ACCESSION: MSBNK-Athens_Univ-AU283402
RECORD_TITLE: Mometasone fuorate; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 10.647 min
AC$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 467.1992
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$SPLASH: splash10-0a4i-0269030000-d80c73dfd0528324f63a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0854 C9H11+ 2 119.0855 -0.94
121.0642 C8H9O+ 2 121.0648 -4.48
121.1003 C9H13+ 2 121.1012 -7.21
133.041 Cl2H15O3+ 2 133.0393 12.6
133.1004 C10H13+ 2 133.1012 -5.95
135.0364 H15Cl[37]ClO3+ 1 135.0369 -3.2
135.0793 C9H11O+ 2 135.0804 -8.71
136.0814 C8[13]CH11O+ 1 136.0843 -21.45
145.0405 C7H10ClO+ 2 145.0415 -6.64
147.079 C10H11O+ 2 147.0804 -9.73
148.0831 C9[13]CH11O+ 1 148.0843 -8.21
149.0932 C4H18ClO3+ 2 149.0939 -4.86
155.0613 C9H12Cl+ 2 155.0622 -5.74
157.0383 C2H15Cl2O3+ 2 157.0393 -6.22
157.1001 C6H18ClO2+ 3 157.099 6.85
159.0792 C5H16ClO3+ 2 159.0782 5.99
161.0579 C4H14ClO4+ 2 161.0575 2.24
161.0957 C11H13O+ 2 161.0961 -2.12
163.0733 C4H16ClO4+ 2 163.0732 1.09
167.061 C4H17Cl2O2+ 2 167.06 5.96
169.04 C3H15Cl2O3+ 2 169.0393 4.17
169.0643 C12H9O+ 3 169.0648 -2.71
169.0764 C4H19Cl2O2+ 2 169.0757 4.11
171.0564 C9H12ClO+ 2 171.0571 -4.29
171.0792 C12H11O+ 3 171.0804 -7.18
172.0599 C3H18Cl2O3+ 1 172.0628 -16.84
172.0835 C11[13]CH11O+ 1 172.0843 -5.12
173.0535 C9H12[37]ClO+ 1 173.0547 -6.87
173.0948 C12H13O+ 3 173.0961 -7.65
174.0985 C11[13]CH13O+ 1 174.1 -8.6
175.1123 C12H15O+ 2 175.1117 3.01
177.0904 C11H13O2+ 2 177.091 -3.19
179.0606 C5H17Cl2O2+ 2 179.06 3.45
181.0388 C4H15Cl2O3+ 2 181.0393 -2.47
183.0558 C10H12ClO+ 2 183.0571 -7.21
183.0799 C13H11O+ 3 183.0804 -2.93
185.0565 C10H12[37]ClO+ 1 185.0547 9.37
185.0725 C10H14ClO+ 2 185.0728 -1.26
185.0955 C13H13O+ 3 185.0961 -3.01
186.0711 C12H10O2+ 1 186.0675 19.16
186.1001 C12[13]CH13O+ 1 186.1 0.74
187.0498 C3H17Cl2O4+ 3 187.0498 -0.42
187.0744 C12H11O2+ 3 187.0754 -4.94
187.1104 C7H20ClO3+ 3 187.1095 4.33
188.0799 C11[13]CH11O2+ 1 188.0793 3.4
189.0899 C12H13O2+ 3 189.091 -5.67
191.0614 C12H12Cl+ 2 191.0622 -4.44
193.0588 C12H12[37]Cl+ 1 193.0598 -5.38
193.0762 C6H19Cl2O2+ 2 193.0757 2.94
195.0555 C5H17Cl2O3+ 2 195.0549 2.7
195.0735 C6H19Cl[37]ClO2+ 1 195.0733 1.37
197.0725 C11H14ClO+ 2 197.0728 -1.15
197.0958 C14H13O+ 3 197.0961 -1.37
199.0753 C13H11O2+ 3 199.0754 -0.07
199.1089 C8H20ClO3+ 3 199.1095 -3.46
203.1081 C13H15O2+ 2 203.1067 6.93
205.0771 C7H19Cl2O2+ 2 205.0757 7.22
207.0559 C6H17Cl2O3+ 2 207.0549 4.67
