ACCESSION: MSBNK-Athens_Univ-AU283401
RECORD_TITLE: Mometasone fuorate; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 10.641 min
AC$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$SPLASH: splash10-0fk9-0013090000-8317a9c4b8d32326db91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0409 C6H10ClO+ 2 133.0415 -3.91
135.0796 C9H11O+ 2 135.0804 -6.18
147.0792 C4H16ClO3+ 2 147.0782 6.14
171.0783 C6H16ClO3+ 3 171.0782 0.49
173.0942 C6H18ClO3+ 3 173.0939 1.9
185.0946 C7H18ClO3+ 3 185.0939 4.05
187.0497 C3H17Cl2O4+ 3 187.0498 -0.5
187.073 C6H16ClO4+ 3 187.0732 -0.7
237.1267 C17H17O+ 3 237.1274 -2.9
263.1418 C19H19O+ 3 263.143 -4.87
264.1469 C18[13]CH19O+ 1 264.1469 -0.03
275.144 C20H19O+ 4 275.143 3.45
277.1572 C20H21O+ 3 277.1587 -5.46
278.1669 C19[13]CH21O+ 1 278.1626 15.47
279.1739 C20H23O+ 3 279.1743 -1.49
280.1775 C19[13]CH23O+ 1 280.1782 -2.83
281.1535 C19H21O2+ 3 281.1536 -0.47
282.1569 C18[13]CH21O2+ 1 282.1575 -2.21
291.1759 C21H23O+ 3 291.1743 5.42
297.1865 C20H25O2+ 2 297.1849 5.44
299.1181 C13H25Cl2O3+ 2 299.1175 1.85
301.1595 C22H21O+ 4 301.1587 2.69
309.1842 C21H25O2+ 2 309.1849 -2.39
315.1429 C22H19O2+ 3 315.138 15.79
319.1691 C22H23O2+ 2 319.1693 -0.59
320.173 C21[13]CH23O2+ 1 320.1732 -0.53
327.1501 C21H24ClO+ 3 327.151 -2.78
337.1342 C22H22ClO+ 3 337.1354 -3.59
337.1778 C16H30ClO5+ 4 337.1776 0.58
338.1384 C21[13]CH22ClO+ 1 338.1393 -2.53
339.1314 C22H22[37]ClO+ 1 339.133 -4.49
345.1627 C15H31Cl2O4+ 4 345.1594 9.69
347.1569 C15H31Cl[37]ClO4+ 1 347.157 -0.21
355.1453 C22H24ClO2+ 3 355.1459 -1.85
356.1484 C21[13]CH24ClO2+ 1 356.1498 -3.96
357.1429 C22H24[37]ClO2+ 1 357.1435 -1.75
358.1447 C19H28Cl2O2+ 3 358.1461 -4
373.1551 C22H26ClO3+ 3 373.1565 -3.62
374.1584 C21[13]CH26ClO3+ 1 374.1604 -5.26
375.1537 C22H26[37]ClO3+ 1 375.1541 -1.02
376.1555 C19H30Cl2O3+ 3 376.1567 -3.04
391.1227 C22H25Cl2O2+ 3 391.1226 0.23
391.1882 C25H27O4+ 2 391.1904 -5.6
392.1263 C21[13]CH25Cl2O2+ 1 392.1265 -0.49
393.1186 C22H25Cl[37]ClO2+ 1 393.1202 -4.02
394.1211 C26H18O4+ 5 394.12 3
403.1935 C26H27O4+ 1 403.1904 7.79
409.13 C22H27Cl2O3+ 2 409.1332 -7.78
410.1469 C21[13]CH27Cl2O3+ 1 410.1371 23.93
411.1306 C22H27Cl[37]ClO3+ 1 411.1308 -0.54
427.1667 C25H28ClO4+ 2 427.1671 -0.76
467.1617 C27H28ClO5+ 1 467.162 -0.7
468.1658 C26[13]CH28ClO5+ 1 468.1659 -0.1
469.1533 C27H28[37]ClO5+ 1 469.1596 -13.43
485.1732 C27H30ClO6+ 1 485.1725 1.33
486.1763 C26[13]CH30ClO6+ 1 486.1764 -0.26
487.1708 C27H30[37]ClO6+ 1 487.1701 1.38
503.1384 C27H29Cl2O5+ 1 503.1387 -0.47
504.1415 C26[13]CH29Cl2O5+ 1 504.1426 -2.12
505.1352 C27H29Cl[37]ClO5+ 1 505.1363 -2.02
507.1348 C26H29Cl2O6+ 1 507.1336 2.35
521.1483 C27H31Cl2O6+ 1 521.1492 -1.73
522.1515 C26[13]CH31Cl2O6+ 1 522.1531 -3.05
523.1464 C27H31Cl[37]ClO6+ 1 523.1468 -0.73
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
133.0409 488 6
135.0796 1260 16
147.0792 3256 41
171.0783 1368 17
173.0942 1024 13
185.0946 1008 12
187.0497 532 6
187.073 1244 16
237.1267 724 9
263.1418 5408 69
264.1469 780 10
275.144 936 12
277.1572 2460 31
278.1669 780 10
279.1739 16768 216
280.1775 3108 40
281.1535 3000 38
282.1569 552 7
291.1759 916 11
297.1865 1104 14
299.1181 692 8
301.1595 1252 16
309.1842 828 10
315.1429 424 5
319.1691 5296 68
320.173 1164 14
327.1501 1376 17
337.1342 2876 37
337.1778 968 12
338.1384 920 11
339.1314 516 6
345.1627 1748 22
347.1569 460 5
355.1453 27956 360
356.1484 5508 70
357.1429 6360 81
358.1447 908 11
373.1551 19476 250
374.1584 4620 59
375.1537 5156 66
376.1555 856 11
391.1227 8696 112
391.1882 1144 14
392.1263 2060 26
393.1186 5352 68
394.1211 744 9
403.1935 408 5
409.13 1836 23
410.1469 520 6
411.1306 1132 14
427.1667 652 8
467.1617 1796 23
468.1658 760 9
469.1533 432 5
485.1732 13816 177
486.1763 4148 53
487.1708 3952 50
503.1384 77552 999
504.1415 22384 288
505.1352 46776 602
507.1348 1516 19
521.1483 65092 838
522.1515 23128 297
523.1464 43936 565
//
