ACCESSION: MSBNK-Athens_Univ-AU282504
RECORD_TITLE: Amcinonide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.183 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$FOCUSED_ION: BASE_PEAK 503.2433
MS$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: splash10-024i-0491000000-03bc90b8645da9c8e0cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0697 C9H9+ 2 117.0699 -1.23
119.0846 C9H11+ 2 119.0855 -7.43
121.0637 C8H9O+ 2 121.0648 -9.4
122.0676 C7[13]CH9O+ 1 122.0687 -9.13
123.0439 C7H7O2+ 2 123.0441 -1.36
123.0803 C8H11O+ 2 123.0804 -1.46
125.0584 C7H9O2+ 2 125.0597 -10.55
128.0614 C10H8+ 2 128.0621 -5.33
129.0669 C10H9+ 1 129.0699 -23.17
131.0846 C10H11+ 2 131.0855 -6.85
133.0637 C9H9O+ 2 133.0648 -8.25
133.0997 C10H13+ 2 133.1012 -10.9
135.0794 C9H11O+ 2 135.0804 -7.97
136.0836 C8[13]CH11O+ 1 136.0843 -5.59
137.0585 C8H9O2+ 2 137.0597 -8.93
139.0752 C8H11O2+ 2 139.0754 -1.16
141.0692 C11H9+ 2 141.0699 -5.15
143.0837 C11H11+ 2 143.0855 -12.95
144.054 C10H8O+ 1 144.057 -20.64
144.0885 C10[13]CH11+ 1 144.0894 -6.62
145.0641 C10H9O+ 2 145.0648 -4.52
145.0996 C11H13+ 2 145.1012 -10.76
146.0705 C10H10O+ 2 146.0726 -14.76
147.0795 C10H11O+ 2 147.0804 -6.24
148.0823 C9[13]CH11O+ 1 148.0843 -13.52
149.0586 C9H9O2+ 2 149.0597 -7.57
149.0951 C10H13O+ 2 149.0961 -6.86
151.0742 C9H11O2+ 2 151.0754 -7.45
153.0527 C8H9O3+ 2 153.0546 -12.65
153.0684 C12H9+ 2 153.0699 -9.47
153.0896 C9H13O2+ 2 153.091 -9.44
155.068 C8H11O3+ 2 155.0703 -14.89
155.084 C12H11+ 2 155.0855 -9.65
157.064 C11H9O+ 2 157.0648 -5
157.1001 C12H13+ 2 157.1012 -6.78
158.0725 C11H10O+ 2 158.0726 -1.03
159.079 C11H11O+ 2 159.0804 -9.06
160.0828 C10[13]CH11O+ 1 160.0843 -9.68
161.0588 C10H9O2+ 2 161.0597 -5.77
161.0948 C11H13O+ 2 161.0961 -8.31
162.0627 C9[13]CH9O2+ 1 162.0636 -5.54
162.0992 C10[13]CH13O+ 1 162.1 -4.73
163.074 C10H11O2+ 2 163.0754 -8.56
165.0686 C13H9+ 2 165.0699 -7.92
167.0682 C9H11O3+ 2 167.0703 -12.19
169.0649 C12H9O+ 2 169.0648 0.78
169.098 C13H13+ 1 169.1012 -18.85
171.0792 C12H11O+ 2 171.0804 -7.48
172.083 C11[13]CH11O+ 1 172.0843 -8.06
173.0948 C12H13O+ 2 173.0961 -7.2
174.0985 C11[13]CH13O+ 1 174.1 -8.53
175.0723 C11H11O2+ 2 175.0754 -17.3
175.0909 C12H12F+ 1 175.0918 -4.63
175.1111 C12H15O+ 2 175.1117 -3.79
177.0896 C11H13O2+ 2 177.091 -7.77
179.0693 C10H11O3+ 2 179.0703 -5.5
179.0845 C14H11+ 2 179.0855 -5.56
180.0904 C14H12+ 2 180.0934 -16.59
181.0994 C14H13+ 2 181.1012 -9.77
182.0721 C13H10O+ 2 182.0726 -2.82
183.0787 C13H11O+ 2 183.0804 -9.47
184.0838 C13H12O+ 1 184.0883 -24.44
185.0952 C13H13O+ 2 185.0961 -4.92
186.1007 C12[13]CH13O+ 1 186.1 3.59
187.0745 C12H11O2+ 2 187.0754 -4.81
