ACCESSION: MSBNK-Athens_Univ-AU283404
RECORD_TITLE: Mometasone fuorate; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 10.681 min
AC$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 313.2164
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$SPLASH: splash10-0200-0591000000-95354de160d28d0c26f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 2 115.0542 -4.08
117.0712 C9H9+ 1 117.0699 11.1
119.0842 C3H16ClO2+ 2 119.0833 7.47
121.0641 C8H9O+ 2 121.0648 -5.62
121.1015 C9H13+ 2 121.1012 2.76
122.0673 C7[13]CH9O+ 1 122.0687 -11.54
128.0619 C10H8+ 2 128.0621 -0.95
129.0697 C10H9+ 2 129.0699 -1.4
131.0246 Cl2H13O3+ 2 131.0236 7.06
131.0851 C10H11+ 2 131.0855 -2.94
132.0556 C3H13ClO3+ 2 132.0548 6.19
132.0905 C4H17ClO2+ 2 132.0912 -5
133.0414 C6H10ClO+ 2 133.0415 -0.41
133.0626 C3H14ClO3+ 2 133.0626 -0.2
133.1005 C10H13+ 2 133.1012 -4.75
135.0793 C9H11O+ 2 135.0804 -8.09
136.0827 C8[13]CH11O+ 1 136.0843 -12.27
137.0955 C9H13O+ 2 137.0961 -4.38
141.069 C11H9+ 2 141.0699 -6.43
142.0758 C5H15ClO2+ 2 142.0755 1.74
143.062 C8H12Cl+ 2 143.0622 -1.17
143.084 C5H16ClO2+ 2 143.0833 4.96
145.0421 C7H10ClO+ 2 145.0415 4.01
145.0639 C10H9O+ 2 145.0648 -6.41
145.1002 C11H13+ 2 145.1012 -6.65
146.0689 C4H15ClO3+ 1 146.0704 -10.15
147.0791 C10H11O+ 2 147.0804 -9.1
148.0817 C9[13]CH11O+ 1 148.0843 -18
149.095 C10H13O+ 2 149.0961 -7.12
151.074 C3H16ClO4+ 2 151.0732 5.5
153.0676 C6H14ClO2+ 3 153.0677 -0.46
155.0627 C9H12Cl+ 2 155.0622 2.96
155.084 C6H16ClO2+ 3 155.0833 4.36
156.0888 Cl2H22O4+ 2 156.089 -0.99
157.0388 C2H15Cl2O3+ 2 157.0393 -2.74
157.0643 C11H9O+ 2 157.0648 -3.35
157.1001 C6H18ClO2+ 3 157.099 6.83
158.072 C11H10O+ 2 158.0726 -3.81
159.0795 C11H11O+ 2 159.0804 -6.22
159.1162 C12H15+ 3 159.1168 -4.2
160.0839 C10[13]CH11O+ 1 160.0843 -2.77
161.0587 C10H9O2+ 2 161.0597 -5.94
161.0954 C11H13O+ 2 161.0961 -4.31
163.074 C4H16ClO4+ 2 163.0732 5
167.061 C4H17Cl2O2+ 2 167.06 6.14
167.0856 C13H11+ 2 167.0855 0.26
169.0405 C9H10ClO+ 2 169.0415 -5.53
169.0637 C6H14ClO3+ 3 169.0626 6.37
169.0999 C7H18ClO2+ 3 169.099 5.38
170.0713 C6H15ClO3+ 3 170.0704 4.96
170.1065 C7H19ClO2+ 3 170.1068 -1.7
171.0556 C9H12ClO+ 2 171.0571 -8.88
171.0792 C12H11O+ 3 171.0804 -7.15
171.1172 C13H15+ 2 171.1168 2.05
172.0833 C11[13]CH11O+ 1 172.0843 -6.27
173.0551 C9H12[37]ClO+ 1 173.0547 1.99
173.0951 C12H13O+ 3 173.0961 -6.01
174.0983 C11[13]CH13O+ 1 174.1 -9.93
175.1101 C6H20ClO3+ 3 175.1095 3.02
177.0438 C5H15Cl2O2+ 3 177.0444 -3.38
177.0885 C5H18ClO4+ 2 177.0888 -1.86
