ACCESSION: MSBNK-Athens_Univ-AU283403
RECORD_TITLE: Mometasone fuorate; 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 2834
CH$NAME: Mometasone fuorate
CH$NAME: Mometasone furoate
CH$NAME: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H30Cl2O6
CH$EXACT_MASS: 520.1419440
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl
CH$IUPAC: InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
CH$LINK: CAS
83919-23-7
CH$LINK: CHEBI
47564
CH$LINK: KEGG
D00690
CH$LINK: PUBCHEM
CID:441336
CH$LINK: INCHIKEY
WOFMFGQZHJDGCX-ZULDAHANSA-N
CH$LINK: CHEMSPIDER
390091
CH$LINK: COMPTOX
DTXSID4023333
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.664 min
AC$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 313.216
MS$FOCUSED_ION: PRECURSOR_M/Z 521.1492
MS$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$SPLASH: splash10-004i-0494000000-570d8ee5bddd021814d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.069 C9H9+ 2 117.0699 -7.65
119.0855 C9H11+ 2 119.0855 -0.59
121.0645 C8H9O+ 2 121.0648 -2.32
121.1018 C9H13+ 2 121.1012 5.05
131.0255 C6H8ClO+ 2 131.0258 -2.79
131.0838 C4H16ClO2+ 2 131.0833 3.61
133.0403 Cl2H15O3+ 2 133.0393 7.5
133.0643 C9H9O+ 2 133.0648 -3.45
133.1 C4H18ClO2+ 2 133.099 7.42
135.0793 C9H11O+ 2 135.0804 -8.27
136.0815 C8[13]CH11O+ 1 136.0843 -20.74
137.095 C3H18ClO3+ 2 137.0939 7.7
143.0248 C7H8ClO+ 2 143.0258 -7.22
143.0629 C8H12Cl+ 2 143.0622 4.76
143.0848 C11H11+ 2 143.0855 -5.36
145.0411 C7H10ClO+ 2 145.0415 -2.22
145.063 C4H14ClO3+ 2 145.0626 2.55
145.0989 C5H18ClO2+ 2 145.099 -0.92
147.079 C10H11O+ 2 147.0804 -9.93
148.083 C9[13]CH11O+ 1 148.0843 -8.96
149.0969 C10H13O+ 2 149.0961 5.28
153.0451 C3H15Cl2O2+ 2 153.0444 4.51
155.0621 C9H12Cl+ 2 155.0622 -0.82
155.0839 C6H16ClO2+ 3 155.0833 3.93
157.0405 C8H10ClO+ 2 157.0415 -6.17
157.1001 C12H13+ 3 157.1012 -6.86
158.0726 C11H10O+ 2 158.0726 -0.17
159.0579 C8H12ClO+ 2 159.0571 4.94
159.0795 C11H11O+ 2 159.0804 -5.65
160.0826 C10[13]CH11O+ 1 160.0843 -11.13
161.0585 C4H14ClO4+ 2 161.0575 6.26
161.095 C11H13O+ 2 161.0961 -6.99
162.099 C10[13]CH13O+ 1 162.1 -6.2
163.0747 C10H11O2+ 2 163.0754 -4.14
163.1106 C5H20ClO3+ 2 163.1095 6.24
167.0623 C4H17Cl2O2+ 2 167.06 13.76
169.0389 C3H15Cl2O3+ 2 169.0393 -2.25
169.0602 C4H17Cl[37]ClO2+ 1 169.0576 15.38
169.0765 C4H19Cl2O2+ 2 169.0757 4.84
169.099 C7H18ClO2+ 3 169.099 -0.16
170.0693 Cl2H20O5+ 3 170.0682 6.2
171.0557 C9H12ClO+ 2 171.0571 -8.59
171.0793 C12H11O+ 3 171.0804 -6.68
171.1154 C7H20ClO2+ 3 171.1146 4.61
172.0609 C8[13]CH12ClO+ 1 172.061 -0.8
