ACCESSION: MSBNK-Athens_Univ-AU282503
RECORD_TITLE: Amcinonide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.166 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$FOCUSED_ION: BASE_PEAK 503.2436
MS$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: splash10-03mu-0394000000-30fb6f30739779cdc74d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.064 C8H9O+ 2 121.0648 -6.17
122.0693 C7[13]CH9O+ 1 122.0687 4.59
123.0442 C7H7O2+ 2 123.0441 1.51
123.0791 C8H11O+ 2 123.0804 -10.7
125.0578 C7H9O2+ 2 125.0597 -15.17
129.0535 C6H9O3+ 2 129.0546 -8.73
131.0846 C10H11+ 2 131.0855 -6.7
133.0639 C9H9O+ 2 133.0648 -6.99
135.0797 C9H11O+ 2 135.0804 -5.21
137.0583 C8H9O2+ 2 137.0597 -10.26
139.0751 C8H11O2+ 2 139.0754 -2.1
143.0846 C11H11+ 2 143.0855 -6.69
145.0647 C10H9O+ 2 145.0648 -0.35
145.1011 C11H13+ 2 145.1012 -0.26
147.0791 C10H11O+ 2 147.0804 -8.94
148.0819 C9[13]CH11O+ 1 148.0843 -16.67
149.058 C9H9O2+ 2 149.0597 -11.18
151.0742 C9H11O2+ 2 151.0754 -7.68
152.0793 C8[13]CH11O2+ 1 152.0793 0.13
153.0531 C8H9O3+ 2 153.0546 -9.64
153.0898 C9H13O2+ 2 153.091 -7.75
155.0688 C8H11O3+ 2 155.0703 -9.57
155.0844 C12H11+ 2 155.0855 -7.08
157.0493 C7H9O4+ 2 157.0495 -1.4
157.0616 C11H9O+ 1 157.0648 -20.02
159.0796 C11H11O+ 2 159.0804 -5.06
160.0847 C10[13]CH11O+ 1 160.0843 2.16
161.0581 C10H9O2+ 2 161.0597 -10.04
161.0951 C11H13O+ 2 161.0961 -6.26
162.0644 C9[13]CH9O2+ 1 162.0636 4.99
162.0985 C10[13]CH13O+ 1 162.1 -9.47
163.0729 C10H11O2+ 2 163.0754 -14.79
165.0703 C13H9+ 2 165.0699 2.81
167.0689 C9H11O3+ 2 167.0703 -8.15
167.0846 C13H11+ 2 167.0855 -5.61
169.0481 C8H9O4+ 3 169.0495 -8.19
169.0634 C12H9O+ 2 169.0648 -8.3
169.0862 C9H13O3+ 2 169.0859 1.68
170.0691 C12H10O+ 1 170.0726 -20.95
171.0788 C12H11O+ 2 171.0804 -9.74
172.0822 C11[13]CH11O+ 1 172.0843 -12.38
173.0949 C12H13O+ 2 173.0961 -6.61
175.0749 C11H11O2+ 2 175.0754 -2.5
175.1086 C12H15O+ 2 175.1117 -18.06
177.0911 C11H13O2+ 2 177.091 0.39
179.0693 C10H11O3+ 2 179.0703 -5.2
179.0855 C14H11+ 2 179.0855 -0.19
183.0791 C13H11O+ 2 183.0804 -7.39
184.0846 C12[13]CH11O+ 1 184.0843 1.49
185.0575 C12H9O2+ 2 185.0597 -11.71
185.0951 C13H13O+ 2 185.0961 -5.56
186.0995 C12[13]CH13O+ 1 186.1 -2.47
187.0743 C12H11O2+ 2 187.0754 -5.53
187.1105 C10H16FO2+ 2 187.1129 -12.67
188.0761 C11[13]CH11O2+ 1 188.0793 -16.61
188.1169 C9[13]CH16FO2+ 1 188.1168 0.57
189.0893 C12H13O2+ 2 189.091 -8.91
193.0843 C11H13O3+ 2 193.0859 -8.29
195.0787 C14H11O+ 2 195.0804 -8.71
195.1137 C15H15+ 2 195.1168 -15.89
196.0857 C14H12O+ 2 196.0883 -13.1
