ACCESSION: MSBNK-Athens_Univ-AU283406
RECORD_TITLE: Mometasone fuorate; LC-ESI-QTOF; MS2; CE: Ramp 26.0-39.1 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 Ramp 26.0-39.1 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$CHROMATOGRAPHY: RETENTION_TIME 10.754 min
AC$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 313.2165
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$SPLASH: splash10-01t9-0594000000-fae1e278928686b42dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0131 C5H3O2+ 1 95.0128 4.13
119.0848 C9H11+ 2 119.0855 -6.52
121.0638 C8H9O+ 2 121.0648 -7.89
121.1008 C9H13+ 2 121.1012 -3.47
133.0414 C6H10ClO+ 2 133.0415 -0.34
133.0992 C4H18ClO2+ 2 133.099 1.43
135.0385 C6H10[37]ClO+ 1 135.0391 -4.24
135.0796 C9H11O+ 2 135.0804 -6.13
136.0822 C8[13]CH11O+ 1 136.0843 -15.78
145.0635 C4H14ClO3+ 2 145.0626 6.01
147.0792 C10H11O+ 2 147.0804 -8.21
148.0829 C9[13]CH11O+ 1 148.0843 -9.94
159.079 C5H16ClO3+ 2 159.0782 4.43
161.0943 C5H18ClO3+ 2 161.0939 2.23
167.0591 C4H17Cl2O2+ 3 167.06 -5.2
169.0629 C6H14ClO3+ 3 169.0626 1.52
171.056 C9H12ClO+ 2 171.0571 -6.7
171.0788 C12H11O+ 3 171.0804 -9.53
171.1147 C7H20ClO2+ 3 171.1146 0.66
172.086 C11[13]CH11O+ 1 172.0843 9.73
173.0532 C9H12[37]ClO+ 1 173.0547 -8.71
173.095 C6H18ClO3+ 3 173.0939 6.28
183.0558 C4H17Cl2O3+ 2 183.0549 4.71
185.07 C4H19Cl2O3+ 2 185.0706 -3.3
185.0956 C13H13O+ 3 185.0961 -2.81
187.0743 C12H11O2+ 3 187.0754 -5.39
187.1125 C13H15O+ 2 187.1117 4.28
191.0599 C6H17Cl2O2+ 2 191.06 -0.35
195.0566 C11H12ClO+ 2 195.0571 -2.9
197.0735 C11H14ClO+ 2 197.0728 3.66
197.0945 C8H18ClO3+ 3 197.0939 2.9
198.1055 C14H14O+ 3 198.1039 7.98
199.0735 C7H16ClO4+ 3 199.0732 1.57
199.1107 C14H15O+ 3 199.1117 -5.38
207.0535 C6H17Cl2O3+ 2 207.0549 -7.01
207.0936 C13H16Cl+ 2 207.0935 0.68
209.0957 C15H13O+ 3 209.0961 -1.95
211.113 C15H15O+ 3 211.1117 6.09
221.0967 C16H13O+ 4 221.0961 2.72
222.1034 C16H14O+ 3 222.1039 -2.19
223.1105 C10H20ClO3+ 3 223.1095 4.08
224.1165 C10H21ClO3+ 3 224.1174 -3.93
225.1267 C16H17O+ 3 225.1274 -3.28
233.0933 C11H18ClO3+ 3 233.0939 -2.77
234.1055 C17H14O+ 3 234.1039 6.74
235.111 C17H15O+ 3 235.1117 -3.07
236.116 C5H26Cl2O5+ 3 236.1152 3.55
237.1256 C11H22ClO3+ 3 237.1252 1.64
238.133 C11H23ClO3+ 3 238.133 0.06
239.1408 C11H24ClO3+ 3 239.1408 -0.4
241.1604 C17H21O+ 3 241.1587 7
247.0866 C9H21Cl2O3+ 2 247.0862 1.63
247.1123 C18H15O+ 4 247.1117 2.15
248.1188 C18H16O+ 3 248.1196 -3.12
249.1261 C12H22ClO3+ 3 249.1252 3.6
250.1285 C6H28Cl2O5+ 3 250.1308 -9.27
257.0717 C16H14ClO+ 2 257.0728 -4.19
259.0871 C10H21Cl2O3+ 2 259.0862 3.19
260.1192 C19H16O+ 4 260.1196 -1.57
261.1266 C19H17O+ 3 261.1274 -2.88
262.134 C13H23ClO3+ 3 262.133 3.61
263.1428 C13H24ClO3+ 4 263.1408 7.57
264.1454 C12[13]CH24ClO3+ 1 264.1448 2.5
265.1547 C7H31Cl2O5+ 4 265.1543 1.45
271.0873 C11H21Cl2O3+ 2 271.0862 3.93
271.105 C8H25Cl2O5+ 3 271.1074 -8.84
273.1256 C14H22ClO3+ 3 273.1252 1.46
273.1664 C21H21+ 3 273.1638 9.51
274.1341 C14H23ClO3+ 3 274.133 3.87
275.1415 C14H24ClO3+ 3 275.1408 2.46
276.1496 C14H25ClO3+ 3 276.1487 3.3
277.1202 C13H22ClO4+ 3 277.1201 0.42
277.1583 C20H21O+ 4 277.1587 -1.34
278.1662 C20H22O+ 3 278.1665 -1
279.1733 C20H23O+ 3 279.1743 -3.75
280.1779 C19[13]CH23O+ 1 280.1782 -1.15
281.1516 C13H26ClO4+ 3 281.1514 0.58
