ACCESSION: MSBNK-Athens_Univ-AU282506
RECORD_TITLE: Amcinonide; LC-ESI-QTOF; MS2; CE: Ramp 25.7-38.5 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 2825
CH$NAME: Amcinonide
CH$NAME: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1`-cyclopentane]-8-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H35FO7
CH$EXACT_MASS: 502.2366817
CH$SMILES: [H][C@@]12C[C@H]3OC4(CCCC4)O[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
CH$LINK: CAS
51022-69-6
CH$LINK: CHEBI
31199
CH$LINK: KEGG
D01387
CH$LINK: PUBCHEM
CID:443958
CH$LINK: INCHIKEY
ILKJAFIWWBXGDU-MOGDOJJUSA-N
CH$LINK: CHEMSPIDER
392009
CH$LINK: COMPTOX
DTXSID6045905
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.7-38.5 eV
AC$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 11.105 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$FOCUSED_ION: BASE_PEAK 102.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 503.244
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: splash10-03mr-0393000000-8ad18e6df66609a2069d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
85.0642 C5H9O+ 2 85.0648 -6.73
95.0863 C4H12FO+ 2 95.0867 -4.11
101.0231 C4H5O3+ 2 101.0233 -2.12
109.0628 C7H9O+ 1 109.0648 -18.08
119.0849 C9H11+ 2 119.0855 -5.19
121.0638 C8H9O+ 2 121.0648 -7.88
123.0803 C8H11O+ 2 123.0804 -1.24
125.0593 C7H9O2+ 2 125.0597 -2.99
131.084 C10H11+ 2 131.0855 -11.92
133.0635 C9H9O+ 2 133.0648 -9.97
135.0795 C9H11O+ 2 135.0804 -6.65
136.0838 C8[13]CH11O+ 1 136.0843 -4.26
137.0576 C8H9O2+ 2 137.0597 -15.42
139.0743 C8H11O2+ 2 139.0754 -7.25
141.053 C7H9O3+ 2 141.0546 -11.7
143.0843 C11H11+ 2 143.0855 -8.43
144.0546 C10H8O+ 2 144.057 -16.58
145.0632 C10H9O+ 2 145.0648 -10.73
145.1007 C11H13+ 2 145.1012 -3.54
147.0796 C10H11O+ 2 147.0804 -5.85
148.0821 C9[13]CH11O+ 1 148.0843 -14.94
149.0604 C6H10FO3+ 2 149.0608 -3.24
151.0737 C9H11O2+ 2 151.0754 -11.14
152.0796 C8[13]CH11O2+ 1 152.0793 2.49
153.0551 C8H9O3+ 2 153.0546 2.98
153.0896 C9H13O2+ 2 153.091 -9.38
155.0705 C8H11O3+ 2 155.0703 1.66
155.0846 C12H11+ 2 155.0855 -6.29
157.0476 C7H9O4+ 3 157.0495 -12.15
157.0643 C11H9O+ 2 157.0648 -3.21
157.1013 C12H13+ 2 157.1012 0.8
158.0714 C11H10O+ 2 158.0726 -7.89
159.0791 C11H11O+ 2 159.0804 -8.13
160.083 C10[13]CH11O+ 1 160.0843 -8.51
161.0576 C10H9O2+ 2 161.0597 -12.88
161.095 C11H13O+ 2 161.0961 -6.83
162.0967 C10[13]CH13O+ 1 162.1 -20.28
163.0733 C10H11O2+ 2 163.0754 -12.61
