ACCESSION: MSBNK-Athens_Univ-AU282302
RECORD_TITLE: Flumethasone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.289 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$FOCUSED_ION: BASE_PEAK 303.1953
MS$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: splash10-0udr-0293000000-f29180daab268142e57b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 3 119.0855 0.43
121.064 C8H9O+ 2 121.0648 -6.56
122.0685 C7[13]CH9O+ 1 122.0687 -1.54
123.0794 C8H11O+ 2 123.0804 -8.3
125.0588 C7H9O2+ 2 125.0597 -7.37
133.0634 C9H9O+ 2 133.0648 -10.27
135.0796 C9H11O+ 3 135.0804 -5.99
136.0855 C8[13]CH11O+ 1 136.0843 8.46
137.06 C8H9O2+ 3 137.0597 2.45
137.0954 C9H13O+ 3 137.0961 -4.78
139.0549 C8H8FO+ 3 139.0554 -3.7
139.0731 C8H11O2+ 2 139.0754 -15.87
139.0909 C9H12F+ 2 139.0918 -6.16
141.0899 C8H13O2+ 3 141.091 -7.58
145.0645 C10H9O+ 3 145.0648 -1.84
147.08 C10H11O+ 3 147.0804 -2.7
148.0811 C9[13]CH11O+ 1 148.0843 -21.61
149.0947 C10H13O+ 3 149.0961 -9.44
151.0745 C9H11O2+ 3 151.0754 -5.83
153.0891 C9H13O2+ 2 153.091 -12.51
159.079 C11H11O+ 3 159.0804 -8.95
161.0941 C11H13O+ 2 161.0961 -12.21
163.0736 C10H11O2+ 3 163.0754 -10.64
163.0905 C11H12F+ 2 163.0918 -7.77
165.0701 C13H9+ 3 165.0699 1.28
165.0918 C7H14FO3+ 3 165.0921 -2.38
167.1055 C10H15O2+ 3 167.1067 -6.91
169.0646 C12H9O+ 3 169.0648 -0.9
171.079 C12H11O+ 3 171.0804 -8.65
172.0831 C11[13]CH11O+ 1 172.0843 -7.4
173.0953 C12H13O+ 3 173.0961 -4.52
175.0739 C11H11O2+ 3 175.0754 -8.32
177.0883 C11H13O2+ 2 177.091 -15.48
179.0863 C11H12FO+ 3 179.0867 -2.14
181.1012 C14H13+ 3 181.1012 0.25
183.0806 C13H11O+ 3 183.0804 0.81
185.0581 C12H9O2+ 3 185.0597 -8.92
185.0951 C13H13O+ 3 185.0961 -5.46
187.0738 C12H11O2+ 3 187.0754 -8.14
187.1099 C13H15O+ 3 187.1117 -9.64
188.0816 C11[13]CH11O2+ 1 188.0793 12.47
189.0721 C9H11F2O2+ 4 189.0722 -0.58
189.0897 C12H13O2+ 3 189.091 -6.99
189.1052 C13H14F+ 2 189.1074 -11.9
191.0853 C15H11+ 3 191.0855 -1.11
193.0851 C11H13O3+ 4 193.0859 -4.28
193.1018 C12H14FO+ 3 193.1023 -2.74
195.0978 C12H13F2+ 2 195.098 -0.83
197.0944 C14H13O+ 3 197.0961 -8.38
199.0891 C14H12F+ 2 199.0918 -13.52
199.1102 C14H15O+ 3 199.1117 -7.74
201.0896 C13H13O2+ 3 201.091 -7.12
203.0836 C16H11+ 3 203.0855 -9.4
205.0646 C15H9O+ 3 205.0648 -0.86
205.1007 C16H13+ 3 205.1012 -2.49
207.1156 C16H15+ 3 207.1168 -5.83
209.0953 C15H13O+ 3 209.0961 -3.59
210.1017 C14[13]CH13O+ 1 210.1 8.17
211.0909 C15H12F+ 2 211.0918 -4.15
211.1106 C15H15O+ 3 211.1117 -5.58
212.1144 C14[13]CH15O+ 1 212.1156 -6.06
213.0897 C14H13O2+ 3 213.091 -6.07
213.1041 C15H14F+ 2 213.1074 -15.63