187.1106 C13H15O+ 2 187.1117 -6.11
188.0779 C11[13]CH11O2+ 1 188.0793 -6.98
188.115 C13H16O+ 1 188.1196 -24.34
189.074 C8H13O5+ 4 189.0757 -9.3
191.0857 C15H11+ 2 191.0855 0.91
192.0927 C15H12+ 2 192.0934 -3.65
193.0983 C15H13+ 2 193.1012 -14.84
194.1057 C15H14+ 2 194.109 -17.2
195.0792 C14H11O+ 2 195.0804 -6.6
195.1143 C15H15+ 2 195.1168 -12.98
196.0869 C14H12O+ 2 196.0883 -6.79
197.079 C10H13O4+ 3 197.0808 -9.25
197.095 C14H13O+ 2 197.0961 -5.55
197.1304 C15H17+ 2 197.1325 -10.51
198.1015 C14H14O+ 2 198.1039 -12.17
198.136 C14[13]CH17+ 1 198.1364 -1.96
199.0743 C13H11O2+ 2 199.0754 -5.15
199.1103 C11H16FO2+ 2 199.1129 -12.94
200.0803 C13H12O2+ 2 200.0832 -14.57
200.1178 C10[13]CH16FO2+ 1 200.1168 5.29
201.0911 C13H13O2+ 2 201.091 0.5
203.1033 C13H15O2+ 2 203.1067 -16.52
205.0655 C12H10FO2+ 2 205.0659 -2.32
205.099 C16H13+ 2 205.1012 -10.43
206.1079 C16H14+ 2 206.109 -5.34
207.1157 C16H15+ 2 207.1168 -5.4
208.0862 C15H12O+ 2 208.0883 -9.75
208.121 C15[13]CH15+ 1 208.1207 1.08
209.0953 C15H13O+ 2 209.0961 -3.91
209.1301 C16H17+ 2 209.1325 -11.13
210.1018 C15H14O+ 2 210.1039 -9.86
211.0142 C16H3O+ 2 211.0178 -17.18
211.1103 C15H15O+ 2 211.1117 -6.96
212.1178 C14[13]CH15O+ 1 212.1156 10.05
213.0906 C14H13O2+ 2 213.091 -1.86
213.1265 C15H17O+ 2 213.1274 -4.1
214.1298 C14[13]CH17O+ 1 214.1313 -6.97
215.1408 C15H19O+ 2 215.143 -10.59
217.0998 C17H13+ 2 217.1012 -6.17
218.1099 C14H15FO+ 3 218.1101 -1.29
219.0791 C16H11O+ 2 219.0804 -6.09
219.1169 C17H15+ 2 219.1168 0.5
220.0877 C16H12O+ 2 220.0883 -2.7
220.121 C17H16+ 2 220.1247 -16.6
221.0951 C16H13O+ 2 221.0961 -4.35
221.1307 C17H17+ 2 221.1325 -7.88
222.1044 C16H14O+ 3 222.1039 2.29
223.1105 C16H15O+ 2 223.1117 -5.41
224.1159 C16H16O+ 2 224.1196 -16.27
225.0908 C15H13O2+ 2 225.091 -0.98
225.1259 C16H17O+ 2 225.1274 -6.69
226.0948 C15H14O2+ 2 226.0988 -17.95
226.1307 C15[13]CH17O+ 1 226.1313 -2.74
227.1057 C15H15O2+ 2 227.1067 -4.38
227.1419 C16H19O+ 2 227.143 -5.22
228.1451 C15[13]CH19O+ 1 228.1469 -8.23
229.097 C18H13+ 2 229.1012 -18.15
229.1083 C8H18FO6+ 2 229.1082 0.53
230.1067 C18H14+ 2 230.109 -9.89
231.1083 C11H16FO4+ 1 231.1027 24.06
232.1217 C18H16+ 2 232.1247 -12.62
233.0964 C17H13O+ 3 233.0961 1.5
233.1311 C18H17+ 2 233.1325 -5.88
234.1016 C17H14O+ 2 234.1039 -10.09
234.1378 C18H18+ 2 234.1403 -10.54
235.1105 C17H15O+ 2 235.1117 -5.43
235.1454 C18H19+ 2 235.1481 -11.58
236.1145 C17H16O+ 1 236.1196 -21.45
237.0893 C16H13O2+ 2 237.091 -7.07
237.1269 C17H17O+ 2 237.1274 -2.19
238.0969 C16H14O2+ 2 238.0988 -8.05
238.1309 C16[13]CH17O+ 1 238.1313 -1.73
239.1057 C16H15O2+ 2 239.1067 -4.2
239.1428 C14H20FO2+ 2 239.1442 -5.92