172.0824 C11[13]CH11O+ 1 172.0843 -11.06
173.0544 C9H12[37]ClO+ 1 173.0547 -2.02
173.0955 C6H18ClO3+ 3 173.0939 9.45
174.0981 C5[13]CH18ClO3+ 1 174.0978 1.47
175.1103 C6H20ClO3+ 3 175.1095 4.35
177.0896 C5H18ClO4+ 2 177.0888 4.61
179.0619 C11H12Cl+ 2 179.0622 -1.97
180.0921 C8H17ClO2+ 3 180.0912 4.99
181.0376 C4H15Cl2O3+ 2 181.0393 -9.39
182.0708 C7H15ClO3+ 3 182.0704 1.8
183.056 C10H12ClO+ 2 183.0571 -5.9
183.0778 C7H16ClO3+ 3 183.0782 -2.34
183.1142 C8H20ClO2+ 3 183.1146 -2.6
184.0874 C13H12O+ 3 184.0883 -4.57
185.0555 C10H12[37]ClO+ 1 185.0547 4.26
185.0721 C10H14ClO+ 2 185.0728 -3.82
185.0951 C13H13O+ 3 185.0961 -5.28
186.0994 C12[13]CH13O+ 1 186.1 -3.27
187.0522 C3H17Cl2O4+ 3 187.0498 12.62
187.0734 C12H11O2+ 3 187.0754 -10.55
187.1107 C13H15O+ 3 187.1117 -5.55
188.0785 C11[13]CH11O2+ 1 188.0793 -4.25
189.0476 C3H17Cl[37]ClO4+ 1 189.0474 1.05
189.0889 C6H18ClO4+ 3 189.0888 0.21
191.0612 C6H17Cl2O2+ 2 191.06 6.15
192.0658 C6H18Cl2O2+ 3 192.0678 -10.4
193.058 C6H17Cl[37]ClO2+ 1 193.0576 1.96
193.0769 C12H14Cl+ 2 193.0779 -4.91
193.1 C9H18ClO2+ 3 193.099 5.18
195.0551 C5H17Cl2O3+ 2 195.0549 0.92
195.0799 C14H11O+ 3 195.0804 -2.64
196.0876 C14H12O+ 3 196.0883 -3.26
197.0518 C5H17Cl[37]ClO3+ 1 197.0525 -3.9
197.072 C11H14ClO+ 2 197.0728 -4.08
197.0944 C8H18ClO3+ 3 197.0939 2.46
198.1012 C8H19ClO3+ 3 198.1017 -2.55
199.0743 C13H11O2+ 3 199.0754 -5.51
199.1108 C14H15O+ 3 199.1117 -4.78
200.0779 CH22Cl2O6+ 2 200.0788 -4.27
201.0883 C7H18ClO4+ 3 201.0888 -2.54
203.1061 C13H15O2+ 3 203.1067 -2.57
205.0393 C6H15Cl2O3+ 2 205.0393 0.02
205.0813 C6H18ClO5+ 3 205.0837 -11.81
207.0567 C12H12ClO+ 2 207.0571 -2.21
207.0749 C3H21Cl2O5+ 3 207.0761 -5.79
208.0863 C9H17ClO3+ 3 208.0861 1
209.0533 C12H12[37]ClO+ 1 209.0547 -6.61
209.0734 C12H14ClO+ 2 209.0728 2.86
209.0945 C9H18ClO3+ 3 209.0939 2.89
210.1007 C9H19ClO3+ 3 210.1017 -4.66
211.0534 C17H7+ 3 211.0542 -3.97
211.1113 C15H15O+ 3 211.1117 -2.19
212.1171 C14[13]CH15O+ 1 212.1156 6.86
213.0667 C11H14ClO2+ 3 213.0677 -4.39
213.09 C14H13O2+ 3 213.091 -4.64
213.1267 C15H17O+ 3 213.1274 -3.24
217.0786 C14H14Cl+ 3 217.0779 3.48
219.0581 C13H12ClO+ 3 219.0571 4.36
219.0868 C8H21Cl2O2+ 2 219.0913 -20.58
219.0955 C8H21Cl2O2+ 3 219.0913 19.3
221.0715 C13H14ClO+ 2 221.0728 -5.96
221.0949 C10H18ClO3+ 3 221.0939 4.48
221.1311 C11H22ClO2+ 3 221.1303 3.48
222.0732 C12[13]CH14ClO+ 1 222.0767 -15.43
222.1024 C10H19ClO3+ 3 222.1017 3.19
223.0505 C6H17Cl2O4+ 3 223.0498 3.07
223.1114 C16H15O+ 3 223.1117 -1.45
224.1184 C10H21ClO3+ 3 224.1174 4.41
225.1245 C16H17O+ 3 225.1274 -12.68