213.1275 C15H17O+ 3 213.1274 0.35
214.095 C14H14O2+ 2 214.0988 -17.78
219.099 C14H13F2+ 4 219.098 4.64
219.1166 C17H15+ 3 219.1168 -1.16
221.0975 C13H14FO2+ 3 221.0972 1.35
222.1026 C16H14O+ 3 222.1039 -6.03
223.1105 C16H15O+ 3 223.1117 -5.7
224.1144 C16H16O+ 1 224.1196 -22.9
225.0885 C15H13O2+ 3 225.091 -11.33
225.127 C16H17O+ 3 225.1274 -1.84
226.1313 C16H18O+ 2 226.1352 -17.42
227.1051 C15H15O2+ 3 227.1067 -6.72
227.1233 C16H16F+ 4 227.1231 1.07
227.1422 C16H19O+ 3 227.143 -3.91
233.0921 C17H13O+ 2 233.0961 -16.91
235.1114 C17H15O+ 3 235.1117 -1.52
236.1147 C16[13]CH15O+ 1 236.1156 -3.87
237.0913 C16H13O2+ 3 237.091 1.27
237.1267 C17H17O+ 3 237.1274 -2.84
238.13 C16[13]CH17O+ 1 238.1313 -5.23
239.1087 C16H15O2+ 3 239.1067 8.57
239.142 C17H19O+ 3 239.143 -4.36
240.1146 C15[13]CH15O2+ 1 240.1106 16.84
241.121 C16H17O2+ 3 241.1223 -5.33
245.1323 C19H17+ 4 245.1325 -0.56
247.1106 C18H15O+ 3 247.1117 -4.48
247.1463 C19H19+ 3 247.1481 -7.42
248.1182 C18H16O+ 3 248.1196 -5.56
249.1247 C18H17O+ 3 249.1274 -10.97
251.1066 C17H15O2+ 3 251.1067 -0.29
251.1432 C18H19O+ 3 251.143 0.59
252.1452 C18H20O+ 1 252.1509 -22.45
253.1216 C17H17O2+ 3 253.1223 -2.78
254.1254 C16[13]CH17O2+ 1 254.1262 -3.33
255.124 C13H19O5+ 3 255.1227 5.01
256.1195 C20H16+ 2 256.1247 -20.11
256.1411 C17H20O2+ 2 256.1458 -18.39
257.1326 C20H17+ 4 257.1325 0.66
259.111 C19H15O+ 3 259.1117 -2.97
260.1196 C19H16O+ 3 260.1196 0.14
261.1263 C19H17O+ 3 261.1274 -4.17
262.1323 C19H18O+ 3 262.1352 -10.99
263.1429 C19H19O+ 3 263.143 -0.53
265.1221 C18H17O2+ 3 265.1223 -0.93
265.1566 C19H21O+ 3 265.1587 -7.96
267.173 C19H23O+ 3 267.1743 -4.97
271.112 C20H15O+ 3 271.1117 0.81
271.1461 C21H19+ 3 271.1481 -7.52
273.1281 C17H18FO2+ 3 273.1285 -1.67
274.1328 C16[13]CH18FO2+ 1 274.1324 1.24
275.1051 C19H15O2+ 3 275.1067 -5.75
275.1426 C20H19O+ 3 275.143 -1.45
276.1475 C20H20O+ 3 276.1509 -12.29
277.122 C19H17O2+ 3 277.1223 -1.28
277.1579 C20H21O+ 3 277.1587 -2.74
278.1284 C19H18O2+ 3 278.1301 -6.17
278.1616 C19[13]CH21O+ 1 278.1626 -3.64
279.1366 C16H20FO3+ 3 279.1391 -9
279.1727 C20H23O+ 3 279.1743 -5.88
280.1425 C15[13]CH20FO3+ 1 280.143 -1.66
280.1762 C19[13]CH23O+ 1 280.1782 -7.32
281.1532 C19H21O2+ 3 281.1536 -1.29
287.1422 C21H19O+ 3 287.143 -2.93
288.1436 C14H21FO5+ 1 288.1368 23.69
289.1582 C21H21O+ 3 289.1587 -1.59
290.1628 C20[13]CH21O+ 1 290.1626 0.85
291.1382 C20H19O2+ 3 291.138 0.78
291.1628 C14H24FO5+ 2 291.1602 8.93
292.1456 C20H20O2+ 3 292.1458 -0.45
293.1288 C20H18FO+ 2 293.1336 -16.5
293.1537 C20H21O2+ 3 293.1536 0.22