165.068 C13H9+ 2 165.0699 -11.21
167.0704 C9H11O3+ 2 167.0703 0.75
167.0822 C13H11+ 1 167.0855 -20.1
169.0629 C12H9O+ 2 169.0648 -11.34
171.0794 C12H11O+ 2 171.0804 -5.99
172.0823 C11[13]CH11O+ 1 172.0843 -11.89
173.0946 C12H13O+ 2 173.0961 -8.39
174.0977 C11[13]CH13O+ 1 174.1 -13.05
175.0752 C11H11O2+ 2 175.0754 -1.15
175.1127 C9H16FO2+ 2 175.1129 -0.78
177.0878 C11H13O2+ 2 177.091 -18.12
179.0681 C10H11O3+ 2 179.0703 -11.97
179.0859 C14H11+ 2 179.0855 1.9
181.0823 C10H13O3+ 1 181.0859 -20.2
183.079 C13H11O+ 2 183.0804 -7.71
185.0575 C12H9O2+ 2 185.0597 -12.1
185.0942 C13H13O+ 2 185.0961 -10.38
186.0986 C12[13]CH13O+ 1 186.1 -7.34
187.0742 C12H11O2+ 2 187.0754 -5.92
187.1102 C13H15O+ 2 187.1117 -8.28
188.0778 C11[13]CH11O2+ 1 188.0793 -8.01
189.0719 C12H10FO+ 3 189.071 4.68
189.0903 C12H13O2+ 2 189.091 -3.49
191.087 C12H12FO+ 3 191.0867 1.78
193.0851 C11H13O3+ 2 193.0859 -4.32
195.0812 C11H12FO2+ 2 195.0816 -1.82
195.1177 C12H16FO+ 2 195.118 -1.56
196.0851 C14H12O+ 2 196.0883 -16.28
197.0798 C10H13O4+ 3 197.0808 -5.4
197.0954 C14H13O+ 2 197.0961 -3.42
197.1318 C15H17+ 2 197.1325 -3.46
198.101 C14H14O+ 2 198.1039 -14.65
199.074 C13H11O2+ 2 199.0754 -6.67
199.11 C14H15O+ 2 199.1117 -8.92
200.0808 C13H12O2+ 2 200.0832 -11.78
201.0903 C13H13O2+ 2 201.091 -3.48
201.126 C14H17O+ 2 201.1274 -7.11
203.1066 C13H15O2+ 2 203.1067 -0.43
205.0672 C12H10FO2+ 4 205.0659 6.04
205.0997 C16H13+ 2 205.1012 -7.06
207.0814 C12H12FO2+ 3 207.0816 -0.85
207.1167 C16H15+ 2 207.1168 -0.4
208.0875 C15H12O+ 2 208.0883 -3.69
209.0957 C15H13O+ 2 209.0961 -1.88
210.1019 C15H14O+ 2 210.1039 -9.78
211.0141 C16H3O+ 2 211.0178 -17.74
211.0731 C14H11O2+ 2 211.0754 -10.47
211.1111 C15H15O+ 2 211.1117 -3.13
212.015 C9H5FO5+ 2 212.0116 16.29
212.1164 C14[13]CH15O+ 1 212.1156 3.71
213.0142 C16H2F+ 3 213.0135 3.06
213.0889 C14H13O2+ 2 213.091 -9.81
213.1269 C15H17O+ 2 213.1274 -2.2
214.0949 C13[13]CH13O2+ 1 214.0949 -0.27
214.1295 C14[13]CH17O+ 1 214.1313 -8.39
215.1061 C14H15O2+ 2 215.1067 -2.69
215.1424 C15H19O+ 2 215.143 -2.85
217.1003 C17H13+ 2 217.1012 -3.83
219.1153 C17H15+ 2 219.1168 -7.17
220.0848 C16H12O+ 2 220.0883 -15.79
221.0971 C13H14FO2+ 3 221.0972 -0.52
221.1335 C14H18FO+ 3 221.1336 -0.62
222.1006 C16H14O+ 2 222.1039 -14.79
223.111 C16H15O+ 2 223.1117 -3.11
224.117 C15[13]CH15O+ 1 224.1156 6.2
225.0307 C17H5O+ 2 225.0335 -12.36
225.0879 C15H13O2+ 2 225.091 -13.73
225.1264 C16H17O+ 2 225.1274 -4.5