207.0752 C7H19Cl[37]ClO2+ 1 207.0733 9.16
209.0705 C6H19Cl2O3+ 2 209.0706 -0.35
209.0967 C15H13O+ 3 209.0961 2.78
210.0998 C3H24Cl2O5+ 3 210.0995 1.3
211.1094 C9H20ClO3+ 3 211.1095 -0.6
213.068 C11H14ClO2+ 3 213.0677 1.6
213.0914 C14H13O2+ 3 213.091 1.62
213.1259 C9H22ClO3+ 3 213.1252 3.44
219.0575 C13H12ClO+ 2 219.0571 1.75
221.0723 C13H14ClO+ 2 221.0728 -2.08
221.0946 C10H18ClO3+ 3 221.0939 3.1
223.1104 C10H20ClO3+ 3 223.1095 3.85
224.119 C16H16O+ 3 224.1196 -2.41
225.1249 C10H22ClO3+ 3 225.1252 -1.18
227.107 C15H15O2+ 3 227.1067 1.49
227.1418 C10H24ClO3+ 3 227.1408 4.24
229.0787 C15H14Cl+ 3 229.0779 3.76
231.0328 C11H13Cl2O+ 2 231.0338 -4.18
233.028 C11H13Cl[37]ClO+ 1 233.0314 -14.66
233.0718 C14H14ClO+ 2 233.0728 -4.03
233.0939 C11H18ClO3+ 3 233.0939 -0.07
235.1104 C11H20ClO3+ 3 235.1095 3.72
235.1479 C18H19+ 3 235.1481 -1.08
237.1267 C17H17O+ 3 237.1274 -2.99
238.1308 C16[13]CH17O+ 1 238.1313 -2.23
239.1413 C11H24ClO3+ 3 239.1408 1.83
241.0851 C15H13O3+ 2 241.0859 -3.31
241.1227 C16H17O2+ 3 241.1223 1.49
241.1573 C11H26ClO3+ 3 241.1565 3.27
242.1255 C4H28Cl2O6+ 4 242.1257 -1.14
247.0528 C14H12ClO2+ 3 247.052 2.98
247.0883 C15H16ClO+ 3 247.0884 -0.61
248.1189 C18H16O+ 3 248.1196 -2.72
249.1264 C18H17O+ 3 249.1274 -4.01
253.1579 C18H21O+ 3 253.1587 -3.26
254.1635 C17[13]CH21O+ 1 254.1626 3.74
255.1028 C16H15O3+ 2 255.1016 4.74
257.0713 C10H19Cl2O3+ 2 257.0706 3
259.0867 C10H21Cl2O3+ 2 259.0862 1.89
259.1479 C20H19+ 4 259.1481 -0.8
260.0969 C16H17ClO+ 3 260.0962 2.56
260.1228 C12H20O6+ 3 260.1254 -10.08
261.0643 C9H19Cl2O4+ 3 261.0655 -4.74
261.0837 C10H21Cl[37]ClO3+ 1 261.0838 -0.31
261.1254 C13H22ClO3+ 3 261.1252 0.78
261.1601 C8H31Cl2O4+ 3 261.1594 2.58
262.1324 C13H23ClO3+ 3 262.133 -2.38
263.1422 C19H19O+ 3 263.143 -3.35
264.1454 C18[13]CH19O+ 1 264.1469 -5.91
265.0935 C9H23Cl2O4+ 2 265.0968 -12.55
265.1492 C17[13]C2H19O+ 1 265.1503 -3.96
267.1023 C17H15O3+ 2 267.1016 2.61
267.1732 C13H28ClO3+ 2 267.1721 3.87
271.0905 C10H20ClO6+ 4 271.0943 -14.12
273.0913 C10H20[37]ClO6+ 1 273.0919 -1.98
273.1015 C11H23Cl2O3+ 2 273.1019 -1.53
273.1291 C20H17O+ 4 273.1274 6.41
273.1634 C21H21+ 4 273.1638 -1.29
274.1346 C20H18O+ 4 274.1352 -2.24
275.1416 C20H19O+ 3 275.143 -5.22
276.1473 C19[13]CH19O+ 1 276.1469 1.35
277.1583 C20H21O+ 4 277.1587 -1.26
278.1652 C14H27ClO3+ 2 278.1643 3
279.1736 C20H23O+ 3 279.1743 -2.53
280.1766 C19[13]CH23O+ 1 280.1782 -5.71
281.1177 C18H17O3+ 2 281.1172 1.69
281.1533 C13H26ClO4+ 3 281.1514 6.83
281.1836 C18[13]C2H23O+ 1 281.1816 7.02
