ACCESSION: MSBNK-Athens_Univ-AU282505
RECORD_TITLE: Amcinonide; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.184 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$FOCUSED_ION: BASE_PEAK 503.2434
MS$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: splash10-0229-0690000000-6de278e23f6f7b45ba0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 2 115.0542 1.84
117.0687 C9H9+ 2 117.0699 -9.64
119.0857 C9H11+ 2 119.0855 1.62
121.0639 C8H9O+ 2 121.0648 -7.73
123.0419 C7H7O2+ 1 123.0441 -17.19
123.0808 C8H11O+ 2 123.0804 3.03
125.0582 C7H9O2+ 2 125.0597 -11.66
128.0606 C10H8+ 2 128.0621 -11.45
129.069 C10H9+ 2 129.0699 -6.58
131.0473 C9H7O+ 2 131.0491 -13.9
131.0846 C10H11+ 2 131.0855 -6.84
132.0562 C9H8O+ 2 132.057 -5.84
133.0635 C9H9O+ 2 133.0648 -9.35
133.1002 C10H13+ 2 133.1012 -7.66
135.0793 C9H11O+ 2 135.0804 -8.66
136.082 C8[13]CH11O+ 1 136.0843 -17.3
137.0589 C8H9O2+ 2 137.0597 -6.17
139.053 C11H7+ 2 139.0542 -9.01
139.0749 C8H11O2+ 2 139.0754 -3.04
141.0697 C11H9+ 2 141.0699 -1.13
142.0758 C11H10+ 2 142.0777 -13.53
143.084 C11H11+ 2 143.0855 -10.98
144.0564 C10H8O+ 2 144.057 -4.08
144.0893 C10[13]CH11+ 1 144.0894 -0.94
145.064 C10H9O+ 2 145.0648 -5.14
145.1016 C11H13+ 2 145.1012 2.69
147.0794 C10H11O+ 2 147.0804 -7.24
148.0827 C9[13]CH11O+ 1 148.0843 -11
149.0585 C9H9O2+ 2 149.0597 -8.1
151.0746 C9H11O2+ 2 151.0754 -5.11
153.0549 C8H9O3+ 2 153.0546 1.65
153.0664 C12H9+ 1 153.0699 -23.03
153.0908 C9H13O2+ 2 153.091 -1.37
155.0852 C12H11+ 2 155.0855 -2.07
157.0639 C11H9O+ 2 157.0648 -5.54
157.0997 C12H13+ 2 157.1012 -9.18
158.0705 C11H10O+ 2 158.0726 -13.53
159.079 C11H11O+ 2 159.0804 -9.34
160.0833 C10[13]CH11O+ 1 160.0843 -6.33
161.0578 C10H9O2+ 2 161.0597 -11.54
161.0948 C11H13O+ 2 161.0961 -8.24
162.0613 C9[13]CH9O2+ 1 162.0636 -14.2
162.0987 C10[13]CH13O+ 1 162.1 -7.85
163.0746 C10H11O2+ 2 163.0754 -4.71
165.0695 C13H9+ 2 165.0699 -2.56
167.0698 C9H11O3+ 2 167.0703 -2.57
167.0833 C13H11+ 2 167.0855 -13.52
169.0639 C12H9O+ 2 169.0648 -5.41
169.084 C9H13O3+ 2 169.0859 -11.29
169.0991 C13H13+ 2 169.1012 -12.39
170.0707 C12H10O+ 2 170.0726 -11.03
171.079 C12H11O+ 2 171.0804 -8.31
172.0826 C11[13]CH11O+ 1 172.0843 -10.01
173.0944 C12H13O+ 2 173.0961 -9.79
174.0978 C11[13]CH13O+ 1 174.1 -12.54
175.0754 C11H11O2+ 2 175.0754 0.41
175.113 C9H16FO2+ 2 175.1129 0.56
177.0907 C11H13O2+ 2 177.091 -1.8
178.0765 C14H10+ 2 178.0777 -6.75
179.0683 C10H11O3+ 2 179.0703 -10.86
179.0832 C14H11+ 2 179.0855 -13.11
180.0906 C14H12+ 2 180.0934 -15.35
181.0631 C13H9O+ 2 181.0648 -9.57
181.1001 C14H13+ 2 181.1012 -6.03