197.0946 C14H13O+ 2 197.0961 -7.81
197.1319 C15H17+ 2 197.1325 -2.84
198.0991 C13[13]CH13O+ 1 198.1 -4.66
199.0767 C10H12FO3+ 3 199.0765 0.87
199.1107 C14H15O+ 2 199.1117 -5.28
201.0878 C13H13O2+ 2 201.091 -15.76
201.1269 C14H17O+ 2 201.1274 -2.43
203.1057 C13H15O2+ 2 203.1067 -4.83
205.0648 C15H9O+ 2 205.0648 0.17
207.0803 C15H11O+ 2 207.0804 -0.84
207.1165 C16H15+ 2 207.1168 -1.72
208.088 C15H12O+ 2 208.0883 -1.3
209.0947 C15H13O+ 2 209.0961 -6.86
209.1336 C13H18FO+ 3 209.1336 0.14
210.103 C15H14O+ 2 210.1039 -4.43
211.0148 C16H3O+ 2 211.0178 -14.44
211.1104 C15H15O+ 2 211.1117 -6.57
212.0174 C15[13]CH3O+ 1 212.0217 -20.26
212.1168 C14[13]CH15O+ 1 212.1156 5.63
213.0909 C14H13O2+ 2 213.091 -0.31
213.1264 C15H17O+ 2 213.1274 -4.68
214.0922 C13[13]CH13O2+ 1 214.0949 -12.87
214.1297 C14[13]CH17O+ 1 214.1313 -7.57
215.106 C14H15O2+ 2 215.1067 -3
215.1388 C15H19O+ 2 215.143 -19.62
221.0936 C16H13O+ 2 221.0961 -11.47
221.1339 C14H18FO+ 3 221.1336 1.22
222.1043 C16H14O+ 3 222.1039 1.66
223.1107 C16H15O+ 2 223.1117 -4.75
224.1156 C16H16O+ 2 224.1196 -17.7
225.0305 C17H5O+ 2 225.0335 -13.35
225.0897 C15H13O2+ 2 225.091 -5.75
225.1271 C16H17O+ 2 225.1274 -1.42
226.1307 C15[13]CH17O+ 1 226.1313 -2.55
227.1074 C12H16FO3+ 3 227.1078 -1.96
227.1407 C16H19O+ 2 227.143 -10.37
228.1449 C15[13]CH19O+ 1 228.1469 -9.12
233.093 C17H13O+ 2 233.0961 -13.21
233.1296 C18H17+ 2 233.1325 -12.49
234.1031 C17H14O+ 2 234.1039 -3.52
235.1108 C17H15O+ 2 235.1117 -4.2
235.1457 C18H19+ 2 235.1481 -10.3
236.1156 C16[13]CH15O+ 1 236.1156 -0.22
237.0914 C16H13O2+ 3 237.091 1.46
237.1267 C17H17O+ 2 237.1274 -3.06
238.1285 C16[13]CH17O+ 1 238.1313 -11.7
239.1054 C16H15O2+ 2 239.1067 -5.25
239.1424 C17H19O+ 2 239.143 -2.5
240.1477 C16[13]CH19O+ 1 240.1469 2.97
241.1209 C16H17O2+ 2 241.1223 -5.71
241.1577 C17H21O+ 2 241.1587 -3.99
242.1246 C15[13]CH17O2+ 1 242.1262 -6.66
243.1162 C19H15+ 2 243.1168 -2.45
243.1375 C16H19O2+ 2 243.138 -1.97
245.1296 C19H17+ 2 245.1325 -11.53
246.1032 C18H14O+ 2 246.1039 -2.83
247.1112 C18H15O+ 2 247.1117 -2.08
247.149 C16H20FO+ 4 247.1493 -1.16
248.1171 C18H16O+ 2 248.1196 -9.8
249.1275 C18H17O+ 3 249.1274 0.62
250.1333 C18H18O+ 2 250.1352 -7.48
251.1041 C17H15O2+ 2 251.1067 -9.98
251.1419 C15H20FO2+ 2 251.1442 -9.25
252.1083 C17H16O2+ 1 252.1145 -24.61
252.149 C14[13]CH20FO2+ 1 252.1481 3.77
253.1219 C17H17O2+ 3 253.1223 -1.54
253.1579 C18H21O+ 2 253.1587 -3.15
254.1256 C16[13]CH17O2+ 1 254.1262 -2.26
254.1626 C17[13]CH21O+ 1 254.1626 0.06
255.1371 C17H19O2+ 2 255.138 -3.18