282.1556 C12[13]CH26ClO4+ 1 282.1553 0.9
283.0669 C15H17Cl2O+ 4 283.0651 6.47
285.0556 C19H9O3+ 2 285.0546 3.59
285.0665 C11H19Cl2O4+ 3 285.0655 3.66
285.1075 C11H22ClO6+ 4 285.1099 -8.42
286.1329 C15H23ClO3+ 3 286.133 -0.59
287.1215 C18H20ClO+ 4 287.1197 6.26
288.1508 C21H20O+ 4 288.1509 -0.28
289.1558 C20[13]CH20O+ 1 289.1548 3.53
291.1749 C15H28ClO3+ 3 291.1721 9.62
292.1774 C14[13]CH28ClO3+ 1 292.1761 4.59
295.0899 C19H16ClO+ 4 295.0884 5.05
295.1687 C20H23O2+ 2 295.1693 -1.97
296.1689 C19[13]CH23O2+ 1 296.1732 -14.22
297.1014 C13H23Cl2O3+ 2 297.1019 -1.72
297.1821 C20H25O2+ 2 297.1849 -9.36
298.1853 C19[13]CH25O2+ 1 298.1888 -11.71
299.0857 C24H11+ 4 299.0855 0.68
299.1204 C19H20ClO+ 4 299.1197 2.32
300.122 C18[13]CH20ClO+ 1 300.1236 -5.38
301.1173 C19H20[37]ClO+ 1 301.1173 0.08
301.1583 C22H21O+ 4 301.1587 -1.39
302.1623 C21[13]CH21O+ 1 302.1626 -0.97
305.1121 C14H22ClO5+ 4 305.115 -9.44
305.1541 C21H21O2+ 3 305.1536 1.62
306.1609 C21H22O2+ 2 306.1614 -1.76
307.1653 C20[13]CH22O2+ 1 307.1653 -0.21
309.1022 C14H23Cl2O3+ 2 309.1019 1.07
309.139 C15H27Cl2O2+ 4 309.1383 2.26
309.1859 C21H25O2+ 2 309.1849 3.17
311.1188 C20H20ClO+ 3 311.1197 -2.85
313.1052 C18H17O5+ 4 313.1071 -5.87
313.1352 C14H27Cl2O3+ 3 313.1332 6.61
314.1403 C14H28Cl2O3+ 2 314.141 -2.31
315.1264 C14H27Cl[37]ClO3+ 1 315.1308 -13.96
315.15 C20H24ClO+ 3 315.151 -3.38
316.1529 C19[13]CH24ClO+ 1 316.1549 -6.54
317.1324 C25H17+ 4 317.1325 -0.27
317.1504 C20H24[37]ClO+ 1 317.1486 5.48
319.169 C22H23O2+ 2 319.1693 -0.86
320.1729 C21[13]CH23O2+ 1 320.1732 -0.8
321.177 C17H31Cl2O+ 4 321.1746 7.31
327.1499 C21H24ClO+ 3 327.151 -3.52
328.1555 C20[13]CH24ClO+ 1 328.1549 1.63
329.1251 C14H27Cl2O4+ 4 329.1281 -9.04
329.1471 C21H24[37]ClO+ 1 329.1486 -4.63
331.1403 C14H29Cl2O4+ 4 331.1437 -10.54
333.1479 C22H21O3+ 3 333.1485 -1.94
337.1357 C22H22ClO+ 4 337.1354 0.85
337.1802 C22H25O3+ 2 337.1798 1.22
338.138 C21[13]CH22ClO+ 1 338.1393 -3.82
338.1843 C21[13]CH25O3+ 1 338.1837 1.62
339.1328 C22H22[37]ClO+ 1 339.133 -0.52
340.1367 C19H26Cl2O+ 4 340.1355 3.53
343.1468 C21H24ClO2+ 4 343.1459 2.65
345.1625 C21H26ClO2+ 4 345.1616 2.52
346.1634 C20[13]CH26ClO2+ 1 346.1655 -6.1
347.1569 C21H26[37]ClO2+ 1 347.1592 -6.47
355.1456 C22H24ClO2+ 3 355.1459 -1.03
356.1488 C21[13]CH24ClO2+ 1 356.1498 -2.97
357.1438 C22H24[37]ClO2+ 1 357.1435 0.76
358.1464 C19H28Cl2O2+ 4 358.1461 0.99
363.093 C20H21Cl2O2+ 5 363.0913 4.69
363.1348 C20H24ClO4+ 4 363.1358 -2.69
364.095 C19[13]CH21Cl2O2+ 1 364.0952 -0.48