226.1293 C15[13]CH17O+ 1 226.1313 -8.98
227.0276 C17H4F+ 1 227.0292 -6.75
227.1042 C15H15O2+ 2 227.1067 -10.63
227.1428 C13H20FO2+ 2 227.1442 -6.1
228.1476 C12[13]CH20FO2+ 1 228.1481 -1.99
229.1 C18H13+ 2 229.1012 -5
232.123 C18H16+ 2 232.1247 -7.2
233.0954 C17H13O+ 2 233.0961 -3.05
233.1315 C18H17+ 2 233.1325 -4.11
234.1037 C17H14O+ 2 234.1039 -0.89
235.111 C17H15O+ 2 235.1117 -2.98
235.147 C18H19+ 2 235.1481 -4.62
236.1168 C16[13]CH15O+ 1 236.1156 4.69
237.0894 C16H13O2+ 2 237.091 -6.93
237.126 C17H17O+ 2 237.1274 -5.86
238.1311 C16[13]CH17O+ 1 238.1313 -0.83
239.1063 C16H15O2+ 2 239.1067 -1.52
239.1422 C17H19O+ 2 239.143 -3.54
240.1443 C16[13]CH19O+ 1 240.1469 -11.01
241.1212 C16H17O2+ 2 241.1223 -4.52
241.1549 C17H21O+ 2 241.1587 -15.8
242.1267 C15[13]CH17O2+ 1 242.1262 2.16
243.1179 C16H16FO+ 4 243.118 -0.35
243.1374 C16H19O2+ 2 243.138 -2.15
244.1236 C19H16+ 2 244.1247 -4.12
245.0968 C15H14FO2+ 3 245.0972 -1.61
245.132 C19H17+ 2 245.1325 -1.92
246.1035 C18H14O+ 2 246.1039 -1.59
247.1086 C18H15O+ 2 247.1117 -12.79
247.1442 C19H19+ 2 247.1481 -15.99
248.1167 C18H16O+ 2 248.1196 -11.72
249.0928 C14H14FO3+ 3 249.0921 2.67
249.1263 C15H18FO2+ 2 249.1285 -8.93
250.1323 C14[13]CH18FO2+ 1 250.1324 -0.73
251.1054 C17H15O2+ 2 251.1067 -4.83
251.1423 C18H19O+ 2 251.143 -2.84
252.1469 C17[13]CH19O+ 1 252.1469 -0.16
253.1217 C17H17O2+ 2 253.1223 -2.41
253.1583 C18H21O+ 3 253.1587 -1.74
254.1242 C17H18O2+ 1 254.1301 -23.51
254.1625 C17[13]CH21O+ 1 254.1626 -0.26
255.1016 C16H15O3+ 2 255.1016 0.1
255.1369 C17H19O2+ 2 255.138 -4.28
257.1304 C20H17+ 2 257.1325 -8.09
259.1116 C19H15O+ 3 259.1117 -0.57
260.1192 C19H16O+ 3 260.1196 -1.37
261.1267 C19H17O+ 2 261.1274 -2.63
262.1308 C18[13]CH17O+ 1 262.1313 -1.99
263.1063 C18H15O2+ 3 263.1067 -1.28
263.1417 C19H19O+ 2 263.143 -5.22
264.1123 C18H16O2+ 2 264.1145 -8.07
264.1474 C18[13]CH19O+ 1 264.1469 1.62
265.1195 C18H17O2+ 2 265.1223 -10.61
265.1589 C19H21O+ 3 265.1587 0.93
266.1597 C18[13]CH21O+ 1 266.1626 -10.99
267.1368 C18H19O2+ 2 267.138 -4.4
267.1692 C19H23O+ 2 267.1743 -19.32
268.1404 C17[13]CH19O2+ 1 268.1419 -5.57
269.1181 C14H18FO4+ 2 269.1184 -0.94
269.1537 C18H21O2+ 3 269.1536 0.27
270.1565 C17[13]CH21O2+ 1 270.1575 -3.85
273.1297 C17H18FO2+ 4 273.1285 4.18
275.1418 C20H19O+ 2 275.143 -4.4
276.1464 C19[13]CH19O+ 1 276.1469 -2.06
277.1227 C19H17O2+ 3 277.1223 1.27
277.1554 C20H21O+ 2 277.1587 -11.91
