ACCESSION: MSBNK-Athens_Univ-AU282502
RECORD_TITLE: Amcinonide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.149 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$FOCUSED_ION: BASE_PEAK 503.2429
MS$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: splash10-007c-0159200000-d4d673c8495443a4acef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0637 C8H9O+ 2 121.0648 -9.27
123.0802 C8H11O+ 2 123.0804 -1.76
133.0645 C9H9O+ 2 133.0648 -2.43
135.0799 C9H11O+ 2 135.0804 -3.69
137.0583 C8H9O2+ 2 137.0597 -9.93
145.0641 C10H9O+ 2 145.0648 -4.54
147.079 C10H11O+ 2 147.0804 -9.59
148.0816 C9[13]CH11O+ 1 148.0843 -18.42
151.074 C9H11O2+ 2 151.0754 -8.83
153.0898 C9H13O2+ 2 153.091 -8.11
155.0688 C8H11O3+ 2 155.0703 -9.76
157.0479 C7H9O4+ 3 157.0495 -10.24
159.0779 C11H11O+ 2 159.0804 -16.26
161.0586 C10H9O2+ 2 161.0597 -6.89
161.0949 C11H13O+ 2 161.0961 -7.39
163.073 C10H11O2+ 2 163.0754 -14.24
167.07 C9H11O3+ 2 167.0703 -1.38
169.0617 C12H9O+ 1 169.0648 -18.3
170.9843 C10FO2+ 1 170.9877 -19.72
171.0786 C12H11O+ 2 171.0804 -10.73
172.0837 C11[13]CH11O+ 1 172.0843 -3.89
173.0949 C12H13O+ 2 173.0961 -7.1
174.0992 C11[13]CH13O+ 1 174.1 -4.66
177.0918 C8H14FO3+ 2 177.0921 -1.97
179.0691 C10H11O3+ 2 179.0703 -6.29
181.0853 C10H13O3+ 2 181.0859 -3.25
183.0792 C13H11O+ 2 183.0804 -6.57
185.0581 C12H9O2+ 2 185.0597 -8.94
185.0952 C13H13O+ 2 185.0961 -4.62
187.0737 C12H11O2+ 2 187.0754 -8.8
187.1112 C13H15O+ 2 187.1117 -2.67
188.0779 C11[13]CH11O2+ 1 188.0793 -6.99
189.0897 C12H13O2+ 2 189.091 -6.67
193.0844 C11H13O3+ 2 193.0859 -7.97
195.1018 C11H15O3+ 2 195.1016 1.31
197.0787 C10H13O4+ 3 197.0808 -10.8
197.0952 C14H13O+ 2 197.0961 -4.69
197.1322 C15H17+ 2 197.1325 -1.5
199.0738 C13H11O2+ 2 199.0754 -7.66
199.1103 C14H15O+ 2 199.1117 -7.22
201.0917 C10H14FO3+ 2 201.0921 -2.17
203.1052 C13H15O2+ 2 203.1067 -7.28
205.0643 C15H9O+ 2 205.0648 -2.49
207.1182 C13H16FO+ 3 207.118 1.21
209.0968 C12H14FO2+ 3 209.0972 -1.86
211.0161 C16H3O+ 2 211.0178 -8.3
211.1125 C15H15O+ 3 211.1117 3.49
212.018 C15[13]CH3O+ 1 212.0217 -17.75
212.1152 C14[13]CH15O+ 1 212.1156 -2.15
213.0917 C11H14FO3+ 3 213.0921 -2.27
213.1262 C15H17O+ 2 213.1274 -5.47
214.1302 C14[13]CH17O+ 1 214.1313 -4.93
215.107 C14H15O2+ 2 215.1067 1.82
215.1392 C15H19O+ 2 215.143 -18.03
221.0816 C9H14FO5+ 2 221.082 -1.54
221.0953 C16H13O+ 2 221.0961 -3.46
223.1107 C16H15O+ 2 223.1117 -4.51
224.1145 C15[13]CH15O+ 1 224.1156 -4.9
225.0289 C17H5O+ 1 225.0335 -20.28
225.1266 C16H17O+ 2 225.1274 -3.71
226.1313 C15[13]CH17O+ 1 226.1313 0.17
227.1075 C12H16FO3+ 3 227.1078 -1.29
227.1433 C16H19O+ 3 227.143 1.17
235.111 C17H15O+ 2 235.1117 -3.24
236.1151 C17H16O+ 2 236.1196 -18.82