226.1316 C15[13]CH17O+ 1 226.1313 1.24
227.104 C9H20ClO4+ 3 227.1045 -1.99
227.1398 C10H24ClO3+ 3 227.1408 -4.69
229.077 C9H19Cl2O2+ 2 229.0757 5.99
231.0328 C11H13Cl2O+ 2 231.0338 -4.27
231.0525 C8H17Cl2O3+ 2 231.0549 -10.35
231.0702 C9H19Cl[37]ClO2+ 1 231.0733 -13.15
233.0272 C11H13Cl[37]ClO+ 1 233.0314 -17.88
233.0729 C14H14ClO+ 3 233.0728 0.48
233.0946 C11H18ClO3+ 3 233.0939 3.13
234.1035 C17H14O+ 3 234.1039 -1.89
235.111 C17H15O+ 3 235.1117 -3.17
235.1472 C18H19+ 3 235.1481 -4.05
236.115 C5H26Cl2O5+ 4 236.1152 -0.95
237.0863 C4H23Cl2O6+ 4 237.0866 -1.17
237.1267 C17H17O+ 3 237.1274 -3.08
238.1308 C16[13]CH17O+ 1 238.1313 -2.22
239.1428 C17H19O+ 3 239.143 -0.98
240.1423 C12H26Cl2+ 2 240.1406 7.06
241.0825 C9H18ClO5+ 3 241.0837 -5.28
241.1219 C16H17O2+ 3 241.1223 -1.61
241.1583 C17H21O+ 3 241.1587 -1.57
243.0587 C15H12ClO+ 3 243.0571 6.49
245.073 C15H14ClO+ 3 245.0728 1.01
245.0976 C18H13O+ 4 245.0961 6.17
245.1316 C19H17+ 3 245.1325 -3.46
246.1016 C12H19ClO3+ 3 246.1017 -0.39
246.1368 C7H28Cl2O4+ 3 246.1359 3.44
247.0535 C20H7+ 3 247.0542 -3.12
247.0888 C9H21Cl2O3+ 3 247.0862 10.24
247.112 C18H15O+ 4 247.1117 1.13
248.1187 C18H16O+ 3 248.1196 -3.61
249.084 C9H21Cl[37]ClO3+ 1 249.0838 0.59
249.126 C18H17O+ 3 249.1274 -5.52
249.1593 C7H31Cl2O4+ 3 249.1594 -0.43
250.0975 C11H19ClO4+ 3 250.0966 3.57
250.1325 C17[13]CH17O+ 1 250.1313 4.84
250.1722 C19H22+ 3 250.1716 2.25
251.1059 C17H15O2+ 3 251.1067 -3.12
251.1417 C12H24ClO3+ 3 251.1408 3.37
251.1776 C13H28ClO2+ 2 251.1772 1.59
253.1582 C18H21O+ 3 253.1587 -1.85
255.1021 C16H15O3+ 2 255.1016 2.26
257.0712 C10H19Cl2O3+ 2 257.0706 2.59
257.1336 C20H17+ 4 257.1325 4.31
259.0882 C16H16ClO+ 3 259.0884 -0.82
259.1088 C13H20ClO3+ 3 259.1095 -2.99
259.1503 C20H19+ 3 259.1481 8.44
260.0925 C10H22Cl2O3+ 2 260.0941 -5.79
260.1176 C13H21ClO3+ 3 260.1174 0.93
260.1525 C8H30Cl2O4+ 3 260.1516 3.78
261.0681 C15H14ClO2+ 3 261.0677 1.66
261.1263 C19H17O+ 3 261.1274 -4.17
261.1625 C14H26ClO2+ 3 261.1616 3.56
262.1334 C13H23ClO3+ 3 262.133 1.34
262.1669 C14H27ClO2+ 2 262.1694 -9.53
263.1423 C19H19O+ 4 263.143 -2.64
264.1463 C18[13]CH19O+ 1 264.1469 -2.36
265.0892 C17H13O3+ 2 265.0859 12.2
265.118 C6H27Cl2O6+ 4 265.1179 0.2
265.1508 C17[13]C2H19O+ 1 265.1503 2.06
267.098 C11H20ClO5+ 3 267.0994 -5.12
267.1382 C18H19O2+ 3 267.138 0.91
267.1731 C13H28ClO3+ 2 267.1721 3.55
271.0862 C17H16ClO+ 2 271.0884 -8.1
271.1132 C8H25Cl2O5+ 4 271.1074 21.56
272.0943 C16[13]CH16ClO+ 1 272.0923 7.36
272.1229 C13H20O6+ 3 272.1254 -9.27
273.0996 C8H25Cl[37]ClO5+ 1 273.105 -19.6
