ACCESSION: MSBNK-Athens_Univ-AU203205
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 404.206
MS$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$SPLASH: splash10-022a-0960000000-29e5951f14e415959581
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0845 C9H11+ 2 119.0855 -8.84
121.0651 C8H9O+ 2 121.0648 2.89
121.0998 C9H13+ 1 121.1012 -11.03
128.0612 C10H8+ 2 128.0621 -6.47
129.0664 C5H9N2O2+ 2 129.0659 4.04
131.0847 C10H11+ 2 131.0855 -6.62
132.0562 C9H8O+ 2 132.057 -5.71
133.0635 C9H9O+ 2 133.0648 -9.75
133.1 C10H13+ 2 133.1012 -8.81
135.0791 C9H11O+ 2 135.0804 -10.17
141.0708 C8H10FO+ 2 141.071 -1.72
143.0841 C11H11+ 2 143.0855 -10.26
144.056 C10H8O+ 2 144.057 -6.96
145.064 C10H9O+ 2 145.0648 -5.27
145.1016 C11H13+ 2 145.1012 2.99
147.0795 C10H11O+ 2 147.0804 -6.71
148.0828 C5H12N2O3+ 1 148.0842 -9.54
149.0963 C10H13O+ 2 149.0961 1.29
155.0846 C12H11+ 2 155.0855 -5.87
157.1022 C9H14FO+ 2 157.1023 -0.54
158.0718 C11H10O+ 2 158.0726 -5.12
159.0792 C11H11O+ 2 159.0804 -7.84
160.0834 C6H12N2O3+ 2 160.0842 -5.18
161.0951 C11H13O+ 2 161.0961 -6.22
165.0685 C13H9+ 2 165.0699 -8.51
167.084 C13H11+ 2 167.0855 -9.29
169.063 C12H9O+ 2 169.0648 -10.72
170.0711 C12H10O+ 2 170.0726 -8.89
171.0799 C12H11O+ 2 171.0804 -3.21
172.0844 C7H12N2O3+ 3 172.0842 0.78
173.0952 C12H13O+ 2 173.0961 -5.13
178.0742 C14H10+ 1 178.0777 -19.57
179.0839 C14H11+ 2 179.0855 -9.03
181.0995 C14H13+ 2 181.1012 -9.51
182.0723 C13H10O+ 2 182.0726 -1.94
183.0779 C13H11O+ 2 183.0804 -13.64
185.0948 C13H13O+ 2 185.0961 -7.06
187.0743 C12H11O2+ 2 187.0754 -5.44
187.1107 C13H15O+ 2 187.1117 -5.65
193.1008 C15H13+ 2 193.1012 -2.07
194.1061 C15H14+ 1 194.109 -14.76
195.0797 C14H11O+ 2 195.0804 -4.03
195.1147 C15H15+ 2 195.1168 -10.73
196.0861 C14H12O+ 2 196.0883 -10.87
197.0955 C14H13O+ 2 197.0961 -3.16
198.1024 C14H14O+ 2 198.1039 -7.87
204.096 C13H13FO+ 3 204.0945 7.29
205.1008 C16H13+ 2 205.1012 -1.81
208.0869 C15H12O+ 2 208.0883 -6.75
209.095 C15H13O+ 2 209.0961 -4.99
209.1316 C16H17+ 2 209.1325 -4.24
210.1 C15H14O+ 1 210.1039 -18.45
211.1106 C15H15O+ 2 211.1117 -5.37
212.1184 C15H16O+ 2 212.1196 -5.66
215.1043 C14H15O2+ 2 215.1067 -10.95
219.1134 C17H15+ 1 219.1168 -15.51
221.096 C16H13O+ 2 221.0961 -0.51
222.104 C16H14O+ 2 222.1039 0.52
223.1111 C16H15O+ 2 223.1117 -3.05
224.1181 C16H16O+ 2 224.1196 -6.72
225.1241 C16H17O+ 2 225.1274 -14.5
227.1431 C16H19O+ 2 227.143 0.19
233.0954 C17H13O+ 2 233.0961 -2.98
234.1043 C17H14O+ 2 234.1039 1.5
235.113 C14H16FO2+ 3 235.1129 0.49
236.1185 C17H16O+ 2 236.1196 -4.37
237.1248 C17H17O+ 2 237.1274 -10.74
238.1344 C17H18O+ 2 238.1352 -3.43
239.1426 C17H19O+ 2 239.143 -1.82
244.1278 C16H17FO+ 4 244.1258 8.09
245.0968 C15H14FO2+ 2 245.0972 -1.74
246.1008 C18H14O+ 2 246.1039 -12.75
247.1099 C18H15O+ 2 247.1117 -7.56
248.1196 C18H16O+ 2 248.1196 0.24
249.1258 C18H17O+ 2 249.1274 -6.3
250.1436 C11H22O6+ 1 250.1411 9.96
261.1283 C16H18FO2+ 3 261.1285 -0.75
262.134 C19H18O+ 2 262.1352 -4.82
263.142 C19H19O+ 2 263.143 -4
276.1518 C17H21FO2+ 3 276.152 -0.78
277.1591 C20H21O+ 3 277.1587 1.57
278.1644 C20H22O+ 2 278.1665 -7.47
279.1741 C20H23O+ 2 279.1743 -0.75
286.1334 C21H18O+ 2 286.1352 -6.19
291.1683 C13H25NO6+ 4 291.1676 2.14
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
119.0845 680 172
121.0651 1376 348
121.0998 336 85
128.0612 596 151
129.0664 516 130
131.0847 536 135
132.0562 380 96
133.0635 484 122
133.1 448 113
135.0791 808 204
141.0708 376 95
143.0841 744 188
144.056 316 80
145.064 960 243
145.1016 416 105
147.0795 3940 999
148.0828 472 119
149.0963 548 138
155.0846 508 128
157.1022 444 112
158.0718 440 111
159.0792 2332 591
160.0834 448 113
161.0951 652 165
165.0685 432 109
167.084 340 86
169.063 504 127
170.0711 304 77
171.0799 1932 489
172.0844 388 98
173.0952 1708 433
178.0742 340 86
179.0839 476 120
181.0995 428 108
182.0723 336 85
183.0779 304 77
185.0948 1068 270
187.0743 380 96
187.1107 308 78
193.1008 316 80
194.1061 320 81
195.0797 420 106
195.1147 408 103
196.0861 468 118
197.0955 880 223
198.1024 416 105
204.096 336 85
205.1008 392 99
208.0869 412 104
209.095 900 228
209.1316 396 100
210.1 640 162
211.1106 1212 307
212.1184 644 163
215.1043 308 78
219.1134 616 156
221.096 712 180
222.104 936 237
223.1111 892 226
224.1181 464 117
225.1241 464 117
227.1431 304 77
233.0954 512 129
234.1043 496 125
235.113 980 248
236.1185 440 111
237.1248 924 234
238.1344 320 81
239.1426 424 107
244.1278 336 85
245.0968 376 95
246.1008 348 88
247.1099 472 119
248.1196 720 182
249.1258 560 141
250.1436 340 86
261.1283 616 156
262.134 1068 270
263.142 1228 311
276.1518 540 136
277.1591 432 109
278.1644 456 115
279.1741 324 82
286.1334 468 118
291.1683 336 85
//
