ACCESSION: MSBNK-Athens_Univ-AU282301
RECORD_TITLE: Flumethasone; 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 2823
CH$NAME: Flumethasone
CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28F2O5
CH$EXACT_MASS: 410.1904804
CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS
2135-17-3
CH$LINK: CHEBI
34764
CH$LINK: KEGG
D04208
CH$LINK: PUBCHEM
CID:16490
CH$LINK: INCHIKEY
WXURHACBFYSXBI-GQKYHHCASA-N
CH$LINK: CHEMSPIDER
15632
CH$LINK: COMPTOX
DTXSID2045365
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 8.283 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$FOCUSED_ION: BASE_PEAK 303.1948
MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978
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: splash10-03di-0049700000-1c380ad9344a903dcc5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0649 C8H9O+ 3 121.0648 0.85
125.0598 C7H9O2+ 3 125.0597 0.74
135.0802 C9H11O+ 3 135.0804 -1.93
141.0892 C8H13O2+ 2 141.091 -12.92
147.0802 C10H11O+ 3 147.0804 -1.64
153.0898 C9H13O2+ 3 153.091 -7.99
159.082 C8H12FO2+ 3 159.0816 2.46
161.0946 C11H13O+ 3 161.0961 -8.98
163.0726 C10H11O2+ 2 163.0754 -16.79
165.0908 C10H13O2+ 3 165.091 -1.23
167.106 C10H15O2+ 3 167.1067 -3.94
171.0795 C12H11O+ 3 171.0804 -5.41
177.0886 C11H13O2+ 2 177.091 -13.69
185.0943 C13H13O+ 3 185.0961 -9.86
193.0849 C11H13O3+ 4 193.0859 -5.13
197.0948 C14H13O+ 3 197.0961 -6.45
209.0936 C15H13O+ 3 209.0961 -11.88
211.0926 C12H13F2O+ 4 211.0929 -1.42
211.111 C15H15O+ 3 211.1117 -3.57
213.0919 C11H14FO3+ 3 213.0921 -1.29
223.1098 C16H15O+ 3 223.1117 -8.83
235.1111 C17H15O+ 3 235.1117 -2.89
236.1151 C16[13]CH15O+ 1 236.1156 -2.44
237.1249 C17H17O+ 3 237.1274 -10.62
238.1316 C16[13]CH17O+ 1 238.1313 1.38
239.1043 C16H15O2+ 3 239.1067 -9.76
251.1054 C17H15O2+ 3 251.1067 -4.97
253.1212 C17H17O2+ 3 253.1223 -4.31
254.1255 C16[13]CH17O2+ 1 254.1262 -2.89
255.1242 C13H19O5+ 3 255.1227 5.84
255.1363 C17H19O2+ 3 255.138 -6.37
257.1337 C17H18FO+ 4 257.1336 0.19
261.1239 C19H17O+ 3 261.1274 -13.3
263.1456 C13H21F2O3+ 3 263.1453 0.91
273.1281 C17H18FO2+ 3 273.1285 -1.63
274.1327 C16[13]CH18FO2+ 1 274.1324 0.98
275.1419 C20H19O+ 3 275.143 -4.28
276.1466 C20H20O+ 3 276.1509 -15.47
277.1193 C19H17O2+ 3 277.1223 -11
277.1575 C20H21O+ 3 277.1587 -4.17
278.1631 C19[13]CH21O+ 1 278.1626 1.82
279.1366 C19H19O2+ 3 279.138 -4.68
279.1726 C20H23O+ 3 279.1743 -6.28
287.1441 C18H20FO2+ 3 287.1442 -0.34
289.157 C21H21O+ 3 289.1587 -5.99
291.1381 C20H19O2+ 3 291.138 0.46
293.1523 C20H21O2+ 3 293.1536 -4.35
294.1533 C19[13]CH21O2+ 1 294.1575 -14.46
295.1367 C13H21F2O5+ 4 295.1352 5.07
295.168 C17H24FO3+ 3 295.1704 -8.28
296.1747 C16[13]CH24FO3+ 1 296.1743 1.3
297.1627 C20H22FO+ 3 297.1649 -7.39
298.1654 C13H24F2O5+ 2 298.1586 22.71
299.1436 C22H19O+ 3 299.143 1.74
305.1518 C21H21O2+ 3 305.1536 -6.08
307.1697 C21H23O2+ 3 307.1693 1.52
308.1741 C20[13]CH23O2+ 1 308.1732 3.11
309.1457 C20H21O3+ 4 309.1485 -8.98
309.154 C14H23F2O5+ 3 309.1508 10.24
313.161 C17H23F2O3+ 2 313.161 0.16
315.1758 C20H24FO2+ 2 315.1755 0.87
317.1533 C22H21O2+ 3 317.1536 -1.04