273.1259 C14H22ClO3+ 3 273.1252 2.72
273.1619 C21H21+ 3 273.1638 -6.97
274.1339 C14H23ClO3+ 3 274.133 3.27
274.1672 C20[13]CH21+ 1 274.1677 -1.59
275.0784 C10H21Cl2O4+ 2 275.0811 -9.91
275.1425 C20H19O+ 4 275.143 -1.92
276.1485 C14H25ClO3+ 3 276.1487 -0.49
277.1225 C19H17O2+ 3 277.1223 0.64
277.1577 C20H21O+ 4 277.1587 -3.44
278.1659 C20H22O+ 3 278.1665 -2.23
279.1729 C20H23O+ 2 279.1743 -5.32
280.1781 C19[13]CH23O+ 1 280.1782 -0.37
281.154 C13H26ClO4+ 3 281.1514 9.3
281.1843 C18[13]C2H23O+ 1 281.1816 9.53
283.0666 C15H17Cl2O+ 4 283.0651 5.16
283.1484 C13H26[37]ClO4+ 1 283.149 -2.16
285.0672 C17H14ClO2+ 3 285.0677 -1.71
285.1079 C11H22ClO6+ 4 285.1099 -7.26
286.1052 C12H24Cl2O3+ 3 286.1097 -15.64
286.1353 C21H18O+ 4 286.1352 0.38
287.0895 C16H15O5+ 4 287.0914 -6.59
287.119 C18H20ClO+ 3 287.1197 -2.44
287.1445 C20[13]CH18O+ 1 287.1391 18.77
288.1506 C21H20O+ 4 288.1509 -1.08
289.1539 C20[13]CH20O+ 1 289.1548 -3.16
291.1375 C20H19O2+ 3 291.138 -1.73
291.1738 C21H23O+ 3 291.1743 -1.76
292.1484 C20H20O2+ 3 292.1458 8.82
292.1777 C20[13]CH23O+ 1 292.1782 -1.91
295.0854 C13H21Cl2O3+ 2 295.0862 -2.76
295.1675 C14H28ClO4+ 2 295.1671 1.53
296.0946 C13H22Cl2O3+ 2 296.0941 1.76
296.1751 C14H29ClO4+ 2 296.1749 0.62
297.1042 C19H18ClO+ 3 297.1041 0.37
297.1854 C20H25O2+ 2 297.1849 1.73
299.0841 C18H16ClO2+ 4 299.0833 2.6
299.1185 C19H20ClO+ 3 299.1197 -4.16
300.1249 C18[13]CH20ClO+ 1 300.1236 4.1
301.1579 C22H21O+ 4 301.1587 -2.74
302.1627 C21[13]CH21O+ 1 302.1626 0.32
303.1683 C16H28ClO3+ 3 303.1721 -12.59
304.1441 C15H25ClO4+ 3 304.1436 1.84
305.1549 C21H21O2+ 3 305.1536 4.21
306.1608 C21H22O2+ 2 306.1614 -2.13
307.1647 C20[13]CH22O2+ 1 307.1653 -2.09
308.0973 C20H17ClO+ 4 308.0962 3.47
309.1028 C20H18ClO+ 3 309.1041 -4.01
309.1428 C21H22Cl+ 4 309.1405 7.59
309.1837 C15H30ClO4+ 2 309.1827 3.05
310.1058 C14H24Cl2O3+ 3 310.1097 -12.73
311.1007 C20H18[37]ClO+ 1 311.1017 -3.09
311.1206 C20H20ClO+ 4 311.1197 2.76
313.0981 C19H18ClO2+ 3 313.099 -2.81
313.1346 C14H27Cl2O3+ 3 313.1332 4.65
314.1036 C18[13]CH18ClO2+ 1 314.1029 2.19
314.1425 C20H23ClO+ 3 314.1432 -2.14
315.1268 C14H27Cl[37]ClO3+ 1 315.1308 -12.62
315.1452 C19[13]CH23ClO+ 1 315.1471 -5.96
316.1396 C20H23[37]ClO+ 1 316.1408 -3.91
316.1564 C14H30Cl2O3+ 2 316.1567 -0.95
317.1302 C19H22ClO2+ 3 317.1303 -0.4
317.147 C10H31Cl2O6+ 4 317.1492 -7.08
319.1233 C16H25Cl2O2+ 4 319.1226 2.17
319.1682 C22H23O2+ 2 319.1693 -3.37
320.1718 C21[13]CH23O2+ 1 320.1732 -4.32
321.1777 C17H31Cl2O+ 3 321.1746 9.66
322.1095 C15H24Cl2O3+ 2 322.1097 -0.68
