ACCESSION: MSBNK-Athens_Univ-AU240005
RECORD_TITLE: Triamcinolone; LC-ESI-QTOF; MS2; CE: 50 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 2400
CH$NAME: Triamcinolone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27FO6
CH$EXACT_MASS: 394.1791668
CH$SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS
124-94-7
CH$LINK: CHEBI
9667
CH$LINK: KEGG
D00385
CH$LINK: PUBCHEM
CID:31307
CH$LINK: INCHIKEY
GFNANZIMVAIWHM-OBYCQNJPSA-N
CH$LINK: CHEMSPIDER
29046
CH$LINK: COMPTOX
DTXSID1040742
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 6.367 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$FOCUSED_ION: BASE_PEAK 395.1861
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1864
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: splash10-0592-0960000000-1725336c6e8797bba5f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0547 C9H7+ 2 115.0542 4.26
116.0612 C9H8+ 2 116.0621 -7.76
117.07 C9H9+ 2 117.0699 0.91
119.0859 C9H11+ 2 119.0855 3.02
121.0638 C8H9O+ 2 121.0648 -8.39
128.0608 C10H8+ 2 128.0621 -9.86
129.0677 C10H9+ 1 129.0699 -16.58
131.0469 C9H7O+ 1 131.0491 -17.27
131.0845 C10H11+ 2 131.0855 -7.66
132.0558 C9H8O+ 2 132.057 -9.15
135.0795 C9H11O+ 2 135.0804 -7.18
141.0687 C11H9+ 2 141.0699 -8.43
142.0762 C11H10+ 2 142.0777 -10.91
143.085 C11H11+ 2 143.0855 -3.59
144.0572 C10H8O+ 2 144.057 1.31
145.0631 C10H9O+ 2 145.0648 -11.42
145.1009 C11H13+ 2 145.1012 -1.71
147.0793 C10H11O+ 2 147.0804 -7.99
148.0824 C9[13]CH11O+ 1 148.0843 -13.36
152.0602 C12H8+ 2 152.0621 -12.06
153.0686 C12H9+ 2 153.0699 -8.63
155.0586 C4H11O6+ 1 155.055 23.19
155.0848 C12H11+ 2 155.0855 -5
156.091 C11[13]CH11+ 1 156.0894 10.2
157.1011 C12H13+ 2 157.1012 -0.54
158.0713 C11H10O+ 2 158.0726 -8.42
159.0786 C11H11O+ 2 159.0804 -11.29
160.0838 C10[13]CH11O+ 1 160.0843 -3.61
161.0941 C11H13O+ 2 161.0961 -12.5
165.0691 C13H9+ 2 165.0699 -4.97
166.0774 C13H10+ 2 166.0777 -1.82
167.0834 C13H11+ 2 167.0855 -12.43
169.064 C12H9O+ 2 169.0648 -4.42
169.0997 C13H13+ 2 169.1012 -8.63
170.0699 C12H10O+ 2 170.0726 -15.73
171.0781 C12H11O+ 2 171.0804 -13.43
171.1152 C13H15+ 2 171.1168 -9.66
172.0861 C11[13]CH11O+ 1 172.0843 10.39
173.094 C12H13O+ 2 173.0961 -12.26
178.0771 C14H10+ 2 178.0777 -3.27
179.0842 C14H11+ 2 179.0855 -7.25
180.0918 C14H12+ 2 180.0934 -8.74
181.0657 C10H10FO2+ 2 181.0659 -1.08
181.0993 C14H13+ 2 181.1012 -10.2
182.0715 C13H10O+ 2 182.0726 -6.04
182.1064 C14H14+ 2 182.109 -14.51
183.0785 C13H11O+ 2 183.0804 -10.71
183.1135 C14H15+ 2 183.1168 -18.23
184.0856 C13H12O+ 2 184.0883 -14.39
185.0954 C13H13O+ 2 185.0961 -3.75
187.074 C12H11O2+ 2 187.0754 -7.33
189.0685 C15H9+ 2 189.0699 -7.43
190.0764 C15H10+ 2 190.0777 -6.81
191.0833 C15H11+ 2 191.0855 -11.59
192.0923 C15H12+ 2 192.0934 -5.31
193.0992 C15H13+ 2 193.1012 -10.42
194.0717 C14H10O+ 2 194.0726 -4.91
194.1064 C15H14+ 2 194.109 -13.57
195.0781 C14H11O+ 2 195.0804 -12.12
195.1143 C15H15+ 2 195.1168 -12.72
196.0873 C14H12O+ 2 196.0883 -5
197.0951 C14H13O+ 2 197.0961 -5.11
197.1319 C15H17+ 2 197.1325 -2.72
198.0998 C14H14O+ 1 198.1039 -20.78
199.1116 C14H15O+ 2 199.1117 -0.66
202.0765 C16H10+ 2 202.0777 -6.19
203.0861 C13H12FO+ 2 203.0867 -2.68
204.0911 C16H12+ 2 204.0934 -10.95
205.1005 C16H13+ 2 205.1012 -3.22
206.1077 C16H14+ 2 206.109 -6.4
207.0782 C15H11O+ 2 207.0804 -10.68
207.0894 C8H15O6+ 1 207.0863 14.71
207.115 C16H15+ 2 207.1168 -8.92
208.0867 C15H12O+ 2 208.0883 -7.77
208.1206 C16H16+ 2 208.1247 -19.35
209.095 C15H13O+ 2 209.0961 -5.38
209.1318 C16H17+ 2 209.1325 -3.19
210.1017 C15H14O+ 2 210.1039 -10.43
211.11 C15H15O+ 2 211.1117 -8.1