179.0621 C11H12Cl+ 2 179.0622 -0.67
179.0834 C8H16ClO2+ 3 179.0833 0.18
180.0907 C8H17ClO2+ 3 180.0912 -2.63
181.04 C4H15Cl2O3+ 2 181.0393 4.04
182.0731 C13H10O+ 2 182.0726 2.89
183.0551 C10H12ClO+ 2 183.0571 -11.3
183.0797 CH21Cl2O5+ 3 183.0761 20.02
183.1166 C14H15+ 3 183.1168 -1.17
184.086 C7H17ClO3+ 3 184.0861 -0.34
185.0558 C10H12[37]ClO+ 1 185.0547 5.81
185.0706 CH21Cl[37]ClO5+ 1 185.0737 -16.25
185.0949 C7H18ClO3+ 3 185.0939 5.41
186.0985 CH24Cl2O5+ 2 186.0995 -5.6
187.0519 C9H12ClO2+ 3 187.052 -0.63
187.0746 C12H11O2+ 3 187.0754 -3.98
187.1106 C13H15O+ 3 187.1117 -6.21
188.119 C12[13]CH15O+ 1 188.1156 17.87
189.0901 Cl2H23O6+ 3 189.0866 18.28
191.0605 C12H12Cl+ 2 191.0622 -8.73
191.0832 H23Cl[37]ClO6+ 1 191.0842 -5.21
193.0587 C12H12[37]Cl+ 1 193.0598 -5.86
193.0762 C6H19Cl2O2+ 2 193.0757 2.7
193.0996 C9H18ClO2+ 3 193.099 2.97
194.1078 C9H19ClO2+ 3 194.1068 5.33
195.0565 C5H17Cl2O3+ 2 195.0549 8.14
195.0776 C2H21Cl2O5+ 3 195.0761 7.92
195.1181 C15H15+ 3 195.1168 6.63
196.0864 C8H17ClO3+ 3 196.0861 1.87
197.0528 C5H17Cl[37]ClO3+ 1 197.0525 1.64
197.0732 C2H21Cl[37]ClO5+ 1 197.0737 -2.18
197.0947 C8H18ClO3+ 3 197.0939 4.25
198.1011 C8H19ClO3+ 3 198.1017 -2.91
199.0734 C7H16ClO4+ 3 199.0732 0.99
199.1114 C14H15O+ 3 199.1117 -1.62
201.087 CH23Cl2O6+ 3 201.0866 1.77
205.0424 C12H10ClO+ 3 205.0415 4.35
205.0801 C13H14Cl+ 3 205.0779 10.87
205.1011 C4H23Cl2O4+ 3 205.0968 20.97
207.0558 C6H17Cl2O3+ 2 207.0549 4.36
207.0794 C15H11O+ 3 207.0804 -5.05
207.0913 C4H23Cl[37]ClO4+ 1 207.0944 -15.01
207.1157 C16H15+ 3 207.1168 -5.26
208.0867 C9H17ClO3+ 3 208.0861 2.85
209.0956 C15H13O+ 3 209.0961 -2.32
210.1044 C15H14O+ 3 210.1039 2.34
211.0673 C9H17Cl2O+ 2 211.0651 10.43
211.1108 C15H15O+ 3 211.1117 -4.43
212.1162 C14[13]CH15O+ 1 212.1156 2.42
213.0915 C14H13O2+ 3 213.091 2.47
213.1266 C15H17O+ 3 213.1274 -3.55
215.082 C5H21Cl2O4+ 3 215.0811 3.86
216.069 C14H13Cl+ 2 216.07 -4.77
217.0991 C11H18ClO2+ 3 217.099 0.43
219.0582 C13H12ClO+ 3 219.0571 5.16
219.0789 C4H21Cl2O5+ 3 219.0761 13.02
219.1163 C17H15+ 3 219.1168 -2.5
220.0882 C16H12O+ 3 220.0883 -0.46
220.1238 C17H16+ 3 220.1247 -4.06
221.0708 C4H21Cl[37]ClO5+ 1 221.0737 -12.71
221.0959 C16H13O+ 3 221.0961 -0.91
221.1301 C11H22ClO2+ 3 221.1303 -0.95
222.1015 C10H19ClO3+ 3 222.1017 -1.14
223.1109 C16H15O+ 3 223.1117 -3.89
224.117 C10H21ClO3+ 3 224.1174 -1.5
225.1257 C16H17O+ 3 225.1274 -7.34
226.1293 C15[13]CH17O+ 1 226.1313 -9.03
229.0411 C8H15Cl2O3+ 2 229.0393 8.16
229.0809 C8H18ClO5+ 4 229.0837 -12.39
