ACCESSION: MSBNK-Athens_Univ-AU203207
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2032
CH$NAME: Betamethasone 21-Acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
CH$LINK: CAS
987-24-6
CH$LINK: CHEBI
31275
CH$LINK: PUBCHEM
CID:443967
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-QZIXMDIESA-N
CH$LINK: CHEMSPIDER
392014
CH$LINK: COMPTOX
DTXSID8022668
AC$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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.516 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 134.0722
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014r-0026900000-dc6aede5a9488de3c6cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.1011 C10H13+ 2 133.1012 -0.5
135.0807 C9H11O+ 2 135.0804 2.23
137.0986 C6H14FO2+ 3 137.0972 9.7
147.0811 C7H12FO2+ 2 147.0816 -3.07
149.0978 C7H14FO2+ 2 149.0972 4.07
153.0907 C9H13O2+ 2 153.091 -2.24
159.0805 C11H11O+ 2 159.0804 0.1
161.0962 C11H13O+ 2 161.0961 0.39
171.0808 C12H11O+ 2 171.0804 2.32
173.0978 C9H14FO2+ 3 173.0972 3.48
177.091 C11H13O2+ 2 177.091 -0.18
185.0964 C13H13O+ 2 185.0961 1.57
187.0755 C12H11O2+ 2 187.0754 0.91
195.1021 C11H15O3+ 2 195.1016 2.91
197.0958 C14H13O+ 2 197.0961 -1.43
209.1187 C9H18FO4+ 2 209.1184 1.38
211.0978 C8H16FO5+ 2 211.0976 1.01
211.1124 C12H16FO2+ 3 211.1129 -2.18
215.1093 C11H16FO3+ 2 215.1078 6.84
222.1482 C7H23FO6+ 2 222.1473 4.18
225.1288 C13H18FO2+ 3 225.1285 1.07
227.1434 C16H19O+ 3 227.143 1.65
235.112 C17H15O+ 3 235.1117 0.92
236.164 C8H25FO6+ 2 236.163 4.58
237.129 C14H18FO2+ 3 237.1285 1.85
239.1103 C13H16FO3+ 2 239.1078 10.56
239.1463 C14H20FO2+ 3 239.1442 8.91
251.1438 C15H20FO2+ 3 251.1442 -1.49
253.1252 C14H18FO3+ 2 253.1234 6.78
253.16 C15H22FO2+ 3 253.1598 0.47
255.1384 C17H19O2+ 2 255.138 1.83
261.1299 C16H18FO2+ 3 261.1285 5.3
263.1435 C19H19O+ 3 263.143 1.78
267.1423 C15H20FO3+ 2 267.1391 11.9
267.1739 C19H23O+ 3 267.1743 -1.73
269.1905 C19H25O+ 3 269.19 1.94
275.1453 C17H20FO2+ 3 275.1442 3.92
277.1622 C13H25O6+ 3 277.1646 -8.53
278.1653 C20H22O+ 2 278.1665 -4.5
279.1766 C17H24FO2+ 3 279.1755 3.93
280.1806 C16[13]CH24FO2+ 1 280.1794 4.18
281.1895 C20H25O+ 3 281.19 -1.84
289.1634 C14H25O6+ 3 289.1646 -3.97
291.1767 C18H24FO2+ 3 291.1755 4.31
292.1804 C17[13]CH24FO2+ 1 292.1794 3.34
293.1553 C17H22FO3+ 2 293.1547 1.98
293.1809 C14H26FO5+ 2 293.1759 17.02
295.1733 C17H24FO3+ 2 295.1704 9.68
297.1866 C17H26FO3+ 2 297.186 1.73
298.1902 C20H26O2+ 2 298.1927 -8.51
301.1612 C19H22FO2+ 3 301.1598 4.58
302.1627 C18[13]CH22FO2+ 1 302.1637 -3.36
307.1733 C18H24FO3+ 2 307.1704 9.46
309.1871 C18H26FO3+ 2 309.186 3.24
310.1913 C21H26O2+ 2 310.1927 -4.48