213.1284 C12H18FO2+ 3 213.1285 -0.83
215.0848 C17H11+ 2 215.0855 -3.47
216.09 C17H12+ 2 216.0934 -15.43
217.1006 C17H13+ 2 217.1012 -2.82
218.1063 C17H14+ 2 218.109 -12.36
219.0813 C13H12FO2+ 3 219.0816 -1.08
219.1188 C14H16FO+ 4 219.118 3.6
220.0859 C16H12O+ 2 220.0883 -10.86
220.1216 C17H16+ 2 220.1247 -13.86
221.0925 C16H13O+ 2 221.0961 -16.42
221.1285 C17H17+ 2 221.1325 -17.89
222.1035 C16H14O+ 2 222.1039 -2.05
223.109 C16H15O+ 2 223.1117 -12.34
224.1183 C16H16O+ 2 224.1196 -5.83
225.1273 C16H17O+ 2 225.1274 -0.45
226.0978 C15H14O2+ 2 226.0988 -4.48
229.1007 C18H13+ 2 229.1012 -2.22
230.1101 C15H15FO+ 3 230.1101 -0.4
231.0789 C17H11O+ 2 231.0804 -6.85
232.0894 C14H13FO2+ 3 232.0894 -0.14
233.0975 C14H14FO2+ 3 233.0972 1.16
234.1027 C17H14O+ 2 234.1039 -5.35
235.1103 C17H15O+ 2 235.1117 -6.33
236.1157 C17H16O+ 2 236.1196 -16.51
237.127 C14H18FO2+ 2 237.1285 -6.46
238.1329 C13[13]CH18FO2+ 1 238.1324 1.73
242.1085 C19H14+ 2 242.109 -2.14
245.0953 C18H13O+ 2 245.0961 -3.03
246.1012 C18H14O+ 2 246.1039 -11.07
247.111 C18H15O+ 2 247.1117 -3.09
248.1194 C18H16O+ 3 248.1196 -0.76
249.1252 C18H17O+ 2 249.1274 -8.62
250.1337 C18H18O+ 2 250.1352 -5.92
257.0948 C19H13O+ 2 257.0961 -4.91
259.1119 C19H15O+ 3 259.1117 0.53
260.1161 C19H16O+ 2 260.1196 -13.37
261.0937 C15H14FO3+ 2 261.0921 6.12
261.126 C19H17O+ 2 261.1274 -5.44
262.1345 C19H18O+ 2 262.1352 -2.72
263.1403 C19H19O+ 2 263.143 -10.46
265.1226 C18H17O2+ 2 265.1223 1
275.1392 C20H19O+ 2 275.143 -13.85
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
115.0547 496 106
116.0612 304 65
117.07 472 101
119.0859 464 99
121.0638 2056 442
128.0608 1504 323
129.0677 872 187
131.0469 380 81
131.0845 1004 215
132.0558 892 191
135.0795 744 160
141.0687 644 138
142.0762 740 159
143.085 1720 370
144.0572 388 83
145.0631 1928 414
145.1009 444 95
147.0793 4644 999
148.0824 808 173
152.0602 556 119
153.0686 460 98
155.0586 508 109
155.0848 1464 314
156.091 328 70
157.1011 568 122
158.0713 1208 259
159.0786 2400 516
160.0838 420 90
161.0941 748 160
165.0691 1052 226
166.0774 492 105
167.0834 648 139
169.064 420 90
169.0997 600 129
170.0699 580 124
171.0781 3660 787
171.1152 420 90
172.0861 708 152
173.094 1156 248
178.0771 1024 220
179.0842 1704 366
180.0918 688 148
181.0657 896 192
181.0993 1116 240
182.0715 836 179
182.1064 376 80
183.0785 788 169
183.1135 488 104
184.0856 576 123
185.0954 976 209
187.074 420 90
189.0685 480 103
190.0764 1044 224
191.0833 808 173
192.0923 1468 315
193.0992 1104 237
194.0717 700 150
194.1064 536 115
195.0781 2256 485
195.1143 688 148
196.0873 1532 329
197.0951 2124 456
197.1319 664 142
198.0998 692 148
199.1116 600 129
202.0765 352 75
203.0861 408 87
204.0911 936 201
205.1005 880 189
206.1077 932 200
207.0782 884 190
207.0894 360 77
207.115 1248 268
208.0867 2224 478
208.1206 464 99
209.095 3156 678
209.1318 404 86
210.1017 1968 423
211.11 828 178
213.1284 960 206
215.0848 704 151
216.09 512 110
217.1006 524 112
218.1063 424 91
219.0813 388 83
219.1188 576 123
220.0859 468 100
220.1216 444 95
221.0925 1392 299
221.1285 520 111
222.1035 2256 485
223.109 1724 370
224.1183 1168 251
225.1273 1160 249
226.0978 312 67
229.1007 420 90
230.1101 412 88
231.0789 380 81
232.0894 648 139
233.0975 876 188
234.1027 944 203
235.1103 1120 240
236.1157 516 111
237.127 1440 309
238.1329 332 71
242.1085 576 123
245.0953 704 151
246.1012 764 164
247.111 1060 228
248.1194 960 206
249.1252 656 141
250.1337 496 106
257.0948 308 66
259.1119 516 111
260.1161 484 104
261.0937 376 80
261.126 628 135
262.1345 896 192
263.1403 788 169
265.1226 316 67
275.1392 328 70
//
