ACCESSION: MSBNK-Athens_Univ-AU240004
RECORD_TITLE: Triamcinolone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.366 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$FOCUSED_ION: BASE_PEAK 395.1857
MS$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: splash10-0592-0790000000-677711587dc199e82f63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0839 C9H11+ 2 119.0855 -13.31
121.0636 C8H9O+ 2 121.0648 -9.85
123.0788 C8H11O+ 2 123.0804 -13.4
125.06 C7H9O2+ 2 125.0597 2.05
128.0622 C10H8+ 2 128.0621 1.27
129.0709 C7H10FO+ 2 129.071 -1.1
131.0835 C10H11+ 2 131.0855 -15.25
133.0631 C9H9O+ 2 133.0648 -12.66
135.0798 C9H11O+ 2 135.0804 -5.08
137.0577 C8H9O2+ 2 137.0597 -14.78
141.0678 C11H9+ 2 141.0699 -15.06
143.0841 C11H11+ 2 143.0855 -9.65
145.063 C10H9O+ 2 145.0648 -12.52
145.0991 C11H13+ 2 145.1012 -14.25
147.0793 C10H11O+ 2 147.0804 -7.62
148.0831 C9[13]CH11O+ 1 148.0843 -8.6
155.0846 C12H11+ 2 155.0855 -6.18
157.0655 C8H10FO2+ 2 157.0659 -2.94
157.0991 C12H13+ 2 157.1012 -13.1
158.071 C11H10O+ 2 158.0726 -10.17
159.0798 C11H11O+ 2 159.0804 -4.12
161.0575 C10H9O2+ 2 161.0597 -13.92
161.0949 C11H13O+ 2 161.0961 -7.1
165.0668 C13H9+ 1 165.0699 -18.53
166.0751 C13H10+ 2 166.0777 -15.81
167.084 C13H11+ 2 167.0855 -9.42
169.0639 C12H9O+ 2 169.0648 -5.37
169.1014 C13H13+ 2 169.1012 1.55
171.0792 C12H11O+ 2 171.0804 -7.17
171.1174 C10H16FO+ 2 171.118 -3.25
173.0943 C12H13O+ 2 173.0961 -10.31
179.0844 C14H11+ 2 179.0855 -6.04
180.0894 C14H12+ 1 180.0934 -22.12
181.0623 C13H9O+ 2 181.0648 -13.49
181.1013 C14H13+ 2 181.1012 0.86
182.0721 C13H10O+ 2 182.0726 -2.74
182.1071 C14H14+ 2 182.109 -10.72
183.0793 C13H11O+ 2 183.0804 -6.38
183.1146 C14H15+ 2 183.1168 -12.39
184.0875 C13H12O+ 2 184.0883 -4.02
185.0939 C13H13O+ 2 185.0961 -11.92
186.1019 C13H14O+ 2 186.1039 -10.73
187.0757 C12H11O2+ 2 187.0754 2.1
187.1121 C13H15O+ 2 187.1117 1.98
189.0669 C15H9+ 2 189.0699 -15.73
190.0766 C15H10+ 2 190.0777 -5.97
191.0836 C15H11+ 2 191.0855 -9.82
192.0919 C15H12+ 2 192.0934 -7.61
193.1002 C15H13+ 2 193.1012 -4.91
194.1055 C15H14+ 2 194.109 -18.25
195.0796 C14H11O+ 2 195.0804 -4.11
195.1168 C15H15+ 2 195.1168 -0.22
196.0855 C14H12O+ 2 196.0883 -14.08
197.0942 C14H13O+ 2 197.0961 -9.54
197.1321 C15H17+ 2 197.1325 -1.79
198.1029 C13[13]CH13O+ 1 198.1 14.56
199.1094 C14H15O+ 2 199.1117 -11.69
201.089 C13H13O2+ 2 201.091 -9.81
203.0857 C16H11+ 2 203.0855 1.08
204.0907 C16H12+ 2 204.0934 -12.79
205.1007 C16H13+ 2 205.1012 -2.32
206.1082 C16H14+ 2 206.109 -3.91
207.1162 C16H15+ 2 207.1168 -2.87
208.0862 C15H12O+ 2 208.0883 -10.08
209.0944 C15H13O+ 2 209.0961 -8.31
209.133 C16H17+ 2 209.1325 2.28
210.1021 C15H14O+ 2 210.1039 -8.73
211.1098 C12H16FO2+ 2 211.1129 -14.56
212.1168 C11[13]CH16FO2+ 1 212.1168 -0.02
213.0879 C14H13O2+ 2 213.091 -14.75
213.1259 C15H17O+ 2 213.1274 -7.22
214.1305 C14[13]CH17O+ 1 214.1313 -3.85
217.1017 C17H13+ 3 217.1012 2.36
218.1045 C17H14+ 1 218.109 -20.66
219.1155 C17H15+ 2 219.1168 -6
220.0861 C16H12O+ 2 220.0883 -9.88
221.0948 C16H13O+ 2 221.0961 -5.85
221.1301 C17H17+ 2 221.1325 -10.68
222.1026 C16H14O+ 2 222.1039 -6.01
223.1091 C16H15O+ 2 223.1117 -12.05
224.1176 C16H16O+ 2 224.1196 -8.83
225.1258 C16H17O+ 2 225.1274 -7.17
226.1294 C15[13]CH17O+ 1 226.1313 -8.47
227.1057 C15H15O2+ 2 227.1067 -4.06
227.1451 C13H20FO2+ 3 227.1442 4.14
230.1049 C18H14+ 2 230.109 -17.95
232.1274 C15H17FO+ 4 232.1258 6.71
233.0958 C17H13O+ 2 233.0961 -1.38
233.1302 C18H17+ 2 233.1325 -9.96
234.1 C17H14O+ 2 234.1039 -16.75
235.1093 C17H15O+ 2 235.1117 -10.5
235.1478 C18H19+ 2 235.1481 -1.18