278.1278 C19H18O2+ 2 278.1301 -8.24
278.1627 C19[13]CH21O+ 1 278.1626 0.54
279.0978 C18H15O3+ 2 279.1016 -13.42
279.1371 C19H19O2+ 3 279.138 -3.13
279.1742 C20H23O+ 3 279.1743 -0.41
280.1426 C18[13]CH19O2+ 1 280.1419 2.56
281.1532 C19H21O2+ 3 281.1536 -1.28
282.1549 C18[13]CH21O2+ 1 282.1575 -9.16
283.1667 C16H24FO3+ 2 283.1704 -12.94
284.178 C15[13]CH24FO3+ 1 284.1743 12.97
285.1259 C21H17O+ 2 285.1274 -5.21
286.1336 C21H18O+ 2 286.1352 -5.61
288.1158 C17H17FO3+ 3 288.1156 0.63
291.1391 C17H20FO3+ 3 291.1391 0.04
292.1386 C13H21FO6+ 2 292.1317 23.6
293.1539 C20H21O2+ 3 293.1536 0.9
294.1564 C19[13]CH21O2+ 1 294.1575 -3.78
295.1333 C19H19O3+ 2 295.1329 1.5
295.147 C23H19+ 3 295.1481 -3.92
295.1605 C16H23O5+ 2 295.154 22.17
296.1362 C18[13]CH19O3+ 1 296.1368 -2.08
296.158 C22[13]CH19+ 1 296.152 20.25
297.1481 C19H21O3+ 2 297.1485 -1.34
298.1494 C18[13]CH21O3+ 1 298.1524 -10.23
299.1416 C22H19O+ 3 299.143 -4.81
299.1632 C19H23O3+ 2 299.1642 -3.27
301.1581 C22H21O+ 3 301.1587 -1.95
303.1381 C21H19O2+ 3 303.138 0.44
304.142 C20[13]CH19O2+ 1 304.1419 0.3
305.15 C21H21O2+ 2 305.1536 -11.81
309.1483 C20H21O3+ 2 309.1485 -0.67
311.1645 C20H23O3+ 2 311.1642 1.14
312.1672 C19[13]CH23O3+ 1 312.1681 -2.93
313.1607 C20H22FO2+ 4 313.1598 2.77
319.1327 C21H19O3+ 2 319.1329 -0.59
321.1486 C21H21O3+ 2 321.1485 0.17
322.1523 C20[13]CH21O3+ 1 322.1524 -0.38
323.1546 C14H24FO7+ 2 323.1501 13.9
335.1668 C19H24FO4+ 2 335.1653 4.52
337.1437 C21H21O4+ 3 337.1434 0.81
339.1586 C21H23O4+ 3 339.1591 -1.52
340.1624 C20[13]CH23O4+ 1 340.163 -1.59
341.1559 C21H22FO3+ 3 341.1547 3.32
345.1527 C20H22FO4+ 2 345.1497 8.85
353.1745 C22H25O4+ 3 353.1747 -0.81
354.1768 C21[13]CH25O4+ 1 354.1786 -5.2
357.1704 C21H25O5+ 4 357.1697 2.03
358.1732 C20[13]CH25O5+ 1 358.1736 -1.09
359.1622 C24H23O3+ 2 359.1642 -5.41
360.1656 C24H24O3+ 4 360.172 -17.77
363.1611 C23H23O4+ 3 363.1591 5.56
364.1633 C22[13]CH23O4+ 1 364.163 0.86
377.1761 C21H26FO5+ 3 377.1759 0.61
381.169 C23H25O5+ 3 381.1697 -1.58
382.1728 C22[13]CH25O5+ 1 382.1736 -2.09
383.1723 C23H24FO4+ 3 383.1653 18.12
387.1975 C23H28FO4+ 2 387.1966 2.27
399.1801 C23H27O6+ 3 399.1802 -0.17
400.1839 C22[13]CH27O6+ 1 400.1841 -0.62
423.2169 C26H31O5+ 2 423.2166 0.64
449.1497 C26H25O7+ 2 449.1595 -21.75
465.2289 C28H33O6+ 2 465.2272 3.74
466.2296 C27[13]CH33O6+ 1 466.2311 -3.14
483.2329 C28H35O7+ 1 483.2377 -9.9
PK$NUM_PEAK: 236
PK$PEAK: m/z int. rel.int.