182.0715 C13H10O+ 2 182.0726 -6.37
183.0788 C13H11O+ 2 183.0804 -9.15
183.1154 C14H15+ 2 183.1168 -7.73
184.0849 C13H12O+ 2 184.0883 -18.55
185.0594 C12H9O2+ 2 185.0597 -1.49
185.0944 C13H13O+ 2 185.0961 -9.22
186.0998 C12[13]CH13O+ 1 186.1 -1.25
187.0739 C12H11O2+ 2 187.0754 -8.04
187.1089 C13H15O+ 2 187.1117 -15.29
188.0781 C11[13]CH11O2+ 1 188.0793 -6.27
189.0698 C15H9+ 2 189.0699 -0.56
189.0897 C12H13O2+ 2 189.091 -6.82
190.0785 C12H11FO+ 2 190.0788 -1.99
191.0843 C15H11+ 2 191.0855 -6.31
192.0922 C15H12+ 2 192.0934 -5.83
193.101 C15H13+ 2 193.1012 -0.67
194.0726 C14H10O+ 2 194.0726 -0.29
194.1084 C15H14+ 2 194.109 -2.87
195.08 C14H11O+ 2 195.0804 -2.05
195.1153 C15H15+ 2 195.1168 -7.69
196.0864 C14H12O+ 2 196.0883 -9.41
196.1199 C14[13]CH15+ 1 196.1207 -4.22
197.0949 C14H13O+ 2 197.0961 -6.14
197.131 C15H17+ 2 197.1325 -7.32
198.1009 C14H14O+ 2 198.1039 -15.19
198.1358 C14[13]CH17+ 1 198.1364 -2.89
199.0755 C13H11O2+ 2 199.0754 0.62
199.1106 C14H15O+ 2 199.1117 -5.63
200.1148 C13[13]CH15O+ 1 200.1156 -4.04
201.0875 C13H13O2+ 2 201.091 -17.51
201.1256 C14H17O+ 2 201.1274 -8.91
203.0856 C16H11+ 2 203.0855 0.35
204.0913 C16H12+ 2 204.0934 -9.85
205.067 C12H10FO2+ 4 205.0659 4.96
205.0999 C16H13+ 2 205.1012 -6.35
206.1048 C16H14+ 1 206.109 -20.3
207.0792 C15H11O+ 2 207.0804 -6.21
207.1148 C16H15+ 2 207.1168 -10.03
208.0886 C15H12O+ 2 208.0883 1.77
208.1188 C15[13]CH15+ 1 208.1207 -9.37
209.095 C15H13O+ 2 209.0961 -5.08
209.132 C16H17+ 2 209.1325 -2.2
210.1018 C15H14O+ 2 210.1039 -10.02
211.0157 C16H3O+ 2 211.0178 -10.18
211.1096 C15H15O+ 2 211.1117 -10.27
211.1457 C16H19+ 2 211.1481 -11.7
212.0153 C9H5FO5+ 2 212.0116 17.86
212.1171 C15H16O+ 2 212.1196 -11.77
213.09 C14H13O2+ 2 213.091 -4.76
213.1261 C15H17O+ 2 213.1274 -5.87
214.1298 C14[13]CH17O+ 1 214.1313 -7.09
215.0834 C17H11+ 2 215.0855 -9.9
215.1425 C15H19O+ 2 215.143 -2.3
216.0915 C17H12+ 2 216.0934 -8.44
217.1003 C17H13+ 2 217.1012 -4.02
218.1073 C17H14+ 2 218.109 -7.64
219.0789 C16H11O+ 2 219.0804 -6.98
219.1152 C17H15+ 2 219.1168 -7.28
220.0874 C16H12O+ 2 220.0883 -3.73
220.1226 C17H16+ 2 220.1247 -9.34
221.0955 C16H13O+ 2 221.0961 -2.75
221.1322 C17H17+ 2 221.1325 -1.18
222.1027 C16H14O+ 2 222.1039 -5.33
223.1099 C16H15O+ 2 223.1117 -8.07
224.1172 C16H16O+ 2 224.1196 -10.54
225.0908 C15H13O2+ 2 225.091 -0.9
225.126 C16H17O+ 2 225.1274 -5.97
226.0984 C15H14O2+ 2 226.0988 -1.7
226.1305 C15[13]CH17O+ 1 226.1313 -3.44
227.0852 C18H11+ 2 227.0855 -1.36
227.1066 C15H15O2+ 2 227.1067 -0.03
227.1407 C16H19O+ 2 227.143 -10.44