294.1564 C19[13]CH21O2+ 1 294.1575 -3.66
295.1688 C20H23O2+ 3 295.1693 -1.4
296.1709 C19[13]CH23O2+ 1 296.1732 -7.57
297.1657 C17H23F2O2+ 3 297.1661 -1.24
299.1418 C22H19O+ 3 299.143 -4.27
305.153 C21H21O2+ 3 305.1536 -1.98
306.1543 C20[13]CH21O2+ 1 306.1575 -10.39
307.1691 C21H23O2+ 3 307.1693 -0.57
308.1724 C20[13]CH23O2+ 1 308.1732 -2.51
309.1446 C21H19F2+ 4 309.1449 -1.22
309.1637 C21H22FO+ 3 309.1649 -4.04
310.1503 C20[13]CH19F2+ 1 310.1488 4.63
311.1616 C21H21F2+ 4 311.1606 3.12
313.1606 C17H23F2O3+ 2 313.161 -1.14
313.1842 C14H27F2O5+ 3 313.1821 6.71
315.1734 C20H24FO2+ 2 315.1755 -6.77
317.1534 C22H21O2+ 3 317.1536 -0.8
318.1552 C21[13]CH21O2+ 1 318.1575 -7.21
319.1497 C22H20FO+ 3 319.1493 1.3
323.1636 C21H23O3+ 4 323.1642 -1.75
324.1671 C22H22F2+ 4 324.1684 -4.12
325.1804 C21H25O3+ 4 325.1798 1.71
326.1811 C22H24F2+ 3 326.1841 -8.98
327.1744 C21H24FO2+ 2 327.1755 -3.45
329.1718 C21H23F2O+ 3 329.1711 2.12
333.1647 C20H23F2O2+ 2 333.1661 -3.96
335.1639 C22H23O3+ 3 335.1642 -0.7
336.1666 C21[13]CH23O3+ 1 336.1681 -4.32
337.1616 C22H22FO2+ 2 337.1598 5.18
338.1584 C21[13]CH22FO2+ 1 338.1637 -15.65
343.1712 C18H25F2O4+ 2 343.1715 -1.03
345.1725 C20H25O5+ 2 345.1697 8.15
347.1826 C21H25F2O2+ 2 347.1817 2.51
351.1754 C20H25F2O3+ 1 351.1766 -3.57
353.1748 C22H25O4+ 2 353.1747 0.07
354.1766 C21[13]CH25O4+ 1 354.1786 -5.74
355.1688 C22H24FO3+ 2 355.1704 -4.52
356.1725 C21[13]CH24FO3+ 1 356.1743 -5.04
357.1591 C22H23F2O2+ 2 357.1661 -19.51
357.1712 C22H23F2O2+ 2 357.1661 14.39
361.1849 C18H27F2O5+ 2 361.1821 7.82
363.1752 C21H25F2O3+ 1 363.1766 -4.06
371.1841 C22H27O5+ 1 371.1853 -3.2
372.1885 C21[13]CH27O5+ 1 372.1892 -2
373.1804 C19H27F2O5+ 2 373.1821 -4.48
374.1859 C18[13]CH27F2O5+ 1 374.186 -0.21
375.1721 C22H25F2O3+ 1 375.1766 -12.05
391.1926 C22H28FO5+ 1 391.1915 2.69
392.1923 C21[13]CH28FO5+ 1 392.1954 -7.97
393.1867 C22H27F2O4+ 1 393.1872 -1.25
394.1876 C21[13]CH27F2O4+ 1 394.1911 -8.87
411.1973 C22H29F2O5+ 1 411.1978 -1.16
412.2016 C21[13]CH29F2O5+ 1 412.2017 -0.13
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
119.0856 500 15
121.064 4608 147
122.0685 532 17
123.0794 344 11
125.0588 1052 33
133.0634 768 24
135.0796 3696 118
136.0855 384 12
137.06 448 14
137.0954 520 16
139.0549 836 26
139.0731 396 12
139.0909 752 24
141.0899 316 10
145.0645 996 31
147.08 2440 78
148.0811 368 11
149.0947 1272 40
151.0745 632 20
153.0891 1956 62
159.079 1700 54
161.0941 2352 75
163.0736 312 9
163.0905 304 9
165.0701 512 16
165.0918 600 19
167.1055 764 24
169.0646 696 22
171.079 2384 76
172.0831 348 11
173.0953 1240 39
