ACCESSION: MSBNK-Athens_Univ-AU203204
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 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: KEGG
D01402
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.1 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$FOCUSED_ION: BASE_PEAK 404.2062
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-007a-0980000000-dbf8d1d2e88142c2b353
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0853 C9H11+ 2 119.0855 -1.98
121.0643 C8H9O+ 2 121.0648 -4
123.0809 C8H11O+ 2 123.0804 3.82
125.0965 C8H13O+ 2 125.0961 2.9
128.0605 C10H8+ 1 128.0621 -12.45
129.0676 C10H9+ 1 129.0699 -17.99
131.0854 C10H11+ 2 131.0855 -0.71
133.0642 C9H9O+ 2 133.0648 -4.14
133.1008 C10H13+ 2 133.1012 -3.04
135.0796 C9H11O+ 2 135.0804 -6.14
141.0686 C11H9+ 2 141.0699 -9.4
143.0849 C11H11+ 2 143.0855 -4.08
145.0628 C10H9O+ 1 145.0648 -13.79
145.099 C11H13+ 1 145.1012 -14.89
147.0791 C10H11O+ 2 147.0804 -8.93
148.0833 C5H12N2O3+ 1 148.0842 -6.13
149.0957 C10H13O+ 2 149.0961 -2.68
153.0902 C9H13O2+ 2 153.091 -5.32
157.1005 C12H13+ 2 157.1012 -4.16
158.0697 C11H10O+ 1 158.0726 -18.23
159.0793 C11H11O+ 2 159.0804 -7.17
161.0945 C11H13O+ 2 161.0961 -10.12
163.072 C2H12FN2O5+ 2 163.0725 -2.62
167.104 C10H15O2+ 1 167.1067 -15.64
169.0631 C12H9O+ 2 169.0648 -9.92
171.0791 C12H11O+ 2 171.0804 -7.61
172.0822 C4H14NO6+ 3 172.0816 3.62
173.0953 C12H13O+ 2 173.0961 -4.52
174.0997 C7H14N2O3+ 2 174.0999 -1.22
183.1148 C14H15+ 2 183.1168 -11.22
185.0942 C13H13O+ 2 185.0961 -10.06
186.0972 C5H16NO6+ 2 186.0972 0.03
187.0749 C12H11O2+ 2 187.0754 -2.59
187.1094 C13H15O+ 2 187.1117 -12.27
193.0992 C15H13+ 2 193.1012 -10
196.0871 C14H12O+ 2 196.0883 -6.03
197.0946 C14H13O+ 2 197.0961 -7.44
198.0998 C9H14N2O3+ 3 198.0999 -0.5
199.1094 C14H15O+ 2 199.1117 -11.8
201.1267 C14H17O+ 2 201.1274 -3.55
204.0937 C16H12+ 2 204.0934 1.83
205.1001 C16H13+ 2 205.1012 -5.34
208.0873 C15H12O+ 2 208.0883 -4.73
209.0954 C15H13O+ 2 209.0961 -3.55
209.1316 C16H17+ 2 209.1325 -4.09
210.104 C15H14O+ 2 210.1039 0.6
211.1104 C15H15O+ 2 211.1117 -6.53
212.1169 C15H16O+ 2 212.1196 -12.53
213.1253 C15H17O+ 2 213.1274 -9.77
215.1059 C14H15O2+ 2 215.1067 -3.57
220.1197 C12H16N2O2+ 3 220.1206 -4.11
221.0949 C16H13O+ 2 221.0961 -5.38
222.1018 C16H14O+ 2 222.1039 -9.45
223.1087 C16H15O+ 2 223.1117 -13.83
224.1161 C16H16O+ 1 224.1196 -15.49
225.1275 C16H17O+ 2 225.1274 0.45
226.1288 C8H20NO6+ 3 226.1285 1.19
227.1412 C16H19O+ 2 227.143 -8.13
235.1103 C17H15O+ 2 235.1117 -6.31
236.114 C9H18NO6+ 3 236.1129 4.73
237.1258 C17H17O+ 2 237.1274 -6.79