228.0928 C18H12+ 2 228.0934 -2.61
228.1477 C16H20O+ 2 228.1509 -13.99
229.0987 C18H13+ 2 229.1012 -10.79
230.1092 C18H14+ 3 230.109 1.04
231.082 C14H12FO2+ 4 231.0816 1.6
231.1147 C18H15+ 2 231.1168 -9.29
232.0886 C17H12O+ 3 232.0883 1.35
232.1228 C18H16+ 2 232.1247 -8.13
233.0923 C17H13O+ 2 233.0961 -16.34
233.1315 C18H17+ 2 233.1325 -4.33
234.1021 C17H14O+ 2 234.1039 -7.7
234.1376 C18H18+ 2 234.1403 -11.43
235.1111 C17H15O+ 2 235.1117 -2.82
235.1461 C18H19+ 2 235.1481 -8.8
236.083 C16H12O2+ 2 236.0832 -0.91
236.115 C17H16O+ 2 236.1196 -19.35
237.0904 C16H13O2+ 2 237.091 -2.76
237.1269 C17H17O+ 2 237.1274 -2.25
238.0985 C16H14O2+ 2 238.0988 -1.21
238.1321 C17H18O+ 2 238.1352 -12.95
239.1039 C16H15O2+ 2 239.1067 -11.41
239.1426 C17H19O+ 2 239.143 -1.65
240.1119 C16H16O2+ 2 240.1145 -10.62
240.1468 C16[13]CH19O+ 1 240.1469 -0.54
241.089 C12H14FO4+ 2 241.0871 7.95
241.1213 C16H17O2+ 2 241.1223 -4.01
242.1079 C19H14+ 2 242.109 -4.75
242.1274 C15[13]CH17O2+ 1 242.1262 4.83
243.1156 C19H15+ 2 243.1168 -4.85
245.0967 C18H13O+ 3 245.0961 2.28
245.1309 C19H17+ 2 245.1325 -6.52
246.1028 C18H14O+ 2 246.1039 -4.61
247.1095 C18H15O+ 2 247.1117 -9.24
247.1477 C19H19+ 2 247.1481 -1.73
248.1182 C18H16O+ 2 248.1196 -5.46
248.1525 C18[13]CH19+ 1 248.152 1.82
249.0884 C17H13O2+ 2 249.091 -10.56
249.1262 C18H17O+ 2 249.1274 -4.7
250.0997 C14H15FO3+ 3 250.1 -1.08
250.1329 C18H18O+ 2 250.1352 -9.46
251.105 C17H15O2+ 2 251.1067 -6.46
251.1418 C18H19O+ 2 251.143 -5.06
252.1476 C17[13]CH19O+ 1 252.1469 2.76
253.1209 C17H17O2+ 2 253.1223 -5.55
253.158 C18H21O+ 2 253.1587 -2.83
254.1246 C16[13]CH17O2+ 1 254.1262 -6.25
255.1348 C17H19O2+ 2 255.138 -12.26
257.1306 C20H17+ 2 257.1325 -7.23
258.1009 C19H14O+ 2 258.1039 -11.64
258.1372 C20H18+ 2 258.1403 -12.12
259.1095 C19H15O+ 2 259.1117 -8.47
260.1188 C19H16O+ 2 260.1196 -3.05
261.1256 C19H17O+ 2 261.1274 -6.92
262.0986 C18H14O2+ 3 262.0988 -0.81
262.1321 C19H18O+ 2 262.1352 -11.7
263.1086 C15H16FO3+ 3 263.1078 3.1
263.1418 C19H19O+ 2 263.143 -4.76
264.1133 C18H16O2+ 2 264.1145 -4.61
264.1453 C18[13]CH19O+ 1 264.1469 -6.37
265.1207 C18H17O2+ 2 265.1223 -6.04
265.1585 C19H21O+ 3 265.1587 -0.75
266.127 C17[13]CH17O2+ 1 266.1262 2.78
266.1612 C18[13]CH21O+ 1 266.1626 -5.19
267.1364 C18H19O2+ 2 267.138 -5.65
268.1447 C18H20O2+ 2 268.1458 -4.02
269.1547 C15H22FO3+ 3 269.1547 -0.14
270.1009 C20H14O+ 2 270.1039 -11.11
271.1067 C20H15O+ 2 271.1117 -18.72
273.1259 C20H17O+ 2 273.1274 -5.33
274.0978 C19H14O2+ 2 274.0988 -3.86
274.1331 C20H18O+ 2 274.1352 -7.86
275.1046 C19H15O2+ 2 275.1067 -7.53
