 2 211.1117 -6.31
212.1152 C15H16O+ 1 212.1196 -20.73
213.0923 C11H14FO3+ 2 213.0921 0.9
213.1261 C15H17O+ 2 213.1274 -5.86
214.1303 C15H18O+ 1 214.1352 -22.87
217.0993 C17H13+ 2 217.1012 -8.62
218.1067 C17H14+ 2 218.109 -10.39
219.1138 C17H15+ 2 219.1168 -13.59
220.1211 C17H16+ 2 220.1247 -16.25
221.0945 C16H13O+ 2 221.0961 -7.13
222.1022 C16H14O+ 2 222.1039 -7.87
223.1101 C16H15O+ 2 223.1117 -7.2
224.1163 C16H16O+ 2 224.1196 -14.41
225.1253 C16H17O+ 2 225.1274 -9.23
226.13 C15[13]CH17O+ 1 226.1313 -5.74
227.1045 C15H15O2+ 2 227.1067 -9.68
227.1409 C16H19O+ 2 227.143 -9.29
228.1093 C15H16O2+ 1 228.1145 -22.79
229.1205 C15H17O2+ 2 229.1223 -7.99
233.0918 C17H13O+ 2 233.0961 -18.39
233.1321 C18H17+ 2 233.1325 -1.48
234.1001 C17H14O+ 2 234.1039 -16.25
234.1367 C18H18+ 2 234.1403 -15.46
235.1108 C17H15O+ 2 235.1117 -3.81
235.1461 C18H19+ 2 235.1481 -8.82
236.1176 C17H16O+ 2 236.1196 -8.32
237.1256 C17H17O+ 2 237.1274 -7.63
238.1313 C17H18O+ 2 238.1352 -16.34
239.1393 C17H19O+ 2 239.143 -15.63
245.0933 C18H13O+ 2 245.0961 -11.47
245.1318 C19H17+ 2 245.1325 -2.85
246.1013 C18H14O+ 2 246.1039 -10.59
246.1376 C19H18+ 2 246.1403 -11.16
247.1132 C15H16FO2+ 2 247.1129 1.27
247.1448 C19H19+ 2 247.1481 -13.59
248.1165 C18H16O+ 2 248.1196 -12.54
249.126 C18H17O+ 2 249.1274 -5.59
250.1316 C18H18O+ 2 250.1352 -14.6
251.1427 C18H19O+ 2 251.143 -1.31
252.1452 C17[13]CH19O+ 1 252.1469 -7.11
253.1228 C17H17O2+ 2 253.1223 1.87
253.1578 C18H21O+ 2 253.1587 -3.39
257.1324 C20H17+ 2 257.1325 -0.17
259.1108 C19H15O+ 2 259.1117 -3.45
260.114 C18[13]CH15O+ 1 260.1156 -6.31
261.1255 C19H17O+ 2 261.1274 -7.34
261.1615 C20H21+ 2 261.1638 -8.72
262.1335 C19H18O+ 2 262.1352 -6.5
263.1431 C19H19O+ 2 263.143 0.39
264.1473 C19H20O+ 2 264.1509 -13.49
265.1587 C19H21O+ 2 265.1587 0.17
270.1426 C18H19FO+ 2 270.1414 4.16
273.1252 C20H17O+ 2 273.1274 -8.07
274.1314 C20H18O+ 2 274.1352 -13.94
275.1414 C20H19O+ 2 275.143 -5.93
277.1216 C19H17O2+ 2 277.1223 -2.69
277.157 C20H21O+ 2 277.1587 -6.17
278.1657 C20H22O+ 2 278.1665 -2.78
279.1733 C20H23O+ 2 279.1743 -3.85
280.1769 C19[13]CH23O+ 1 280.1782 -4.7
281.1517 C19H21O2+ 2 281.1536 -6.64
288.1511 C21H20O+ 2 288.1509 0.8
292.1417 C20H20O2+ 2 292.1458 -14.14
293.1906 C18H26FO2+ 2 293.1911 -1.88
295.1658 C20H23O2+ 2 295.1693 -11.68
303.1726 C22H23O+ 2 303.1743 -5.82
304.1771 C22H24O+ 2 304.1822 -16.61
306.1591 C21H22O2+ 2 306.1614 -7.65
321.1822 C22H25O2+ 2 321.1849 -8.52
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
115.0544 1024 72
117.069 968 68
119.0848 1140 81
121.0635 4116 293