237.1263 C17H17O+ 2 237.1274 -4.67
238.1297 C16[13]CH17O+ 1 238.1313 -6.58
239.0931 C9H16FO6+ 2 239.0925 2.15
239.1052 C16H15O2+ 2 239.1067 -6.25
239.142 C14H20FO2+ 2 239.1442 -9.32
240.1501 C13[13]CH20FO2+ 1 240.1481 8.4
241.1221 C16H17O2+ 2 241.1223 -0.99
242.1249 C15[13]CH17O2+ 1 242.1262 -5.22
243.1375 C16H19O2+ 2 243.138 -1.72
249.1276 C18H17O+ 3 249.1274 0.79
250.1326 C17[13]CH17O+ 1 250.1313 5.11
251.1057 C17H15O2+ 2 251.1067 -3.64
251.1422 C15H20FO2+ 2 251.1442 -7.74
252.1481 C14[13]CH20FO2+ 1 252.1481 0.15
253.1215 C17H17O2+ 2 253.1223 -3.17
253.1584 C18H21O+ 3 253.1587 -1.13
254.1254 C16[13]CH17O2+ 1 254.1262 -3.2
254.161 C17[13]CH21O+ 1 254.1626 -6.14
255.1362 C17H19O2+ 2 255.138 -6.88
259.1132 C16H16FO2+ 4 259.1129 1.26
261.1268 C16H18FO2+ 3 261.1285 -6.61
262.1357 C15[13]CH18FO2+ 1 262.1324 12.48
263.1428 C19H19O+ 3 263.143 -0.92
264.1455 C18[13]CH19O+ 1 264.1469 -5.31
265.1201 C18H17O2+ 2 265.1223 -8.2
265.158 C19H21O+ 3 265.1587 -2.73
266.1619 C18[13]CH21O+ 1 266.1626 -2.43
267.1368 C18H19O2+ 2 267.138 -4.38
268.14 C17[13]CH19O2+ 1 268.1419 -6.89
269.1179 C14H18FO4+ 2 269.1184 -1.89
269.1526 C18H21O2+ 2 269.1536 -3.8
275.1423 C20H19O+ 3 275.143 -2.77
276.1454 C19[13]CH19O+ 1 276.1469 -5.67
277.1224 C19H17O2+ 3 277.1223 0.42
277.1586 C20H21O+ 3 277.1587 -0.22
278.1266 C19H18O2+ 2 278.1301 -12.6
279.1369 C19H19O2+ 3 279.138 -3.77
280.1394 C18[13]CH19O2+ 1 280.1419 -8.71
281.1527 C19H21O2+ 3 281.1536 -3.1
282.1565 C18[13]CH21O2+ 1 282.1575 -3.64
283.1364 C15H20FO4+ 2 283.134 8.57
283.1684 C19H23O2+ 3 283.1693 -2.97
284.1724 C18[13]CH23O2+ 1 284.1732 -2.59
285.1277 C21H17O+ 4 285.1274 1.11
288.1476 C21H20O+ 2 288.1509 -11.47
291.1395 C17H20FO3+ 3 291.1391 1.36
293.1533 C20H21O2+ 3 293.1536 -1.14
294.1572 C19[13]CH21O2+ 1 294.1575 -1.19
295.1346 C19H19O3+ 2 295.1329 5.77
295.1536 C16H23O5+ 4 295.154 -1.24
296.1356 C18[13]CH19O3+ 1 296.1368 -4
297.1477 C19H21O3+ 2 297.1485 -2.72
298.1517 C18[13]CH21O3+ 1 298.1524 -2.55
299.162 C19H23O3+ 2 299.1642 -7.16
301.154 C22H21O+ 2 301.1587 -15.58
301.1693 C12H26FO7+ 2 301.1657 11.87
303.1377 C21H19O2+ 3 303.138 -0.9
304.1406 C20[13]CH19O2+ 1 304.1419 -4.23
305.152 C21H21O2+ 3 305.1536 -5.15
309.1483 C20H21O3+ 2 309.1485 -0.85
311.1642 C20H23O3+ 2 311.1642 0.19
312.1668 C19[13]CH23O3+ 1 312.1681 -4.07
313.1586 C23H21O+ 4 313.1587 -0.35
314.1642 C23H22O+ 2 314.1665 -7.43
319.1391 C18H20FO4+ 2 319.134 15.86
321.1482 C21H21O3+ 2 321.1485 -0.88
322.1513 C20[13]CH21O3+ 1 322.1524 -3.61
323.1527 C14H24FO7+ 2 323.1501 8.21
324.1478 C24H20O+ 2 324.1509 -9.5
325.1813 C18H26FO4+ 2 325.181 1
327.1627 C17H24FO5+ 2 327.1602 7.68
329.1719 C24H22F+ 3 329.17 5.68
331.1684 C23H23O2+ 3 331.1693 -2.5
335.1647 C22H23O3+ 2 335.1642 1.51