238.1294 C9H20NO6+ 3 238.1285 3.86
239.1031 C16H15O2+ 2 239.1067 -14.74
239.1429 C17H19O+ 2 239.143 -0.5
240.1438 C9H22NO6+ 4 240.1442 -1.54
248.118 C18H16O+ 2 248.1196 -6.28
249.1257 C18H17O+ 2 249.1274 -6.65
250.1313 C18H18O+ 1 250.1352 -15.78
251.1428 C18H19O+ 2 251.143 -0.79
252.1474 C18H20O+ 2 252.1509 -13.87
253.1642 C11H25O6+ 2 253.1646 -1.63
255.1352 C17H19O2+ 2 255.138 -10.61
261.1269 C19H17O+ 2 261.1274 -2.06
262.1347 C19H18O+ 2 262.1352 -1.93
263.1413 C19H19O+ 2 263.143 -6.77
264.1472 C19H20O+ 2 264.1509 -13.83
265.1568 C19H21O+ 2 265.1587 -7.27
275.1417 C20H19O+ 2 275.143 -4.78
276.1524 C17H21FO2+ 3 276.152 1.37
277.1587 C20H21O+ 2 277.1587 0.18
278.166 C20H22O+ 2 278.1665 -1.76
279.1716 C20H23O+ 2 279.1743 -9.72
280.1803 C20H24O+ 2 280.1822 -6.69
286.1347 C21H18O+ 2 286.1352 -1.9
291.1747 C21H23O+ 3 291.1743 1.17
292.1797 C21H24O+ 2 292.1822 -8.42
301.1607 C19H22FO2+ 3 301.1598 3.01
319.1702 C19H24FO3+ 2 319.1704 -0.73
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
119.0853 704 130
121.0643 1412 262
123.0809 452 83
125.0965 340 63
128.0605 324 60
129.0676 344 63
131.0854 708 131
133.0642 512 95
133.1008 744 138
135.0796 1476 274
141.0686 376 69
143.0849 680 126
145.0628 688 127
145.099 380 70
147.0791 5380 999
148.0833 584 108
149.0957 828 153
153.0902 532 98
157.1005 344 63
158.0697 416 77
159.0793 1952 362
161.0945 1088 202
163.072 344 63
167.104 624 115
169.0631 428 79
171.0791 2756 511
172.0822 592 109
173.0953 2048 380
174.0997 368 68
183.1148 324 60
185.0942 1672 310
186.0972 360 66
187.0749 1056 196
187.1094 476 88
193.0992 680 126
196.0871 436 80
197.0946 964 179
198.0998 576 106
199.1094 428 79
201.1267 356 66
204.0937 300 55
205.1001 300 55
208.0873 300 55
209.0954 912 169
209.1316 380 70
210.104 448 83
211.1104 1632 303
212.1169 636 118
213.1253 1220 226
215.1059 464 86
220.1197 312 57
221.0949 668 124
222.1018 1080 200
223.1087 936 173
224.1161 592 109
225.1275 916 170
226.1288 332 61
227.1412 1004 186
235.1103 1132 210
236.114 492 91
237.1258 2476 459
238.1294 464 86
239.1031 304 56
239.1429 952 176
240.1438 300 55
248.118 500 92
249.1257 1020 189
250.1313 492 91
251.1428 376 69
252.1474 368 68
253.1642 556 103
255.1352 316 58
261.1269 508 94
262.1347 912 169
263.1413 1176 218
264.1472 552 102
265.1568 660 122
275.1417 596 110
276.1524 768 142
277.1587 1016 188
278.166 936 173
279.1716 1524 282
280.1803 308 57
286.1347 452 83
291.1747 1428 265
292.1797 508 94
301.1607 660 122
319.1702 724 134
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