257.129 C20H17+ 2 257.1325 -13.43
258.1345 C19[13]CH17+ 1 258.1364 -7.4
259.111 C19H15O+ 2 259.1117 -2.92
259.1512 C17H20FO+ 4 259.1493 7.4
260.1184 C19H16O+ 2 260.1196 -4.62
261.1271 C19H17O+ 3 261.1274 -0.97
262.1316 C18[13]CH17O+ 1 262.1313 1.03
263.1095 C15H16FO3+ 3 263.1078 6.36
263.142 C19H19O+ 2 263.143 -3.78
264.1125 C18H16O2+ 2 264.1145 -7.58
264.1461 C18[13]CH19O+ 1 264.1469 -3.33
265.1199 C18H17O2+ 2 265.1223 -9.12
265.1584 C19H21O+ 3 265.1587 -1.06
266.1267 C17[13]CH17O2+ 1 266.1262 1.76
266.1613 C18[13]CH21O+ 1 266.1626 -4.85
267.1372 C15H20FO3+ 3 267.1391 -7.03
267.159 C15H23O4+ 3 267.1591 -0.27
268.1427 C14[13]CH20FO3+ 1 268.143 -1.01
269.1172 C17H17O3+ 2 269.1172 -0.18
269.1533 C18H21O2+ 3 269.1536 -1.22
270.1555 C17[13]CH21O2+ 1 270.1575 -7.47
271.17 C15H24FO3+ 3 271.1704 -1.34
273.1269 C20H17O+ 3 273.1274 -1.86
275.1425 C20H19O+ 3 275.143 -1.91
276.1456 C19[13]CH19O+ 1 276.1469 -4.94
277.1231 C16H18FO3+ 3 277.1234 -1.37
277.1555 C20H21O+ 2 277.1587 -11.34
278.1296 C19H18O2+ 3 278.1301 -1.98
279.1378 C19H19O2+ 3 279.138 -0.69
279.1718 C20H23O+ 2 279.1743 -9.23
280.142 C18[13]CH19O2+ 1 280.1419 0.51
281.1528 C19H21O2+ 3 281.1536 -2.88
282.1562 C18[13]CH21O2+ 1 282.1575 -4.69
283.1483 C22H19+ 4 283.1481 0.78
283.1687 C19H23O2+ 3 283.1693 -1.83
284.1726 C18[13]CH23O2+ 1 284.1732 -2.07
285.1268 C21H17O+ 3 285.1274 -2.21
286.1316 C21H18O+ 2 286.1352 -12.6
288.114 C20H16O2+ 3 288.1145 -1.51
289.121 C20H17O2+ 3 289.1223 -4.52
291.1362 C20H19O2+ 2 291.138 -5.94
292.1419 C19[13]CH19O2+ 1 292.1419 0.09
293.1532 C20H21O2+ 3 293.1536 -1.55
294.1554 C19[13]CH21O2+ 1 294.1575 -7.01
295.1325 C19H19O3+ 2 295.1329 -1.38
295.1527 C23H19+ 4 295.1481 15.4
296.1484 C22[13]CH19+ 1 296.152 -12.17
297.1479 C19H21O3+ 2 297.1485 -2.11
298.1537 C19H22O3+ 2 298.1563 -8.75
299.1447 C19H20FO2+ 4 299.1442 1.82
299.1666 C16H24FO4+ 2 299.1653 4.15
301.1569 C22H21O+ 2 301.1587 -5.93
303.1379 C21H19O2+ 3 303.138 -0.25
304.1408 C20[13]CH19O2+ 1 304.1419 -3.38
305.1442 C14H22FO6+ 2 305.1395 15.45
309.1475 C20H21O3+ 2 309.1485 -3.26
311.1629 C20H23O3+ 2 311.1642 -4.09
312.1663 C19[13]CH23O3+ 1 312.1681 -5.76
313.1621 C20H22FO2+ 4 313.1598 7.35
314.1684 C19[13]CH22FO2+ 1 314.1637 14.97
319.1336 C18H20FO4+ 2 319.134 -1.2
321.1478 C21H21O3+ 2 321.1485 -2.09
322.1506 C20[13]CH21O3+ 1 322.1524 -5.53
323.1475 C17H23O6+ 4 323.1489 -4.24
329.1768 C17H26FO5+ 3 329.1759 2.68
330.175 C24H23F+ 3 330.1778 -8.48
335.1609 C22H23O3+ 2 335.1642 -9.71
337.1449 C18H22FO5+ 3 337.1446 1.02
339.1584 C21H23O4+ 3 339.1591 -2.16