365.0892 C20H21Cl[37]ClO2+ 1 365.0889 0.68
373.1107 C22H23Cl2O+ 3 373.112 -3.48
373.1564 C22H26ClO3+ 4 373.1565 -0.33
374.1151 C21[13]CH23Cl2O+ 1 374.116 -2.4
374.1587 C21[13]CH26ClO3+ 1 374.1604 -4.49
375.1099 C22H23Cl[37]ClO+ 1 375.1096 0.73
375.1537 C22H26[37]ClO3+ 1 375.1541 -1.05
376.1579 C25H25ClO+ 4 376.1588 -2.54
391.122 C22H25Cl2O2+ 3 391.1226 -1.59
391.1895 C25H27O4+ 2 391.1904 -2.37
392.1254 C21[13]CH25Cl2O2+ 1 392.1265 -2.73
393.12 C22H25Cl[37]ClO2+ 1 393.1202 -0.61
394.1259 C25H24Cl2+ 5 394.125 2.48
395.1178 C21H25Cl2O3+ 3 395.1175 0.71
409.1299 C22H27Cl2O3+ 2 409.1332 -7.95
410.1304 C21[13]CH27Cl2O3+ 1 410.1371 -16.35
411.1301 C22H27Cl[37]ClO3+ 1 411.1308 -1.56
412.1339 C25H26Cl2O+ 4 412.1355 -3.93
415.1425 C21H29Cl2O4+ 2 415.1437 -2.92
427.1679 C25H28ClO4+ 2 427.1671 2.02
449.1486 C21H31Cl2O6+ 2 449.1492 -1.47
457.181 C26H30ClO5+ 1 457.1776 7.41
467.161 C27H28ClO5+ 1 467.162 -2
468.1682 C26[13]CH28ClO5+ 1 468.1659 4.86
469.1619 C24H31Cl2O5+ 1 469.1543 16.14
485.1757 C27H30ClO6+ 1 485.1725 6.54
486.174 C26[13]CH30ClO6+ 1 486.1764 -5.08
503.1388 C27H29Cl2O5+ 1 503.1387 0.19
504.1409 C26[13]CH29Cl2O5+ 1 504.1426 -3.37
505.1357 C27H29Cl[37]ClO5+ 1 505.1363 -1.07
507.1313 C26H29Cl2O6+ 1 507.1336 -4.44
521.1522 C27H31Cl2O6+ 1 521.1492 5.81
522.1534 C26[13]CH31Cl2O6+ 1 522.1531 0.53
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
119.0854 620 10
121.0642 1364 22
121.1003 332 5
133.041 2732 45
133.1004 864 14
135.0364 640 10
135.0793 7184 118
136.0814 628 10
145.0405 544 8
147.079 8984 148
148.0831 1088 17
149.0932 332 5
155.0613 532 8
157.0383 540 8
157.1001 316 5
159.0792 1016 16
161.0579 572 9
161.0957 1700 28
163.0733 480 7
167.061 468 7
169.04 400 6
169.0643 420 6
169.0764 520 8
171.0564 3680 60
171.0792 6712 110
172.0599 704 11
172.0835 592 9
173.0535 940 15
173.0948 4612 76
174.0985 652 10
175.1123 340 5
177.0904 424 7
179.0606 336 5
181.0388 340 5
183.0558 1168 19
183.0799 396 6
185.0565 460 7
185.0725 1616 26
185.0955 7088 117
186.0711 348 5
186.1001 648 10
187.0498 1720 28
187.0744 3700 61
187.1104 1048 17
188.0799 380 6
189.0899 380 6
191.0614 1300 21
193.0588 472 7
193.0762 636 10
195.0555 824 13
195.0735 336 5
197.0725 1104 18
197.0958 676 11
199.0753 848 14
199.1089 380 6
203.1081 536 8
205.0771 468 7
207.0559 788 13
207.0752 316 5
209.0705 520 8
209.0967 580 9
210.0998 304 5
211.1094 700 11
213.068 720 11
213.0914 416 6
213.1259 536 8
219.0575 308 5
221.0723 484 8
221.0946 720 11