318.1553 C21[13]CH21O2+ 1 318.1575 -6.8
323.164 C21H23O3+ 4 323.1642 -0.5
325.1794 C21H25O3+ 4 325.1798 -1.41
327.1757 C21H24FO2+ 2 327.1755 0.53
333.167 C20H23F2O2+ 2 333.1661 2.8
335.1644 C22H23O3+ 3 335.1642 0.68
336.1668 C21[13]CH23O3+ 1 336.1681 -3.83
337.1612 C19H23F2O3+ 2 337.161 0.75
343.1708 C21H24FO3+ 2 343.1704 1.26
345.1798 C21H26FO3+ 2 345.186 -18.19
345.1922 C18H27F2O4+ 2 345.1872 14.53
347.1811 C21H25F2O2+ 2 347.1817 -1.69
351.1723 C20H25F2O3+ 1 351.1766 -12.41
353.1752 C22H25O4+ 2 353.1747 1.19
354.1777 C21[13]CH25O4+ 1 354.1786 -2.52
355.169 C19H25F2O4+ 2 355.1715 -7.21
356.1756 C18[13]CH25F2O4+ 1 356.1754 0.51
357.1632 C22H23F2O2+ 2 357.1661 -8.05
361.18 C21H26FO4+ 2 361.181 -2.8
363.1743 C21H25F2O3+ 1 363.1766 -6.32
363.1838 C21H25F2O3+ 1 363.1766 19.85
365.1911 C21H27F2O3+ 1 365.1923 -3.23
371.1838 C22H27O5+ 1 371.1853 -4.09
372.1886 C21[13]CH27O5+ 1 372.1892 -1.75
373.1806 C22H26FO4+ 2 373.181 -0.89
374.1833 C21[13]CH26FO4+ 1 374.1849 -4.13
375.1744 C22H25F2O3+ 1 375.1766 -5.99
376.1743 C21[13]CH25F2O3+ 1 376.1805 -16.59
376.1899 C21[13]CH25F2O3+ 1 376.1805 24.94
381.1843 C21H27F2O4+ 1 381.1872 -7.55
391.1908 C22H28FO5+ 1 391.1915 -1.9
392.1946 C21[13]CH28FO5+ 1 392.1954 -2.11
393.1907 C22H27F2O4+ 1 393.1872 8.97
394.1924 C21[13]CH27F2O4+ 1 394.1911 3.34
411.1968 C22H29F2O5+ 1 411.1978 -2.23
412.201 C21[13]CH29F2O5+ 1 412.2017 -1.63
413.2027 C20[13]C2H29F2O5+ 1 413.205 -5.6
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
121.0649 580 10
125.0598 436 7
135.0802 660 11
141.0892 312 5
147.0802 708 12
153.0898 616 10
159.082 432 7
161.0946 432 7
163.0726 316 5
165.0908 336 5
167.106 344 6
171.0795 688 12
177.0886 348 6
185.0943 404 7
193.0849 372 6
197.0948 392 6
209.0936 500 8
211.0926 512 8
211.111 628 10
213.0919 480 8
223.1098 468 8
235.1111 3076 53
236.1151 668 11
237.1249 2700 47
238.1316 648 11
239.1043 504 8
251.1054 352 6
253.1212 10524 183
254.1255 2504 43
255.1242 484 8
255.1363 500 8
257.1337 344 6
261.1239 460 8
263.1456 312 5
273.1281 2724 47
274.1327 524 9
275.1419 2260 39
276.1466 912 15
277.1193 436 7
277.1575 2316 40
278.1631 764 13
279.1366 636 11
279.1726 596 10
287.1441 484 8
289.157 1408 24
291.1381 712 12
293.1523 1728 30
294.1533 420 7
295.1367 416 7
295.168 2508 43
296.1747 700 12
297.1627 896 15
298.1654 352 6
299.1436 424 7
305.1518 1004 17
307.1697 1704 29
308.1741 480 8
309.1457 500 8
309.154 512 8
313.161 392 6
315.1758 908 15
317.1533 2264 39
318.1553 660 11
323.164 992 17
325.1794 1216 21
327.1757 468 8
333.167 596 10
335.1644 5476 95
336.1668 1508 26
337.1612 616 10
343.1708 704 12
345.1798 300 5
345.1922 312 5
347.1811 512 8
351.1723 500 8
353.1752 5284 92
354.1777 1328 23
355.169 2364 41
356.1756 492 8
357.1632 436 7
361.18 748 13
363.1743 352 6
363.1838 304 5
365.1911 668 11
371.1838 11412 199
372.1886 2860 49
373.1806 4420 77
374.1833 1548 27
375.1744 1716 29
376.1743 368 6
376.1899 388 6
381.1843 360 6
391.1908 23592 411
392.1946 7888 137
393.1907 2740 47
394.1924 760 13
411.1968 57216 999
412.201 15584 272
413.2027 2160 37
//