275.1415 C20H19O+ 2 275.143 -5.73
276.1142 C19H16O2+ 3 276.1145 -0.97
276.1455 C19[13]CH19O+ 1 276.1469 -5.12
277.1239 C16H18FO3+ 3 277.1234 1.5
277.1523 C20H21O+ 1 277.1587 -22.9
278.1291 C19H18O2+ 3 278.1301 -3.58
279.136 C19H19O2+ 2 279.138 -6.95
280.1421 C19H20O2+ 2 280.1458 -13.14
281.1517 C19H21O2+ 2 281.1536 -6.8
282.1577 C18[13]CH21O2+ 1 282.1575 0.75
285.128 C18H18FO2+ 4 285.1285 -1.75
286.1355 C17[13]CH18FO2+ 1 286.1324 10.69
287.1065 C20H15O2+ 3 287.1067 -0.63
288.1135 C20H16O2+ 3 288.1145 -3.54
289.1172 C19[13]CH16O2+ 1 289.1184 -4.1
290.1244 C20H18O2+ 2 290.1301 -19.78
291.136 C20H19O2+ 2 291.138 -6.84
292.143 C20H20O2+ 2 292.1458 -9.49
293.1537 C20H21O2+ 3 293.1536 0.3
294.1563 C19[13]CH21O2+ 1 294.1575 -4.27
295.133 C19H19O3+ 2 295.1329 0.57
297.147 C19H21O3+ 2 297.1485 -5.12
303.137 C21H19O2+ 3 303.138 -3.02
304.1414 C21H20O2+ 2 304.1458 -14.26
306.124 C20H18O3+ 2 306.125 -3.54
311.1651 C17H24FO4+ 2 311.1653 -0.68
312.165 C20H24O3+ 2 312.172 -22.36
321.1465 C21H21O3+ 2 321.1485 -6.39
322.1516 C20[13]CH21O3+ 1 322.1524 -2.67
339.1568 C21H23O4+ 3 339.1591 -6.68
PK$NUM_PEAK: 238
PK$PEAK: m/z int. rel.int.
115.0544 708 57
117.0687 404 32
119.0857 816 66
121.0639 4892 399
123.0419 412 33
123.0808 1016 82
125.0582 424 34
128.0606 1836 149
129.069 892 72
131.0473 588 47
131.0846 1844 150
132.0562 440 35
133.0635 2224 181
133.1002 368 30
135.0793 3276 267
136.082 432 35
137.0589 1024 83
139.053 364 29
139.0749 332 27
141.0697 916 74
142.0758 548 44
143.084 3144 256
144.0564 444 36
144.0893 464 37
145.064 3604 294
145.1016 644 52
147.0794 12240 999
148.0827 1116 91
149.0585 836 68
151.0746 1636 133
153.0549 412 33
153.0664 500 40
153.0908 368 30
155.0852 1568 127
157.0639 776 63
157.0997 760 62
158.0705 2092 170
159.079 8268 674
160.0833 1184 96
161.0578 2588 211
161.0948 3672 299
162.0613 400 32
162.0987 664 54
163.0746 700 57
165.0695 640 52
167.0698 556 45
167.0833 572 46
169.0639 1332 108
169.084 372 30
169.0991 612 49
170.0707 504 41
171.079 10736 876
172.0826 2120 173
173.0944 6932 565
174.0978 672 54
175.0754 392 31
175.113 492 40
177.0907 340 27
178.0765 404 32
179.0683 652 53
179.0832 1860 151
180.0906 980 79
181.0631 584 47
181.1001 896 73
182.0715 560 45
183.0788 1528 124
183.1154 516 42
184.0849 508 41
185.0594 776 63
185.0944 4012 327
186.0998 872 71
187.0739 3360 274
187.1089 1304 106
188.0781 460 37
189.0698 420 34
189.0897 600 48
190.0785 716 58
191.0843 944 77
192.0922 1176 95
193.101 1252 102
194.0726 412 33
194.1084 484 39
195.08 1852 151
195.1153 1764 143
196.0864 1376 112