240.1113 C16H16O2+ 2 240.1145 -13.08
240.1479 C13[13]CH20FO2+ 1 240.1481 -0.61
241.1206 C13H18FO3+ 2 241.1234 -11.92
241.158 C17H21O+ 2 241.1587 -2.94
242.1044 C19H14+ 2 242.109 -18.85
242.1273 C12[13]CH18FO3+ 1 242.1274 -0.3
243.1165 C19H15+ 2 243.1168 -1.32
243.1332 C16H19O2+ 2 243.138 -19.7
244.1217 C18[13]CH15+ 1 244.1207 4.03
245.0952 C18H13O+ 2 245.0961 -3.54
245.1314 C19H17+ 2 245.1325 -4.5
246.1031 C18H14O+ 2 246.1039 -3.51
247.1094 C18H15O+ 2 247.1117 -9.32
247.1474 C19H19+ 2 247.1481 -3.01
248.1192 C18H16O+ 2 248.1196 -1.46
248.1501 C18[13]CH19+ 1 248.152 -7.7
249.0937 C14H14FO3+ 3 249.0921 6.03
249.1258 C18H17O+ 2 249.1274 -6.3
250.0981 C17H14O2+ 2 250.0988 -2.84
250.1329 C18H18O+ 2 250.1352 -9.46
251.1064 C17H15O2+ 3 251.1067 -1.18
251.1419 C18H19O+ 2 251.143 -4.35
252.1098 C16[13]CH15O2+ 1 252.1106 -3.19
252.146 C17[13]CH19O+ 1 252.1469 -3.93
253.1214 C17H17O2+ 2 253.1223 -3.46
253.1567 C18H21O+ 2 253.1587 -8.05
254.1236 C16[13]CH17O2+ 1 254.1262 -10.14
254.1602 C18H22O+ 1 254.1665 -24.8
255.137 C17H19O2+ 2 255.138 -3.75
257.1303 C20H17+ 2 257.1325 -8.4
258.1349 C20H18+ 1 258.1403 -20.92
259.1103 C19H15O+ 2 259.1117 -5.67
260.1193 C19H16O+ 3 260.1196 -1.14
261.0889 C18H13O2+ 2 261.091 -8.01
261.1269 C19H17O+ 3 261.1274 -2
262.1001 C15H15FO3+ 3 262.1 0.39
262.1318 C19H18O+ 2 262.1352 -13.1
263.1053 C18H15O2+ 2 263.1067 -5.1
263.142 C19H19O+ 2 263.143 -3.99
264.1144 C18H16O2+ 3 264.1145 -0.13
264.1464 C18[13]CH19O+ 1 264.1469 -1.89
265.119 C18H17O2+ 2 265.1223 -12.59
265.1577 C19H21O+ 2 265.1587 -3.58
266.1276 C17[13]CH17O2+ 1 266.1262 5.4
266.1623 C18[13]CH21O+ 1 266.1626 -1.12
267.1383 C18H19O2+ 3 267.138 1.19
268.1406 C17[13]CH19O2+ 1 268.1419 -4.56
269.1155 C17H17O3+ 2 269.1172 -6.42
269.1518 C18H21O2+ 2 269.1536 -6.81
270.1034 C20H14O+ 3 270.1039 -1.85
270.1557 C18H22O2+ 1 270.1614 -21.03
273.1261 C20H17O+ 2 273.1274 -4.72
274.1331 C20H18O+ 2 274.1352 -7.56
275.1425 C20H19O+ 3 275.143 -2.03
276.1465 C19[13]CH19O+ 1 276.1469 -1.5
277.1213 C19H17O2+ 3 277.1223 -3.59
277.1519 C20H21O+ 1 277.1587 -24.51
278.1276 C19H18O2+ 2 278.1301 -9.12
279.1012 C18H15O3+ 2 279.1016 -1.17
279.1374 C19H19O2+ 3 279.138 -1.96
280.14 C18[13]CH19O2+ 1 280.1419 -6.67
281.1537 C19H21O2+ 3 281.1536 0.44
282.1576 C18[13]CH21O2+ 1 282.1575 0.29
283.1547 C12H24FO6+ 4 283.1551 -1.62
283.1672 C19H23O2+ 2 283.1693 -7.38
284.1535 C22H20+ 2 284.156 -8.58
285.1259 C21H17O+ 2 285.1274 -5.06
286.1303 C20[13]CH17O+ 1 286.1313 -3.31
287.1337 C14H20FO5+ 2 287.1289 16.56
288.1129 C20H16O2+ 2 288.1145 -5.48
289.1163 C19[13]CH16O2+ 1 289.1184 -7.29
291.138 C20H19O2+ 3 291.138 0.23