229.1007 C18H13+ 3 229.1012 -1.98
230.1075 C12H19ClO2+ 3 230.1068 2.91
231.0368 C8H15Cl[37]ClO3+ 1 231.0369 -0.18
232.0871 C11H17ClO3+ 3 232.0861 4.53
233.0729 C14H14ClO+ 3 233.0728 0.74
233.0968 C17H13O+ 4 233.0961 3.08
234.103 C17H14O+ 3 234.1039 -4.12
235.1099 C17H15O+ 3 235.1117 -7.66
235.1469 C18H19+ 3 235.1481 -5.43
236.1152 C16[13]CH15O+ 1 236.1156 -2.09
236.149 C17[13]CH19+ 1 236.152 -12.66
237.1252 C17H17O+ 3 237.1274 -9.41
238.13 C16[13]CH17O+ 1 238.1313 -5.29
239.1415 C17H19O+ 3 239.143 -6.53
240.1458 C16[13]CH19O+ 1 240.1469 -4.95
241.1217 C16H17O2+ 3 241.1223 -2.63
241.1572 C11H26ClO3+ 3 241.1565 3.07
243.0528 C9H17Cl2O3+ 2 243.0549 -8.75
244.1192 C7H26Cl2O4+ 3 244.1203 -4.23
245.0714 C9H19Cl2O3+ 2 245.0706 3.26
245.0972 C18H13O+ 4 245.0961 4.42
245.1314 C13H22ClO2+ 3 245.1303 4.74
246.1012 C12H19ClO3+ 3 246.1017 -2.32
246.1344 C12[13]CH22ClO2+ 1 246.1342 0.88
247.0488 C8H17Cl2O4+ 3 247.0498 -4.38
247.0608 C13H11O5+ 2 247.0601 2.91
247.0858 C9H21Cl2O3+ 2 247.0862 -1.87
247.1109 C18H15O+ 3 247.1117 -3.49
248.1184 C12H21ClO3+ 3 248.1174 4.32
249.0901 C5H23Cl2O6+ 3 249.0866 13.85
249.1246 C12H22ClO3+ 3 249.1252 -2.31
249.1632 C19H21+ 3 249.1638 -2.37
250.0982 C17H14O2+ 3 250.0988 -2.61
250.132 C12H23ClO3+ 3 250.133 -4.01
250.1694 C13H27ClO2+ 2 250.1694 0.05
251.0835 C5H23Cl[37]ClO6+ 1 251.0842 -3
251.1066 C17H15O2+ 3 251.1067 -0.05
251.1422 C18H19O+ 3 251.143 -3.17
251.1771 C13H28ClO2+ 2 251.1772 -0.61
252.1451 C6H30Cl2O5+ 4 252.1465 -5.39
253.1577 C18H21O+ 3 253.1587 -3.79
257.0723 C16H14ClO+ 3 257.0728 -2
257.1306 C14H22ClO2+ 3 257.1303 1.11
258.1055 C19H14O+ 4 258.1039 5.95
259.0888 C16H16ClO+ 3 259.0884 1.57
259.1105 C13H20ClO3+ 3 259.1095 3.65
259.1468 C14H24ClO2+ 3 259.1459 3.2
260.1183 C13H21ClO3+ 3 260.1174 3.59
260.1568 C20H20+ 4 260.156 3.12
261.1273 C19H17O+ 4 261.1274 -0.45
261.1633 C13H25O5+ 4 261.1697 -24.33
262.135 C19H18O+ 4 262.1352 -0.71
262.1715 C12[13]CH25O5+ 1 262.1736 -7.76
263.1422 C19H19O+ 3 263.143 -3.28
264.1464 C18[13]CH19O+ 1 264.1469 -1.99
265.1543 C17[13]C2H19O+ 1 265.1503 15.04
267.0511 C11H17Cl2O3+ 2 267.0549 -14.17
271.0879 C11H21Cl2O3+ 3 271.0862 6.17
271.1102 C8H25Cl2O5+ 3 271.1074 10.68
272.0932 C11H22Cl2O3+ 2 272.0941 -3.2
272.1177 C14H21ClO3+ 3 272.1174 1.11
273.0831 C11H21Cl[37]ClO3+ 1 273.0838 -2.77
273.1059 C8H25Cl[37]ClO5+ 1 273.105 3.58
273.1266 C20H17O+ 4 273.1274 -2.99
273.1642 C21H21+ 4 273.1638 1.37
274.132 C14H23ClO3+ 3 274.133 -3.89
275.1 C7H25Cl2O6+ 4 275.1023 -8.13
275.1438 C20H19O+ 4 275.143 2.65