283.0934 C11H20ClO6+ 3 283.0943 -3.26
287.1434 C21H19O+ 4 287.143 1.4
288.1504 C21H20O+ 4 288.1509 -1.46
289.1538 C20[13]CH20O+ 1 289.1548 -3.24
291.1729 C21H23O+ 2 291.1743 -4.85
292.1777 C20[13]CH23O+ 1 292.1782 -2.01
297.1848 C20H25O2+ 2 297.1849 -0.33
299.1194 C19H20ClO+ 3 299.1197 -1.11
301.1581 C22H21O+ 4 301.1587 -1.81
302.1631 C21[13]CH21O+ 1 302.1626 1.65
303.1744 C22H23O+ 3 303.1743 0.15
306.1597 C15H27ClO4+ 2 306.1592 1.58
307.1638 C15H28ClO4+ 3 307.1671 -10.5
309.1052 C20H18ClO+ 4 309.1041 3.73
313.0996 C19H18ClO2+ 4 313.099 2.12
313.1319 C14H27Cl2O3+ 2 313.1332 -4.21
314.1439 C20H23ClO+ 4 314.1432 2.32
315.146 C14H29Cl2O3+ 2 315.1488 -9.01
319.1698 C22H23O2+ 2 319.1693 1.57
320.1751 C21[13]CH23O2+ 1 320.1732 6.01
327.1502 C21H24ClO+ 3 327.151 -2.58
337.1369 C22H22ClO+ 4 337.1354 4.44
338.1406 C21[13]CH22ClO+ 1 338.1393 3.9
339.1308 C22H22[37]ClO+ 1 339.133 -6.41
355.1461 C22H24ClO2+ 3 355.1459 0.6
356.1495 C21[13]CH24ClO2+ 1 356.1498 -0.98
357.1447 C22H24[37]ClO2+ 1 357.1435 3.4
358.1471 C19H28Cl2O2+ 4 358.1461 2.8
373.1598 C22H26ClO3+ 3 373.1565 8.75
373.1772 C19H30ClO5+ 4 373.1776 -1.05
391.1218 C22H25Cl2O2+ 3 391.1226 -2.13
392.129 C21[13]CH25Cl2O2+ 1 392.1265 6.31
393.1226 C22H25Cl[37]ClO2+ 1 393.1202 5.98
503.138 C27H29Cl2O5+ 1 503.1387 -1.25
505.1352 C27H29Cl[37]ClO5+ 1 505.1363 -2.08
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
95.0131 484 52
119.0848 436 47
121.0638 1316 143
121.1008 368 39
133.0414 612 66
133.0992 396 43
135.0385 324 35
135.0796 3480 378
136.0822 376 40
145.0635 508 55
147.0792 4272 464
148.0829 364 39
159.079 892 96
161.0943 992 107
167.0591 332 36
169.0629 472 51
171.056 1380 149
171.0788 2816 306
171.1147 384 41
172.086 500 54
173.0532 328 35
173.095 2360 256
183.0558 832 90
185.07 972 105
185.0956 2120 230
187.0743 812 88
187.1125 392 42
191.0599 628 68
195.0566 320 34
197.0735 376 40
197.0945 1104 119
198.1055 332 36
199.0735 316 34
199.1107 316 34
207.0535 316 34
207.0936 300 32
209.0957 748 81
211.113 780 84
221.0967 620 67
222.1034 340 36
223.1105 1788 194
224.1165 920 99
225.1267 508 55
233.0933 400 43
234.1055 476 51
235.111 1136 123
236.116 412 44
237.1256 1028 111
238.133 400 43
239.1408 800 86
241.1604 308 33
247.0866 372 40
247.1123 360 39
248.1188 1084 117
249.1261 748 81
250.1285 348 37
257.0717 408 44
259.0871 328 35
260.1192 488 53
261.1266 724 78
262.134 616 66
263.1428 9192 999
264.1454 1852 201
265.1547 588 63
271.0873 384 41
271.105 380 41
273.1256 624 67
273.1664 428 46
274.1341 404 43
275.1415 1252 136
276.1496 568 61
277.1202 368 39
277.1583 3376 366
278.1662 6732 731
279.1733 6840 743
280.1779 1300 141
281.1516 720 78
283.0934 316 34
287.1434 340 36
288.1504 1364 148
289.1538 428 46
291.1729 1128 122
292.1777 360 39
297.1848 348 37
299.1194 500 54
301.1581 3228 350
302.1631 896 97
303.1744 356 38
306.1597 1304 141
307.1638 792 86
309.1052 300 32
313.0996 312 33
313.1319 576 62
314.1439 652 70
315.146 588 63
319.1698 2236 243
320.1751 660 71
327.1502 792 86
337.1369 2352 255
338.1406 560 60
339.1308 548 59
355.1461 5224 567
356.1495 1240 134
357.1447 1620 176
358.1471 460 49
373.1598 496 53
373.1772 460 49
391.1218 1160 126
392.129 468 50
393.1226 948 103
503.138 1200 130
505.1352 736 79
//