292.1408 C20H20O2+ 2 292.1458 -17.08
293.1525 C20H21O2+ 3 293.1536 -3.87
294.1557 C19[13]CH21O2+ 1 294.1575 -6.13
295.1338 C16H20FO4+ 2 295.134 -0.57
295.1569 C13H24FO6+ 2 295.1551 6.08
296.137 C19H20O3+ 2 296.1407 -12.59
296.1524 C23H20+ 2 296.156 -12
297.1507 C16H22FO4+ 2 297.1497 3.49
303.138 C21H19O2+ 3 303.138 0.07
304.1401 C20[13]CH19O2+ 1 304.1419 -5.89
305.1473 C21H21O2+ 2 305.1536 -20.56
309.1472 C20H21O3+ 2 309.1485 -4.25
311.1658 C20H23O3+ 2 311.1642 5.25
312.1653 C19[13]CH23O3+ 1 312.1681 -8.91
313.1584 C16H25O6+ 4 313.1646 -19.75
313.169 C13H26FO7+ 2 313.1657 10.57
317.1612 C15H25O7+ 3 317.1595 5.38
319.1322 C21H19O3+ 2 319.1329 -2.24
321.1484 C21H21O3+ 2 321.1485 -0.26
322.1516 C20[13]CH21O3+ 1 322.1524 -2.58
323.1495 C14H24FO7+ 4 323.1501 -1.75
329.1702 C24H22F+ 3 329.17 0.47
335.1623 C22H23O3+ 2 335.1642 -5.69
337.1395 C25H18F+ 3 337.1387 2.26
339.1592 C21H23O4+ 3 339.1591 0.31
340.1623 C20[13]CH23O4+ 1 340.163 -1.93
341.158 C17H25O7+ 3 341.1595 -4.38
353.1731 C22H25O4+ 3 353.1747 -4.75
357.1686 C21H25O5+ 4 357.1697 -2.81
363.153 C27H20F+ 3 363.1544 -3.65
381.1691 C23H25O5+ 3 381.1697 -1.56
465.2366 C25H34FO7+ 2 465.2283 17.93
PK$NUM_PEAK: 243
PK$PEAK: m/z int. rel.int.
117.0697 396 27
119.0846 436 29
121.0637 3848 262
122.0676 344 23
123.0439 600 40
123.0803 1228 83
125.0584 664 45
128.0614 612 41
129.0669 316 21
131.0846 868 59
133.0637 2352 160
133.0997 360 24
135.0794 3880 264
136.0836 524 35
137.0585 1336 91
139.0752 400 27
141.0692 536 36
143.0837 1436 98
144.054 616 42
144.0885 320 21
145.0641 2220 151
145.0996 564 38
146.0705 476 32
147.0795 11504 785
148.0823 1492 101
149.0586 880 60
149.0951 344 23
151.0742 3240 221
153.0527 656 44
153.0684 320 21
153.0896 1076 73
155.068 448 30
155.084 1264 86
157.064 632 43
157.1001 680 46
158.0725 712 48
159.079 7364 502
160.0828 1188 81
161.0588 2860 195
161.0948 4616 315
162.0627 408 27
162.0992 592 40
163.074 1232 84
165.0686 628 42
167.0682 1148 78
169.0649 1464 99
169.098 608 41
171.0792 12088 825
172.083 1744 119
173.0948 6796 464
174.0985 748 51
175.0723 576 39
175.0909 316 21
175.1111 456 31
177.0896 456 31
179.0693 1132 77
179.0845 1072 73
180.0904 368 25
181.0994 644 43
182.0721 312 21
183.0787 1692 115
184.0838 348 23
185.0952 4904 334
186.1007 908 62
187.0745 5724 390
187.1106 1704 116
188.0779 528 36
188.115 572 39
189.074 404 27
191.0857 412 28
192.0927 544 37
193.0983 636 43
194.1057 364 24
195.0792 1148 78
195.1143 1016 69
196.0869 956 65
197.079 312 21
197.095 3484 237
197.1304 2164 147
198.1015 872 59
198.136 352 24
199.0743 648 44
199.1103 2460 168
200.0803 364 24
200.1178 360 24
201.0911 564 38