175.0739 784 25
177.0883 744 23
179.0863 904 28
181.1012 596 19
183.0806 932 29
185.0581 1048 33
185.0951 1320 42
187.0738 1452 46
187.1099 552 17
188.0816 312 9
189.0721 676 21
189.0897 588 18
189.1052 312 9
191.0853 440 14
193.0851 596 19
193.1018 432 13
195.0978 596 19
197.0944 860 27
199.0891 308 9
199.1102 664 21
201.0896 616 19
203.0836 388 12
205.0646 312 9
205.1007 324 10
207.1156 440 14
209.0953 1780 56
210.1017 412 13
211.0909 364 11
211.1106 1880 60
212.1144 324 10
213.0897 1072 34
213.1041 408 13
213.1275 616 19
214.095 568 18
219.099 348 11
219.1166 348 11
221.0975 948 30
222.1026 728 23
223.1105 1936 61
224.1144 640 20
225.0885 376 12
225.127 1568 50
226.1313 580 18
227.1051 452 14
227.1233 492 15
227.1422 556 17
233.0921 424 13
235.1114 8664 277
236.1147 2452 78
237.0913 436 13
237.1267 8012 256
238.13 1712 54
239.1087 1040 33
239.142 768 24
240.1146 336 10
241.121 664 21
245.1323 300 9
247.1106 768 24
247.1463 304 9
248.1182 312 9
249.1247 1024 32
251.1066 692 22
251.1432 2076 66
252.1452 728 23
253.1216 31224 999
254.1254 6520 208
255.124 1132 36
256.1195 392 12
256.1411 364 11
257.1326 1044 33
259.111 612 19
260.1196 464 14
261.1263 2004 64
262.1323 844 27
263.1429 944 30
265.1221 1136 36
265.1566 1080 34
267.173 564 18
271.112 312 9
271.1461 376 12
273.1281 6972 223
274.1328 1748 55
275.1051 408 13
275.1426 5164 165
276.1475 2104 67
277.122 1140 36
277.1579 11292 361
278.1284 372 11
278.1616 2516 80
279.1366 2960 94
279.1727 976 31
280.1425 460 14
280.1762 332 10
281.1532 452 14
287.1422 1508 48
288.1436 544 17
289.1582 3760 120
290.1628 1036 33
291.1382 684 21
291.1628 336 10
292.1456 528 16
293.1288 584 18
293.1537 4192 134
294.1564 1416 45
295.1688 5144 164
296.1709 1328 42
297.1657 1604 51
299.1418 1000 31
305.153 2136 68
306.1543 488 15
307.1691 3504 112
308.1724 1124 35
309.1446 1164 37
309.1637 1112 35
310.1503 308 9
311.1616 668 21
313.1606 1140 36
313.1842 316 10
315.1734 1188 38
317.1534 4172 133
318.1552 1184 37
319.1497 388 12
323.1636 1404 44
324.1671 520 16
325.1804 1392 44
326.1811 576 18
327.1744 1024 32
329.1718 364 11
333.1647 664 21
335.1639 7804 249
336.1666 2360 75
337.1616 1108 35
338.1584 328 10
343.1712 936 29
345.1725 360 11
347.1826 392 12
351.1754 452 14
353.1748 4552 145
354.1766 1564 50
355.1688 2344 74
356.1725 700 22
357.1591 320 10
357.1712 324 10
361.1849 516 16
363.1752 352 11
371.1841 5536 177
372.1885 1348 43
373.1804 4184 133
374.1859 1112 35
375.1721 952 30
391.1926 2504 80
392.1923 624 19
393.1867 1672 53
394.1876 560 17
411.1973 1408 45
412.2016 468 14
//