311.1902 C20[13]CH26O2+ 1 311.1966 -20.6
319.1721 C19H24FO3+ 2 319.1704 5.42
320.1763 C22H24O2+ 2 320.1771 -2.32
321.1763 C21[13]CH24O2+ 1 321.181 -14.44
325.1829 C18H26FO4+ 2 325.181 5.96
327.1991 C18H28FO4+ 2 327.1966 7.52
337.1823 C19H26FO4+ 2 337.181 4.03
338.1866 C22H26O3+ 2 338.1876 -3.06
339.1836 C21[13]CH26O3+ 1 339.1915 -23.51
351.1993 C20H28FO4+ 2 351.1966 7.71
353.1776 C19H26FO5+ 2 353.1759 4.83
355.1936 C19H28FO5+ 2 355.1915 5.72
356.1968 C22H28O4+ 2 356.1982 -3.84
357.1948 C21[13]CH28O4+ 1 357.2021 -20.61
361.1817 C21H26FO4+ 2 361.181 1.99
369.2107 C20H30FO5+ 2 369.2072 9.6
373.206 C19H30FO6+ 2 373.2021 10.52
374.2074 C22H30O5+ 2 374.2088 -3.62
379.1934 C21H28FO5+ 2 379.1915 4.81
380.1991 C20[13]CH28FO5+ 1 380.1954 9.71
397.2047 C21H30FO6+ 2 397.2021 6.6
398.2074 C24H30O5+ 2 398.2088 -3.51
399.2091 C23[13]CH30O5+ 1 399.2127 -9.07
400.209 C24H29FO4+ 1 400.2044 11.47
415.2156 C24H31O6+ 1 415.2115 9.84
416.2184 C24H32O6+ 1 416.2193 -2.15
417.2206 C23[13]CH32O6+ 1 417.2232 -6.26
418.225 C22[13]C2H32O6+ 1 418.2266 -3.86
434.2169 C24H31FO6+ 1 434.2099 16.16
435.2218 C24H32FO6+ 1 435.2177 9.22
436.2249 C23[13]CH32FO6+ 1 436.2216 7.53
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
133.1011 456 5
135.0807 780 9
137.0986 640 7
147.0811 1984 24
149.0978 596 7
153.0907 460 5
159.0805 492 5
161.0962 912 11
171.0808 928 11
173.0978 1408 17
177.091 1108 13
185.0964 1796 21
187.0755 636 7
195.1021 1224 14
197.0958 640 7
209.1187 796 9
211.0978 1136 13
211.1124 804 9
215.1093 460 5
222.1482 624 7
225.1288 492 5
227.1434 972 11
235.112 468 5
236.164 876 10
237.129 3152 38
239.1103 476 5
239.1463 452 5
251.1438 636 7
253.1252 520 6
253.16 552 6
255.1384 660 8
261.1299 588 7
263.1435 888 10
267.1423 612 7
267.1739 756 9
269.1905 728 8
275.1453 1264 15
277.1622 1924 23
278.1653 672 8
279.1766 9988 121
280.1806 2028 24
281.1895 1296 15
289.1634 712 8
291.1767 5032 61
292.1804 1280 15
293.1553 436 5
293.1809 420 5
295.1733 1016 12
297.1866 2084 25
298.1902 552 6
301.1612 3088 37
302.1627 448 5
307.1733 720 8
309.1871 12380 150
310.1913 2876 34
311.1902 496 6
319.1721 12172 147
320.1763 2932 35
321.1763 432 5
325.1829 556 6
327.1991 2660 32
337.1823 15648 190
338.1866 4444 54
339.1836 816 9
351.1993 824 10
353.1776 2440 29
355.1936 14868 180
356.1968 3296 40
357.1948 964 11
361.1817 480 5
369.2107 676 8
373.206 1344 16
374.2074 480 5
379.1934 6244 75
380.1991 1608 19
397.2047 39628 481
398.2074 12808 155
399.2091 3032 36
400.209 516 6
415.2156 82184 999
416.2184 24400 296
417.2206 4368 53
418.225 432 5
434.2169 440 5
435.2218 69952 850
436.2249 19356 235
//