337.1418 C21H21O4+ 3 337.1434 -4.7
339.1592 C25H20F+ 3 339.1544 14.16
340.1622 C24[13]CH20F+ 1 340.1583 11.63
341.1603 C23[13]C2H20F+ 1 341.1616 -3.88
342.1622 C21H23FO3+ 3 342.1626 -0.96
343.1525 C20H23O5+ 4 343.154 -4.3
343.1952 C18H28FO5+ 2 343.1915 10.72
353.1751 C22H25O4+ 3 353.1747 1.04
354.1781 C21[13]CH25O4+ 1 354.1786 -1.51
357.1692 C21H25O5+ 4 357.1697 -1.27
358.173 C20[13]CH25O5+ 1 358.1736 -1.58
359.1631 C21H24FO4+ 2 359.1653 -6.24
359.2013 C22H28FO3+ 3 359.2017 -1.06
360.1708 C20[13]CH24FO4+ 1 360.1692 4.44
361.179 C24H25O3+ 2 361.1798 -2.35
363.1585 C20H24FO5+ 3 363.1602 -4.68
364.1646 C19[13]CH24FO5+ 1 364.1641 1.35
369.1294 C25H18FO2+ 4 369.1285 2.43
371.1857 C22H27O5+ 3 371.1853 1.05
377.1758 C21H26FO5+ 3 377.1759 -0.23
377.2135 C22H30FO4+ 2 377.2123 3.39
378.2143 C25H30O3+ 3 378.2189 -12.39
381.1695 C23H25O5+ 3 381.1697 -0.35
382.1717 C22[13]CH25O5+ 1 382.1736 -4.74
383.1693 C23H24FO4+ 2 383.1653 10.3
384.1779 C23H25FO4+ 2 384.1731 12.35
387.2002 C23H28FO4+ 2 387.1966 9.19
395.2183 C25H31O4+ 2 395.2217 -8.49
399.1799 C23H27O6+ 3 399.1802 -0.8
400.1833 C22[13]CH27O6+ 1 400.1841 -2.03
401.1798 C23H26FO5+ 2 401.1759 9.83
402.1807 C26H26O4+ 2 402.1826 -4.7
405.2058 C26H29O4+ 2 405.206 -0.54
406.209 C25[13]CH29O4+ 1 406.2099 -2.27
419.1843 C26H27O5+ 2 419.1853 -2.34
420.1896 C25[13]CH27O5+ 1 420.1892 0.89
423.2166 C26H31O5+ 2 423.2166 -0.07
424.217 C25[13]CH31O5+ 1 424.2205 -8.26
425.2158 C26H30FO4+ 1 425.2123 8.26
431.1511 C23H24FO7+ 2 431.1501 2.36
441.2288 C26H33O6+ 2 441.2272 3.62
442.2308 C25[13]CH33O6+ 1 442.2311 -0.65
443.2248 C26H32FO5+ 1 443.2228 4.41
449.1505 C26H25O7+ 2 449.1595 -19.89
450.1541 C25[13]CH25O7+ 1 450.1634 -20.59
451.1528 C26H24FO6+ 1 451.1551 -5.17
465.2274 C28H33O6+ 2 465.2272 0.61
466.2303 C27[13]CH33O6+ 1 466.2311 -1.69
467.2365 C28H35O6+ 2 467.2428 -13.46
469.164 C26H26FO7+ 1 469.1657 -3.65
483.2377 C28H35O7+ 1 483.2377 -0.1
484.2394 C27[13]CH35O7+ 1 484.2416 -4.63
485.2428 C28H34FO6+ 1 485.2334 19.31
487.1227 C28H20FO7+ 1 487.1188 8.17
488.1313 C27[13]CH20FO7+ 1 488.1227 17.6
503.2449 C28H36FO7+ 1 503.244 1.77
504.2471 C27[13]CH36FO7+ 1 504.2479 -1.43
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
121.0637 724 14
123.0802 316 6
133.0645 388 7
135.0799 1236 24
137.0583 492 9
145.0641 384 7
147.079 4364 85
148.0816 384 7
151.074 1808 35
153.0898 1288 25
155.0688 596 11
157.0479 400 7
159.0779 1452 28
161.0586 1212 23
161.0949 1316 25
163.073 524 10
167.07 416 8
169.0617 332 6
170.9843 548 10
171.0786 2488 48
172.0837 504 9
173.0949 1608 31
174.0992 300 5
177.0918 332 6
179.0691 844 16
181.0853 360 7
183.0792 408 8
185.0581 348 6
185.0952 1868 36
187.0737 3864 75
187.1112 484 9