340.1628 C20[13]CH23O4+ 1 340.163 -0.58
341.1595 C17H25O7+ 3 341.1595 0.11
342.1579 C24H22O2+ 2 342.1614 -10.41
345.1453 C23H21O3+ 2 345.1485 -9.31
345.1862 C21H26FO3+ 3 345.186 0.56
353.1736 C19H26FO5+ 3 353.1759 -6.32
354.1828 C18[13]CH26FO5+ 1 354.1798 8.4
357.1684 C21H25O5+ 4 357.1697 -3.47
358.1722 C20[13]CH25O5+ 1 358.1736 -3.71
359.1643 C24H23O3+ 2 359.1642 0.42
359.2074 C18H31O7+ 3 359.2064 2.65
360.1675 C23[13]CH23O3+ 1 360.1681 -1.46
363.1568 C20H24FO5+ 3 363.1602 -9.54
364.1651 C19[13]CH24FO5+ 1 364.1641 2.65
371.1844 C22H27O5+ 3 371.1853 -2.39
377.1744 C24H25O4+ 3 377.1747 -0.86
381.1685 C27H22FO+ 3 381.1649 9.32
382.1706 C26[13]CH22FO+ 1 382.1688 4.55
383.1761 C27H24FO+ 2 383.1806 -11.66
387.1963 C23H28FO4+ 2 387.1966 -0.87
399.1813 C27H24FO2+ 3 399.1755 14.66
400.18 C26[13]CH24FO2+ 1 400.1794 1.55
405.2053 C26H29O4+ 2 405.206 -1.81
423.2172 C23H32FO6+ 2 423.2177 -1.26
424.2227 C26H32O5+ 2 424.2244 -3.99
442.2312 C26H34O6+ 2 442.235 -8.59
449.1561 C26H25O7+ 1 449.1595 -7.52
465.2285 C28H33O6+ 2 465.2272 2.78
466.2317 C27[13]CH33O6+ 1 466.2311 1.29
467.2377 C28H35O6+ 2 467.2428 -10.98
483.2375 C28H35O7+ 1 483.2377 -0.44
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
121.064 1876 61
122.0693 324 10
123.0442 436 14
123.0791 764 25
125.0578 348 11
129.0535 340 11
131.0846 348 11
133.0639 1564 51
135.0797 3128 103
137.0583 1644 54
139.0751 716 23
143.0846 588 19
145.0647 788 25
145.1011 352 11
147.0791 10188 335
148.0819 1040 34
149.058 512 16
151.0742 3680 121
152.0793 380 12
153.0531 492 16
153.0898 1068 35
155.0688 792 26
155.0844 300 9
157.0493 480 15
157.0616 444 14
159.0796 4480 147
160.0847 768 25
161.0581 2784 91
161.0951 3336 109
162.0644 392 12
162.0985 600 19
163.0729 956 31
165.0703 324 10
167.0689 1276 42
167.0846 344 11
169.0481 372 12
169.0634 844 27
169.0862 328 10
170.0691 392 12
171.0788 6956 229
172.0822 1164 38
173.0949 3888 128
175.0749 1020 33
175.1086 456 15
177.0911 328 10
179.0693 1400 46
179.0855 584 19
183.0791 1196 39
184.0846 328 10
185.0575 788 25
185.0951 4972 163
186.0995 752 24
187.0743 6484 213
187.1105 2420 79
188.0761 1004 33
188.1169 336 11
189.0893 1196 39
193.0843 692 22
195.0787 396 13
195.1137 324 10
196.0857 320 10
197.0946 2196 72
197.1319 1396 45
198.0991 388 12
199.0767 612 20
199.1107 1636 53
201.0878 600 19
201.1269 668 21
203.1057 412 13
205.0648 532 17
207.0803 340 11
207.1165 620 20
208.088 476 15
209.0947 2632 86
209.1336 360 11
210.103 748 24
211.0148 1684 55
211.1104 3700 121
212.0174 344 11
212.1168 964 31