203.1033 432 29
205.0655 536 36
205.099 1052 71
206.1079 464 31
207.1157 1604 109
208.0862 1012 69
208.121 304 20
209.0953 3784 258
209.1301 528 36
210.1018 1936 132
211.0142 1156 78
211.1103 4312 294
212.1178 1116 76
213.0906 1496 102
213.1265 14628 999
214.1298 3208 219
215.1408 944 64
217.0998 452 30
218.1099 552 37
219.0791 480 32
219.1169 640 43
220.0877 400 27
220.121 408 27
221.0951 2180 148
221.1307 800 54
222.1044 1196 81
223.1105 9800 669
224.1159 3424 233
225.0908 808 55
225.1259 11508 785
226.0948 336 22
226.1307 1988 135
227.1057 1016 69
227.1419 1924 131
228.1451 384 26
229.097 372 25
229.1083 300 20
230.1067 500 34
231.1083 436 29
232.1217 632 43
233.0964 1200 81
233.1311 1020 69
234.1016 820 56
234.1378 360 24
235.1105 4820 329
235.1454 1292 88
236.1145 1652 112
237.0893 1088 74
237.1269 6232 425
238.0969 400 27
238.1309 1548 105
239.1057 872 59
239.1428 4248 290
240.1113 348 23
240.1479 628 42
241.1206 2416 164
241.158 624 42
242.1044 532 36
242.1273 464 31
243.1165 736 50
243.1332 340 23
244.1217 336 22
245.0952 896 61
245.1314 924 63
246.1031 1324 90
247.1094 1464 99
247.1474 1380 94
248.1192 1732 118
248.1501 332 22
249.0937 300 20
249.1258 3228 220
250.0981 372 25
250.1329 2056 140
251.1064 1460 99
251.1419 5632 384
252.1098 468 31
252.146 1216 83
253.1214 3672 250
253.1567 3112 212
254.1236 952 65
254.1602 1036 70
255.137 616 42
257.1303 1472 100
258.1349 640 43
259.1103 1244 84
260.1193 2940 200
261.0889 352 24
261.1269 5520 376
262.1001 432 29
262.1318 2060 140
263.1053 656 44
263.142 9000 614
264.1144 948 64
264.1464 1640 112
265.119 1288 87
265.1577 6412 437
266.1276 500 34
266.1623 1688 115
267.1383 2440 166
268.1406 680 46
269.1155 460 31
269.1518 904 61
270.1034 468 31
270.1557 476 32
273.1261 532 36
274.1331 464 31
275.1425 9648 658
276.1465 2740 187
277.1213 2476 169
277.1519 752 51
278.1276 2056 140
279.1012 368 25
279.1374 5784 395
280.14 1604 109
281.1537 3548 242
282.1576 692 47
283.1547 460 31
283.1672 556 37
284.1535 332 22
285.1259 1400 95
286.1303 308 21
287.1337 344 23
288.1129 864 59
289.1163 320 21
291.138 1540 105
292.1408 564 38
293.1525 11176 763
294.1557 2908 198
295.1338 1156 78
295.1569 844 57
296.137 444 30
296.1524 376 25
297.1507 1088 74
303.138 5500 375
304.1401 1480 101
305.1473 396 27
309.1472 972 66
311.1658 3760 256
312.1653 712 48
313.1584 436 29
313.169 312 21
317.1612 408 27
319.1322 352 24
321.1484 7932 541
322.1516 2000 136
323.1495 536 36
329.1702 324 22
335.1623 328 22
337.1395 304 20
339.1592 3764 257
340.1623 1116 76
341.158 568 38
353.1731 336 22
357.1686 540 36
363.153 552 37
381.1691 1116 76
465.2366 308 21
//