188.0779 764 15
189.0897 740 14
193.0844 412 8
195.1018 780 15
197.0787 452 8
197.0952 1056 20
197.1322 444 8
199.0738 364 7
199.1103 656 12
201.0917 480 9
203.1052 364 7
205.0643 500 9
207.1182 300 5
209.0968 940 18
211.0161 1032 20
211.1125 1612 31
212.018 300 5
212.1152 384 7
213.0917 588 11
213.1262 6248 122
214.1302 1164 22
215.107 556 10
215.1392 396 7
221.0816 408 8
221.0953 848 16
223.1107 5748 113
224.1145 1564 30
225.0289 896 17
225.1266 5116 100
226.1313 1036 20
227.1075 528 10
227.1433 1220 23
235.111 1468 28
236.1151 516 10
237.1263 2912 57
238.1297 800 15
239.0931 836 16
239.1052 892 17
239.142 1700 33
240.1501 496 9
241.1221 1836 36
242.1249 452 8
243.1375 716 14
249.1276 1456 28
250.1326 408 8
251.1057 484 9
251.1422 2332 45
252.1481 624 12
253.1215 1832 36
253.1584 4068 80
254.1254 392 7
254.161 804 15
255.1362 1484 29
259.1132 484 9
261.1268 2744 53
262.1357 848 16
263.1428 4404 86
264.1455 916 18
265.1201 544 10
265.158 4372 85
266.1619 1052 20
267.1368 1916 37
268.14 432 8
269.1179 688 13
269.1526 968 19
275.1423 6128 120
276.1454 1632 32
277.1224 1612 31
277.1586 744 14
278.1266 1032 20
279.1369 5796 113
280.1394 1076 21
281.1527 6404 125
282.1565 1340 26
283.1364 712 14
283.1684 3752 73
284.1724 900 17
285.1277 780 15
288.1476 316 6
291.1395 796 15
293.1533 16636 327
294.1572 3924 77
295.1346 2124 41
295.1536 928 18
296.1356 404 7
297.1477 1872 36
298.1517 380 7
299.162 448 8
301.154 312 6
301.1693 360 7
303.1377 7280 143
304.1406 1792 35
305.152 736 14
309.1483 1056 20
311.1642 16412 322
312.1668 4188 82
313.1586 1672 32
314.1642 708 13
319.1391 364 7
321.1482 30624 602
322.1513 7888 155
323.1527 1444 28
324.1478 448 8
325.1813 360 7
327.1627 372 7
329.1719 584 11
331.1684 488 9
335.1647 488 9
337.1418 416 8
339.1592 50796 999
340.1622 12804 251
341.1603 2680 52
342.1622 904 17
343.1525 552 10
343.1952 360 7
353.1751 5396 106
354.1781 1536 30
357.1692 11016 216
358.173 2672 52
359.1631 1848 36
359.2013 492 9
360.1708 472 9
361.179 412 8
363.1585 4108 80
364.1646 952 18
369.1294 368 7
371.1857 1472 28
377.1758 356 7
377.2135 636 12
378.2143 340 6
381.1695 15852 311
382.1717 4920 96
383.1693 1244 24
384.1779 328 6
387.2002 488 9
395.2183 672 13
399.1799 23860 469
400.1833 6916 136
401.1798 2336 45
402.1807 396 7
405.2058 1196 23
406.209 324 6
419.1843 900 17
420.1896 412 8
423.2166 2768 54
424.217 964 18
425.2158 320 6
431.1511 300 5
441.2288 1612 31
442.2308 520 10
443.2248 556 10
449.1505 2240 44
450.1541 788 15
451.1528 596 11
465.2274 14524 285
466.2303 4012 78
467.2365 1132 22
469.164 304 5
483.2377 8760 172
484.2394 3364 66
485.2428 768 15
487.1227 1656 32
488.1313 312 6
503.2449 1800 35
504.2471 584 11
//