236.1179 C17H16O+ 2 236.1196 -7.16
237.1265 C17H17O+ 2 237.1274 -3.75
238.0964 C16H14O2+ 2 238.0988 -10.23
238.1297 C16[13]CH17O+ 1 238.1313 -6.74
239.1425 C17H19O+ 2 239.143 -2.26
241.1244 C13H18FO3+ 2 241.1234 4.1
243.1181 C16H16FO+ 4 243.118 0.63
245.0956 C18H13O+ 2 245.0961 -2.09
245.1293 C19H17+ 2 245.1325 -13.12
246.1005 C18H14O+ 2 246.1039 -13.88
247.1128 C15H16FO2+ 3 247.1129 -0.53
248.1178 C18H16O+ 2 248.1196 -7.18
249.1254 C18H17O+ 2 249.1274 -8
250.1325 C18H18O+ 2 250.1352 -10.94
251.1079 C14H16FO3+ 2 251.1078 0.43
251.1407 C15H20FO2+ 2 251.1442 -13.88
252.1152 C14H17FO3+ 2 252.1156 -1.71
252.1476 C14[13]CH20FO2+ 1 252.1481 -1.82
253.1195 C17H17O2+ 2 253.1223 -11.24
259.1107 C19H15O+ 2 259.1117 -3.87
260.1183 C19H16O+ 2 260.1196 -4.85
261.1266 C19H17O+ 2 261.1274 -3.03
262.094 C18H14O2+ 2 262.0988 -18.4
262.1325 C19H18O+ 2 262.1352 -10.25
263.1428 C19H19O+ 3 263.143 -0.81
264.1471 C18[13]CH19O+ 1 264.1469 0.59
265.1228 C18H17O2+ 2 265.1223 1.71
265.1588 C19H21O+ 3 265.1587 0.53
266.1245 C18H18O2+ 1 266.1301 -21.09
275.1426 C20H19O+ 3 275.143 -1.42
276.1453 C19[13]CH19O+ 1 276.1469 -6.04
277.1226 C19H17O2+ 2 277.1223 1.06
279.1357 C19H19O2+ 2 279.138 -7.98
280.1456 C19H20O2+ 2 280.1458 -0.6
281.1494 C19H21O2+ 2 281.1536 -14.84
293.1534 C20H21O2+ 2 293.1536 -0.84
303.1404 C18H20FO3+ 2 303.1391 4.27
321.1465 C21H21O3+ 2 321.1485 -6.21
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
119.0839 460 71
121.0636 2252 351
123.0788 404 63
125.06 448 69
128.0622 768 119
129.0709 332 51
131.0835 1196 186
133.0631 604 94
135.0798 1564 243
137.0577 608 94
141.0678 564 87
143.0841 1564 243
145.063 1516 236
145.0991 444 69
147.0793 6404 999
148.0831 652 101
155.0846 1684 262
157.0655 440 68
157.0991 1008 157
158.071 824 128
159.0798 2520 393
161.0575 332 51
161.0949 1028 160
165.0668 648 101
166.0751 428 66
167.084 744 116
169.0639 536 83
169.1014 420 65
171.0792 3212 501
171.1174 524 81
173.0943 2064 321
179.0844 884 137
180.0894 376 58
181.0623 356 55
181.1013 628 97
182.0721 396 61
182.1071 472 73
183.0793 924 144
183.1146 476 74
184.0875 300 46
185.0939 1740 271
186.1019 424 66
187.0757 972 151
187.1121 352 54
189.0669 332 51
190.0766 360 56
191.0836 528 82
192.0919 796 124
193.1002 764 119
194.1055 412 64
195.0796 920 143
195.1168 924 144
196.0855 924 144
197.0942 2704 421
197.1321 944 147
198.1029 572 89
199.1094 1136 177
201.089 336 52
203.0857 608 94
204.0907 540 84
205.1007 752 117
206.1082 968 151
207.1162 1296 202
208.0862 880 137
209.0944 2944 459
209.133 528 82
210.1021 1968 307
211.1098 1932 301
212.1168 472 73
213.0879 304 47
213.1259 2824 440
214.1305 484 75
217.1017 448 69
218.1045 348 54
219.1155 840 131
220.0861 432 67
221.0948 952 148
221.1301 340 53
222.1026 2168 338
223.1091 3340 521
224.1176 2288 356
225.1258 3888 606
226.1294 844 131
227.1057 508 79
227.1451 420 65
230.1049 524 81
232.1274 496 77
233.0958 944 147
233.1302 528 82
234.1 844 131
235.1093 2184 340
235.1478 452 70
236.1179 832 129
237.1265 2824 440
238.0964 360 56
238.1297 800 124
239.1425 1300 202
241.1244 452 70
243.1181 424 66
245.0956 544 84
245.1293 488 76
246.1005 892 139
247.1128 608 94
248.1178 1504 234
249.1254 1024 159
250.1325 444 69
251.1079 448 69
251.1407 1004 156
252.1152 316 49
252.1476 300 46
253.1195 480 74
259.1107 524 81
260.1183 788 122
261.1266 1076 167
262.094 332 51
262.1325 732 114
263.1428 1544 240
264.1471 492 76
265.1228 620 96
265.1588 364 56
266.1245 320 49
275.1426 1072 167
276.1453 304 47
277.1226 400 62
279.1357 520 81
280.1456 764 119
281.1494 456 71
293.1534 308 48
303.1404 372 58
321.1465 400 62
//