276.1499 C20H20O+ 4 276.1509 -3.6
277.1243 C19H17O2+ 3 277.1223 7.14
277.1583 C20H21O+ 4 277.1587 -1.46
278.1656 C20H22O+ 3 278.1665 -3.46
279.1721 C20H23O+ 2 279.1743 -7.92
280.1776 C19[13]CH23O+ 1 280.1782 -2.42
281.0695 C12H19Cl2O3+ 2 281.0706 -3.98
281.1521 C13H26ClO4+ 3 281.1514 2.5
281.178 C18[13]C2H23O+ 1 281.1816 -12.96
283.1519 C13H26[37]ClO4+ 1 283.149 10.3
284.1531 C16H25ClO2+ 3 284.1538 -2.39
285.0677 C17H14ClO2+ 3 285.0677 0.05
285.1056 C18H18ClO+ 4 285.1041 5.45
285.1336 C14H21O6+ 4 285.1333 1.15
286.1341 C21H18O+ 4 286.1352 -3.88
287.122 C18H20ClO+ 4 287.1197 7.98
287.1413 C20[13]CH18O+ 1 287.1391 7.44
288.1507 C21H20O+ 4 288.1509 -0.62
289.1563 C20[13]CH20O+ 1 289.1548 5.19
290.1295 C20H18O2+ 3 290.1301 -2.12
291.1372 C20H19O2+ 3 291.138 -2.75
291.1731 C21H23O+ 3 291.1743 -4.33
292.1401 C19[13]CH19O2+ 1 292.1419 -5.85
292.1805 C20[13]CH23O+ 1 292.1782 7.88
295.0856 C13H21Cl2O3+ 2 295.0862 -2.23
296.1748 C14H29ClO4+ 2 296.1749 -0.39
297.1044 C19H18ClO+ 3 297.1041 1.12
297.1827 C14H30ClO4+ 2 297.1827 0.06
299.0817 C12H21Cl2O4+ 3 299.0811 1.89
299.1208 C19H20ClO+ 4 299.1197 3.58
299.1382 C10H29Cl2O5+ 4 299.1387 -1.37
301.1191 C19H20[37]ClO+ 1 301.1173 5.81
301.1581 C22H21O+ 4 301.1587 -2.02
302.1638 C21[13]CH21O+ 1 302.1626 3.96
303.1695 C16H28ClO3+ 3 303.1721 -8.76
304.1447 C21H20O2+ 3 304.1458 -3.4
305.1511 C15H26ClO4+ 3 305.1514 -0.9
306.1609 C21H22O2+ 2 306.1614 -1.87
307.1655 C20[13]CH22O2+ 1 307.1653 0.58
308.0917 C14H22Cl2O3+ 2 308.0941 -7.57
309.1037 C20H18ClO+ 3 309.1041 -1.27
311.1167 C14H25Cl2O3+ 2 311.1175 -2.51
313.0993 C25H13+ 4 313.1012 -5.9
313.1345 C20H22ClO+ 3 313.1354 -2.72
314.1006 C24[13]CH13+ 1 314.1051 -14.26
314.1419 C20H23ClO+ 3 314.1432 -4
315.1502 C19[13]CH23ClO+ 1 315.1471 9.69
316.1427 C20H23[37]ClO+ 1 316.1408 6.04
319.1665 C22H23O2+ 3 319.1693 -8.54
320.1733 C21[13]CH23O2+ 1 320.1732 0.46
322.1112 C21H19ClO+ 3 322.1119 -2.19
327.1155 C20H20ClO2+ 4 327.1146 2.72
327.1501 C21H24ClO+ 3 327.151 -2.84
328.1548 C15H30Cl2O3+ 2 328.1567 -5.79
329.1488 C21H24[37]ClO+ 1 329.1486 0.42
337.137 C22H22ClO+ 4 337.1354 4.93
338.1371 C21[13]CH22ClO+ 1 338.1393 -6.29
339.1365 C22H22[37]ClO+ 1 339.133 10.39
340.1331 C19H26Cl2O+ 3 340.1355 -7.24
355.1462 C22H24ClO2+ 3 355.1459 0.88
356.1497 C21[13]CH24ClO2+ 1 356.1498 -0.49
357.1436 C22H24[37]ClO2+ 1 357.1435 0.32
373.1729 C19H30ClO5+ 5 373.1776 -12.76
373.1827 C25H25O3+ 2 373.1798 7.59
391.1281 C21H24ClO5+ 3 391.1307 -6.58
PK$NUM_PEAK: 262
PK$PEAK: m/z int. rel.int.