196.1199 340 27
197.0949 3680 300
197.131 1596 130
198.1009 1428 116
198.1358 384 31
199.0755 484 39
199.1106 2384 194
200.1148 384 31
201.0875 432 35
201.1256 332 27
203.0856 588 47
204.0913 560 45
205.067 572 46
205.0999 1492 121
206.1048 572 46
207.0792 660 53
207.1148 2408 196
208.0886 1896 154
208.1188 420 34
209.095 4788 390
209.132 612 49
210.1018 3024 246
211.0157 1420 115
211.1096 3340 272
211.1457 356 29
212.0153 468 38
212.1171 1516 123
213.09 1164 95
213.1261 12236 998
214.1298 1908 155
215.0834 392 31
215.1425 392 31
216.0915 604 49
217.1003 700 57
218.1073 836 68
219.0789 904 73
219.1152 1248 101
220.0874 632 51
220.1226 460 37
221.0955 2668 217
221.1322 904 73
222.1027 2284 186
223.1099 7856 641
224.1172 3612 294
225.0908 688 56
225.126 8116 662
226.0984 344 28
226.1305 1788 145
227.0852 356 29
227.1066 916 74
227.1407 996 81
228.0928 324 26
228.1477 420 34
229.0987 500 40
230.1092 580 47
231.082 464 37
231.1147 976 79
232.0886 588 47
232.1228 704 57
233.0923 1124 91
233.1315 1360 111
234.1021 1544 126
234.1376 520 42
235.1111 4600 375
235.1461 1264 103
236.083 324 26
236.115 1896 154
237.0904 636 51
237.1269 4808 392
238.0985 680 55
238.1321 1696 138
239.1039 804 65
239.1426 2040 166
240.1119 344 28
240.1468 504 41
241.089 460 37
241.1213 1052 85
242.1079 840 68
242.1274 300 24
243.1156 648 52
245.0967 1440 117
245.1309 1000 81
246.1028 1936 158
247.1095 1932 157
247.1477 1328 108
248.1182 2968 242
248.1525 328 26
249.0884 420 34
249.1262 2804 228
250.0997 484 39
250.1329 1912 156
251.105 1120 91
251.1418 4112 335
252.1476 984 80
253.1209 2152 175
253.158 828 67
254.1246 524 42
255.1348 520 42
257.1306 1000 81
258.1009 508 41
258.1372 560 45
259.1095 1244 101
260.1188 4128 336
261.1256 3336 272
262.0986 492 40
262.1321 2564 209
263.1086 612 49
263.1418 5760 470
264.1133 1184 96
264.1453 1284 104
265.1207 1356 110
265.1585 3408 278
266.127 364 29
266.1612 560 45
267.1364 1060 86
268.1447 348 28
269.1547 400 32
270.1009 484 39
271.1067 364 29
273.1259 504 41
274.0978 408 33
274.1331 564 46
275.1046 304 24
275.1415 5864 478
276.1142 344 28
276.1455 1472 120
277.1239 1672 136
277.1523 316 25
278.1291 1544 126
279.136 2300 187
280.1421 1308 106
281.1517 1272 103
282.1577 324 26
285.128 892 72
286.1355 312 25
287.1065 316 25
288.1135 1368 111
289.1172 392 31
290.1244 316 25
291.136 840 68
292.143 400 32
293.1537 2976 242
294.1563 688 56
295.133 604 49
297.147 384 31
303.137 1868 152
304.1414 728 59
306.124 424 34
311.1651 916 74
312.165 484 39
321.1465 2012 164
322.1516 472 38
339.1568 768 62
//