85.0642 380 17
95.0863 304 14
101.0231 520 24
109.0628 368 17
119.0849 444 20
121.0638 2876 132
123.0803 696 32
125.0593 448 20
131.084 380 17
133.0635 1676 77
135.0795 2928 135
136.0838 376 17
137.0576 1536 70
139.0743 720 33
141.053 368 17
143.0843 1244 57
144.0546 332 15
145.0632 1308 60
145.1007 388 17
147.0796 10328 477
148.0821 1068 49
149.0604 456 21
151.0737 3036 140
152.0796 316 14
153.0551 476 21
153.0896 1140 52
155.0705 884 40
155.0846 548 25
157.0476 312 14
157.0643 320 14
157.1013 336 15
158.0714 436 20
159.0791 4236 195
160.083 352 16
161.0576 2776 128
161.095 3488 161
162.0967 432 19
163.0733 924 42
165.068 384 17
167.0704 1132 52
167.0822 316 14
169.0629 816 37
171.0794 7684 355
172.0823 956 44
173.0946 5496 254
174.0977 636 29
175.0752 560 25
175.1127 340 15
177.0878 336 15
179.0681 744 34
179.0859 556 25
181.0823 484 22
183.079 900 41
185.0575 436 20
185.0942 4420 204
186.0986 708 32
187.0742 6300 291
187.1102 1608 74
188.0778 888 41
189.0719 316 14
189.0903 932 43
191.087 304 14
193.0851 440 20
195.0812 688 31
195.1177 744 34
196.0851 328 15
197.0798 612 28
197.0954 2180 100
197.1318 1456 67
198.101 776 35
199.074 472 21
199.11 2124 98
200.0808 328 15
201.0903 708 32
201.126 356 16
203.1066 436 20
205.0672 1244 57
205.0997 612 28
207.0814 364 16
207.1167 744 34
208.0875 528 24
209.0957 2276 105
210.1019 1228 56
211.0141 3188 147
211.0731 532 24
211.1111 3900 180
212.015 456 21
212.1164 964 44
213.0142 904 41
213.0889 1108 51
213.1269 14500 670
214.0949 324 14
214.1295 2104 97
215.1061 384 17
215.1424 536 24
217.1003 312 14
219.1153 420 19
220.0848 304 14
221.0971 1340 61
221.1335 404 18
222.1006 804 37
223.111 8652 399
224.117 2164 100
225.0307 952 43
225.0879 596 27
225.1264 10104 466
226.1293 1600 73
227.0276 396 18
227.1042 648 29
227.1428 1416 65
228.1476 304 14
229.1 320 14
232.123 424 19
233.0954 800 36
233.1315 736 34
234.1037 524 24
235.111 4200 194
235.147 600 27
236.1168 1144 52
237.0894 592 27
237.126 6296 290
238.1311 1052 48
239.1063 664 30
239.1422 2712 125
240.1443 512 23
241.1212 2264 104
241.1549 620 28
242.1267 500 23
243.1179 580 26
243.1374 612 28
244.1236 340 15
245.0968 368 17
245.132 652 30
246.1035 552 25
247.1086 988 45
247.1442 600 27
248.1167 808 37
249.0928 304 14
249.1263 3812 176
250.1323 924 42
251.1054 1340 61
251.1423 4472 206
252.1469 1016 46
253.1217 2448 113
253.1583 4116 190
254.1242 892 41
254.1625 636 29
255.1016 312 14
255.1369 1164 53
257.1304 688 31
259.1116 744 34
260.1192 1828 84
261.1267 4856 224
262.1308 1504 69
263.1063 676 31
263.1417 9232 426
264.1123 472 21
264.1474 1864 86
265.1195 712 32
265.1589 6580 304
266.1597 1420 65
267.1368 2408 111
267.1692 344 15
268.1404 720 33
269.1181 480 22
269.1537 1812 83
270.1565 528 24
273.1297 488 22
275.1418 11776 544
276.1464 2648 122
277.1227 2704 124
277.1554 1224 56
278.1278 1220 56
278.1627 316 14
279.0978 508 23
279.1371 6600 305
279.1742 392 18
280.1426 1472 68
281.1532 5820 268
282.1549 1072 49
283.1667 1748 80
284.178 352 16
285.1259 1312 60
286.1336 512 23
288.1158 920 42
291.1391 944 43
292.1386 396 18
293.1539 15144 699
294.1564 4156 192
295.1333 1776 82
295.147 1132 52
295.1605 952 43
296.1362 388 17
296.158 388 17
297.1481 1460 67
298.1494 320 14
299.1416 392 18
299.1632 300 13
301.1581 300 13
303.1381 7116 328
304.142 2428 112
305.15 496 22
309.1483 972 44
311.1645 8164 377
312.1672 1736 80
313.1607 1500 69
319.1327 512 23
321.1486 21616 999
322.1523 4124 190
323.1546 892 41
335.1668 500 23
337.1437 488 22
339.1586 18024 832
340.1624 4496 207
341.1559 1028 47
345.1527 372 17
353.1745 2088 96
354.1768 472 21
357.1704 3608 166
358.1732 956 44
359.1622 792 36
360.1656 412 19
363.1611 1612 74
364.1633 584 26
377.1761 572 26
381.169 5584 258
382.1728 1040 48
383.1723 428 19
387.1975 312 14
399.1801 3372 155
400.1839 1124 51
423.2169 508 23
449.1497 628 29
465.2289 3992 184
466.2296 1004 46
483.2329 352 16
//