115.0538 584 21
117.0712 308 11
119.0842 1572 56
121.0641 4844 174
121.1015 720 25
122.0673 388 14
128.0619 592 21
129.0697 384 13
131.0246 376 13
131.0851 940 33
132.0556 308 11
132.0905 312 11
133.0414 824 29
133.0626 952 34
133.1005 1032 37
135.0793 11048 398
136.0827 988 35
137.0955 468 16
141.069 340 12
142.0758 344 12
143.062 372 13
143.084 1304 47
145.0421 388 14
145.0639 1732 62
145.1002 1040 37
146.0689 456 16
147.0791 13268 478
148.0817 1632 58
149.095 508 18
151.074 420 15
153.0676 300 10
155.0627 488 17
155.084 816 29
156.0888 516 18
157.0388 664 23
157.0643 352 12
157.1001 1564 56
158.072 604 21
159.0795 5212 188
159.1162 564 20
160.0839 664 23
161.0587 632 22
161.0954 2760 99
163.074 536 19
167.061 1172 42
167.0856 340 12
169.0405 408 14
169.0637 976 35
169.0999 564 20
170.0713 444 16
170.1065 512 18
171.0556 3536 127
171.0792 9056 326
171.1172 1052 37
172.0833 1368 49
173.0551 840 30
173.0951 7524 271
174.0983 1148 41
175.1101 588 21
177.0438 404 14
177.0885 304 10
179.0621 740 26
179.0834 792 28
180.0907 372 13
181.04 328 11
182.0731 472 17
183.0551 1156 41
183.0797 1424 51
183.1166 504 18
184.086 740 26
185.0558 464 16
185.0706 1140 41
185.0949 7220 260
186.0985 1724 62
187.0519 760 27
187.0746 2328 84
187.1106 2020 72
188.119 324 11
189.0901 748 27
191.0605 1412 50
191.0832 428 15
193.0587 596 21
193.0762 656 23
193.0996 764 27
194.1078 320 11
195.0565 1224 44
195.0776 972 35
195.1181 636 22
196.0864 696 25
197.0528 380 13
197.0732 384 13
197.0947 2296 82
198.1011 864 31
199.0734 1336 48
199.1114 944 34
201.087 352 12
205.0424 416 15
205.0801 500 18
205.1011 884 31
207.0558 1380 49
207.0794 564 20
207.0913 484 17
207.1157 628 22
208.0867 1728 62
209.0956 2604 93
210.1044 1184 42
211.0673 380 13
211.1108 2608 94
212.1162 500 18
213.0915 372 13
213.1266 796 28
215.082 436 15
216.069 300 10
217.0991 316 11
219.0582 336 12
219.0789 616 22
219.1163 536 19
220.0882 576 20
220.1238 448 16
221.0708 424 15
221.0959 3564 128
221.1301 604 21
222.1015 2160 77
223.1109 7680 277
224.117 4980 179
225.1257 2076 74
226.1293 392 14
229.0411 444 16
229.0809 432 15
229.1007 428 15
230.1075 672 24
231.0368 452 16
232.0871 408 14
233.0729 720 25
233.0968 1112 40
234.103 2360 85
235.1099 5472 197
235.1469 1332 48
236.1152 1208 43
236.149 420 15
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391.1281 320 11
//