122.0668 532 37
123.0788 720 51
125.0578 440 31
128.0623 672 47
129.0689 728 51
131.0492 392 27
131.0846 1396 99
133.0636 888 63
133.1006 1836 130
135.079 11900 847
136.0835 1432 101
137.0946 592 42
139.0731 424 30
141.0689 560 39
142.0763 808 57
143.0838 1712 121
144.0561 360 25
144.0902 504 35
145.0641 2228 158
145.0993 2728 194
146.0705 1488 105
147.0796 3412 242
147.114 612 43
148.0827 608 43
149.0957 1204 85
151.1084 372 26
153.0674 396 28
155.0845 816 58
156.0907 512 36
157.0998 1536 109
158.0717 1004 71
159.0789 4492 319
159.1153 800 56
160.0822 712 50
161.0943 14028 999
162.0986 2448 174
163.0916 344 24
163.1098 652 46
165.0672 392 27
165.0896 568 40
166.0751 616 43
167.0852 556 39
169.1002 460 32
171.0773 1168 83
171.1157 880 62
172.0868 644 45
173.094 3512 250
174.0988 380 27
175.1098 2076 147
176.1138 352 25
177.0869 344 24
179.0843 664 47
180.0901 380 27
181.0992 764 54
182.0704 384 27
183.0795 1104 78
184.0861 464 33
185.0947 5464 389
186.0979 912 64
187.11 2012 143
188.1181 336 23
189.1273 1312 93
191.085 496 35
192.0944 436 31
193.0989 968 68
194.1057 548 39
195.0786 1844 131
195.1135 1016 72
196.0856 1012 72
197.095 1128 80
197.1291 336 23
198.1021 660 47
199.1115 1712 121
200.1175 428 30
201.0901 696 49
201.1271 328 23
203.0826 460 32
204.0911 564 40
205.0968 536 38
206.1045 376 26
207.1172 512 36
208.0864 956 68
209.0938 4116 293
209.1325 936 66
210.1027 2332 166
211.1104 2216 157
212.1152 776 55
213.0923 316 22
213.1261 1156 82
214.1303 520 37
217.0993 352 25
218.1067 648 46
219.1138 864 61
220.1211 392 27
221.0945 1240 88
222.1022 3852 274
223.1101 4040 287
224.1163 2104 149
225.1253 2304 164
226.13 544 38
227.1045 852 60
227.1409 664 47
228.1093 384 27
229.1205 640 45
233.0918 308 21
233.1321 592 42
234.1001 612 43
234.1367 300 21
235.1108 1728 123
235.1461 356 25
236.1176 3960 282
237.1256 5684 404
238.1313 1948 138
239.1393 1424 101
245.0933 408 29
245.1318 320 22
246.1013 500 35
246.1376 496 35
247.1132 616 43
247.1448 724 51
248.1165 1288 91
249.126 3252 231
250.1316 1168 83
251.1427 4656 331
252.1452 1364 97
253.1228 312 22
253.1578 1016 72
257.1324 424 30
259.1108 1376 97
260.114 428 30
261.1255 632 45
261.1615 384 27
262.1335 856 60
263.1431 3216 229
264.1473 1632 116
265.1587 752 53
270.1426 388 27
273.1252 1312 93
274.1314 968 68
275.1414 376 26
277.1216 316 22
277.157 1064 75
278.1657 1704 121
279.1733 9296 662
280.1769 2016 143
281.1517 484 34
288.1511 1052 74
292.1417 320 22
293.1906 396 28
295.1658 324 23
303.1726 780 55
304.1771 412 29
306.1591 432 30
321.1822 492 35
//