323.1641 C21H23O3+ 3 323.1642 -0.22
325.1417 C14H26ClO6+ 4 325.1412 1.53
327.1177 C26H15+ 4 327.1168 2.62
327.151 C21H24ClO+ 4 327.151 -0.08
328.1515 C20[13]CH24ClO+ 1 328.1549 -10.57
329.149 C21H24[37]ClO+ 1 329.1486 1.06
331.1399 C14H29Cl2O4+ 4 331.1437 -11.6
337.1357 C22H22ClO+ 4 337.1354 0.95
337.1788 C22H25O3+ 3 337.1798 -3.1
338.1389 C21[13]CH22ClO+ 1 338.1393 -1.06
338.1848 C21[13]CH25O3+ 1 338.1837 3.3
339.1326 C22H22[37]ClO+ 1 339.133 -1.05
340.131 C20H20O5+ 3 340.1305 1.43
342.1405 C27H18+ 4 342.1403 0.57
345.1573 C21H26ClO2+ 3 345.1616 -12.41
347.161 C21H26[37]ClO2+ 1 347.1592 5.27
355.1457 C22H24ClO2+ 3 355.1459 -0.59
356.1478 C21[13]CH24ClO2+ 1 356.1498 -5.84
357.1424 C22H24[37]ClO2+ 1 357.1435 -3.22
358.1445 C19H28Cl2O2+ 3 358.1461 -4.4
363.095 C26H16Cl+ 5 363.0935 4.19
364.0968 C25[13]CH16Cl+ 1 364.0974 -1.8
365.087 C23H19Cl2+ 5 365.0858 3.21
373.1112 C22H23Cl2O+ 4 373.112 -2.19
373.178 C25H25O3+ 4 373.1798 -4.87
374.1609 C22H27ClO3+ 2 374.1643 -9.18
374.1851 C24[13]CH25O3+ 1 374.1837 3.65
375.1109 C22H23Cl[37]ClO+ 1 375.1096 3.31
375.1504 C25H24ClO+ 4 375.151 -1.52
391.1223 C22H25Cl2O2+ 3 391.1226 -0.89
392.125 C23H20O6+ 4 392.1254 -1.18
393.1184 C22H25Cl[37]ClO2+ 1 393.1202 -4.53
394.1262 C25H24Cl2+ 5 394.125 3.27
415.1437 C21H29Cl2O4+ 3 415.1437 -0.2
457.183 C26H30ClO5+ 1 457.1776 11.79
503.1379 C27H29Cl2O5+ 1 503.1387 -1.54
504.1408 C26[13]CH29Cl2O5+ 1 504.1426 -3.58
505.1379 C27H29Cl[37]ClO5+ 1 505.1363 3.24
506.1369 C26H28Cl2O6+ 1 506.1257 22.09
PK$NUM_PEAK: 289
PK$PEAK: m/z int. rel.int.
117.069 392 11
119.0855 1068 30
121.0645 4540 131
121.1018 628 18
131.0255 436 12
131.0838 684 19
133.0403 2468 71
133.0643 676 19
133.1 1084 31
135.0793 12632 365
136.0815 856 24
137.095 600 17
143.0248 332 9
143.0629 456 13
143.0848 796 23
145.0411 540 15
145.063 868 25
145.0989 948 27
147.079 14948 431
148.083 1256 36
149.0969 588 16
153.0451 432 12
155.0621 608 17
155.0839 364 10
157.0405 712 20
157.1001 1032 29
158.0726 464 13
159.0579 300 8
159.0795 3508 101
160.0826 636 18
161.0585 316 9
161.095 2812 81
162.099 344 9
163.0747 540 15
163.1106 352 10
167.0623 980 28
169.0389 740 21
169.0602 608 17
169.0765 520 15
169.099 500 14
170.0693 328 9
171.0557 5460 157
171.0793 10272 296
171.1154 1112 32
172.0609 668 19
172.0824 1444 41
173.0544 1344 38
173.0955 9232 266
174.0981 784 22
175.1103 388 11
177.0896 352 10
179.0619 572 16
180.0921 324 9
181.0376 360 10
182.0708 344 9
183.056 2000 57
183.0778 1064 30
183.1142 344 9
184.0874 472 13
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//