223.1104 2944 48
224.119 884 14
225.1249 700 11
227.107 312 5
227.1418 348 5
229.0787 312 5
231.0328 872 14
233.028 384 6
233.0718 600 9
233.0939 328 5
235.1104 760 12
235.1479 312 5
237.1267 4120 68
238.1308 700 11
239.1413 1584 26
241.0851 944 15
241.1227 740 12
241.1573 1056 17
242.1255 332 5
247.0528 424 7
247.0883 1104 18
248.1189 532 8
249.1264 920 15
253.1579 1400 23
254.1635 312 5
255.1028 792 13
257.0713 628 10
259.0867 608 10
259.1479 316 5
260.0969 336 5
260.1228 344 5
261.0643 380 6
261.0837 308 5
261.1254 1140 18
261.1601 316 5
262.1324 492 8
263.1422 25464 421
264.1454 4396 72
265.0935 472 7
265.1492 532 8
267.1023 352 5
267.1732 1040 17
271.0905 848 14
273.0913 452 7
273.1015 452 7
273.1291 324 5
273.1634 412 6
274.1346 344 5
275.1416 3628 59
276.1473 1356 22
277.1583 9504 157
278.1652 11540 190
279.1736 31700 524
280.1766 5340 88
281.1177 524 8
281.1533 6776 112
281.1836 980 16
282.1556 756 12
283.0669 376 6
285.0556 428 7
285.0665 436 7
285.1075 328 5
286.1329 668 11
287.1215 388 6
288.1508 1680 27
289.1558 440 7
291.1749 4620 76
292.1774 708 11
295.0899 412 6
295.1687 1432 23
296.1689 360 5
297.1014 512 8
297.1821 1376 22
298.1853 492 8
299.0857 344 5
299.1204 2904 48
300.122 640 10
301.1173 976 16
301.1583 8160 134
302.1623 2220 36
305.1121 336 5
305.1541 412 6
306.1609 2432 40
307.1653 520 8
309.1022 448 7
309.139 336 5
309.1859 1588 26
311.1188 412 6
313.1052 616 10
313.1352 2176 35
314.1403 1184 19
315.1264 632 10
315.15 1856 30
316.1529 592 9
317.1324 680 11
317.1504 444 7
319.169 11680 193
320.1729 2768 45
321.177 568 9
327.1499 4572 75
328.1555 1300 21
329.1251 344 5
329.1471 1592 26
331.1403 428 7
333.1479 424 7
337.1357 11976 198
337.1802 1372 22
338.138 2768 45
338.1843 488 8
339.1328 3288 54
340.1367 560 9
343.1468 356 5
345.1625 3048 50
346.1634 876 14
347.1569 840 13
355.1456 60420 999
356.1488 16024 264
357.1438 14712 243
358.1464 2300 38
363.093 784 12
363.1348 344 5
364.095 324 5
365.0892 524 8
373.1107 1632 26
373.1564 11472 189
374.1151 388 6
374.1587 3396 56
375.1099 1008 16
375.1537 3268 54
376.1579 440 7
391.122 20448 338
391.1895 1352 22
392.1254 5480 90
393.12 12444 205
394.1259 1876 31
395.1178 380 6
409.1299 1256 20
410.1304 372 6
411.1301 712 11
412.1339 304 5
415.1425 508 8
427.1679 416 6
449.1486 556 9
457.181 400 6
467.161 1072 17
468.1682 352 5
469.1619 596 9
485.1757 944 15
486.174 368 6
503.1388 43028 711
504.1409 14084 232
505.1357 29108 481
507.1313 864 14
521.1522 864 14
522.1534 372 6
//