213.0909 1444 47
213.1264 15748 518
214.0922 300 9
214.1297 2864 94
215.106 928 30
215.1388 652 21
221.0936 1216 40
221.1339 668 21
222.1043 596 19
223.1107 8480 279
224.1156 2892 95
225.0305 736 24
225.0897 640 21
225.1271 10232 336
226.1307 1872 61
227.1074 1028 33
227.1407 1552 51
228.1449 436 14
233.093 480 15
233.1296 492 16
234.1031 364 11
235.1108 4220 138
235.1457 708 23
236.1156 1220 40
237.0914 680 22
237.1267 6292 207
238.1285 1464 48
239.1054 1352 44
239.1424 3380 111
240.1477 832 27
241.1209 3032 99
241.1577 672 22
242.1246 668 21
243.1162 452 14
243.1375 560 18
245.1296 380 12
246.1032 556 18
247.1112 1032 33
247.149 972 32
248.1171 476 15
249.1275 3332 109
250.1333 1348 44
251.1041 1252 41
251.1419 5460 179
252.1083 404 13
252.149 1024 33
253.1219 3028 99
253.1579 5264 173
254.1256 844 27
254.1626 1164 38
255.1371 1368 45
257.129 836 27
258.1345 328 10
259.111 700 23
259.1512 440 14
260.1184 1148 37
261.1271 5876 193
262.1316 1880 61
263.1095 644 21
263.142 10776 354
264.1125 332 10
264.1461 2520 82
265.1199 1648 54
265.1584 8832 290
266.1267 420 13
266.1613 1552 51
267.1372 3792 124
267.159 304 10
268.1427 996 32
269.1172 828 27
269.1533 1576 51
270.1555 356 11
271.17 308 10
273.1269 764 25
275.1425 13764 453
276.1456 3912 128
277.1231 2848 93
277.1555 1188 39
278.1296 1728 56
279.1378 9304 306
279.1718 468 15
280.142 2148 70
281.1528 6408 211
282.1562 1416 46
283.1483 728 23
283.1687 2416 79
284.1726 740 24
285.1268 1452 47
286.1316 680 22
288.114 628 20
289.121 424 13
291.1362 1752 57
292.1419 660 21
293.1532 20192 664
294.1554 5236 172
295.1325 1944 64
295.1527 1356 44
296.1484 436 14
297.1479 1820 59
298.1537 684 22
299.1447 488 16
299.1666 760 25
301.1569 344 11
303.1379 11016 362
304.1408 2652 87
305.1442 736 24
309.1475 1096 36
311.1629 11424 376
312.1663 2824 92
313.1621 1288 42
314.1684 372 12
319.1336 456 15
321.1478 30336 999
322.1506 7196 236
323.1475 1136 37
329.1768 320 10
330.175 404 13
335.1609 844 27
337.1449 460 15
339.1584 21460 706
340.1628 4432 145
341.1595 1868 61
342.1579 440 14
345.1453 792 26
345.1862 356 11
353.1736 1784 58
354.1828 392 12
357.1684 4800 158
358.1722 1360 44
359.1643 1236 40
359.2074 368 12
360.1675 392 12
363.1568 2836 93
364.1651 404 13
371.1844 308 10
377.1744 336 11
381.1685 5868 193
382.1706 1348 44
383.1761 352 11
387.1963 436 14
399.1813 2480 81
400.18 712 23
405.2053 436 14
423.2172 856 28
424.2227 352 11
442.2312 332 10
449.1561 440 14
465.2285 3876 127
466.2317 1496 49
467.2377 348 11
483.2375 300 9
//
