ACCESSION: MSBNK-Athens_Univ-AU282605
RECORD_TITLE: Triamcinolone acetonide; 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 2826
CH$NAME: Triamcinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
CH$IUPAC: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS
76-25-5
CH$LINK: CHEBI
71418
CH$LINK: KEGG
C08183
CH$LINK: PUBCHEM
CID:6436
CH$LINK: INCHIKEY
YNDXUCZADRHECN-JNQJZLCISA-N
CH$LINK: CHEMSPIDER
6196
CH$LINK: COMPTOX
DTXSID6021371
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 8.675 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$FOCUSED_ION: BASE_PEAK 435.2175
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-074i-0980000000-622bf5e4f7e1301db08f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 2 115.0542 -7.2
116.0596 C8[13]CH7+ 1 116.0581 12.33
117.0694 C9H9+ 2 117.0699 -4.03
119.0484 C8H7O+ 2 119.0491 -6.41
119.085 C9H11+ 2 119.0855 -4.65
120.0884 C8[13]CH11+ 1 120.0894 -8.17
121.0641 C8H9O+ 2 121.0648 -5.39
122.068 C7[13]CH9O+ 1 122.0687 -6.03
123.0425 C7H7O2+ 2 123.0441 -12.53
123.0602 C8H8F+ 1 123.0605 -2.44
123.08 C8H11O+ 2 123.0804 -3.73
125.0586 C7H9O2+ 2 125.0597 -8.58
127.0403 C3H8FO4+ 2 127.0401 1.86
127.0536 C10H7+ 2 127.0542 -5.2
128.0612 C10H8+ 2 128.0621 -6.42
129.0683 C10H9+ 2 129.0699 -11.94
130.0756 C10H10+ 1 130.0777 -16.47
131.0481 C9H7O+ 2 131.0491 -7.88
131.0846 C10H11+ 2 131.0855 -7.33
132.0557 C9H8O+ 2 132.057 -9.92
132.088 C9[13]CH11+ 1 132.0894 -11.17
133.0634 C9H9O+ 2 133.0648 -10.4
133.0997 C10H13+ 2 133.1012 -10.84
134.0686 C8[13]CH9O+ 1 134.0687 -0.42
135.0442 C8H7O2+ 2 135.0441 0.8
135.0797 C9H11O+ 2 135.0804 -5.44
136.0833 C8[13]CH11O+ 1 136.0843 -7.4
137.059 C8H9O2+ 2 137.0597 -5.44
137.0745 C9H10F+ 1 137.0761 -11.37
139.054 C11H7+ 2 139.0542 -1.64
139.0738 C8H11O2+ 2 139.0754 -11.37
141.0541 C7H9O3+ 2 141.0546 -3.57
141.0689 C11H9+ 2 141.0699 -6.7
142.0753 C11H10+ 1 142.0777 -17.03
143.0847 C11H11+ 2 143.0855 -5.98
144.0564 C10H8O+ 2 144.057 -3.66
144.0884 C10[13]CH11+ 1 144.0894 -7.15
145.0634 C10H9O+ 2 145.0648 -9.4
145.1003 C11H13+ 2 145.1012 -5.88
146.051 C10H7F+ 1 146.0526 -11.22
146.0706 C10H10O+ 2 146.0726 -13.87
146.1035 C10[13]CH13+ 1 146.1051 -10.62
147.0794 C10H11O+ 2 147.0804 -6.79
148.0828 C9[13]CH11O+ 1 148.0843 -10.19
149.0586 C9H9O2+ 2 149.0597 -7.38
149.0772 C10H10F+ 2 149.0761 7.17
149.0964 C10H13O+ 2 149.0961 1.89
151.0385 C8H7O3+ 2 151.039 -3.12
151.0559 C9H8FO+ 2 151.0554 3.84
151.0747 C9H11O2+ 2 151.0754 -4.36
152.0614 C12H8+ 2 152.0621 -4.61
153.0548 C8H9O3+ 2 153.0546 1.4
153.0694 C12H9+ 2 153.0699 -3.3
154.076 C12H10+ 2 154.0777 -10.84
155.0844 C12H11+ 2 155.0855 -7.47
156.0538 C11H8O+ 1 156.057 -20.33
156.0901 C11[13]CH11+ 1 156.0894 4.44
157.0636 C11H9O+ 2 157.0648 -7.3
157.0999 C12H13+ 2 157.1012 -8
158.0715 C11H10O+ 2 158.0726 -6.96
159.0793 C11H11O+ 2 159.0804 -6.92
160.0834 C10[13]CH11O+ 1 160.0843 -6.13
161.0583 C10H9O2+ 2 161.0597 -8.44
161.095 C11H13O+ 2 161.0961 -6.74
162.0636 C10H10O2+ 1 162.0675 -24.11
162.0999 C10[13]CH13O+ 1 162.1 -0.81
163.0743 C10H11O2+ 2 163.0754 -6.35
165.069 C13H9+ 2 165.0699 -5.46
166.0751 C13H10+ 2 166.0777 -15.65
167.0842 C13H11+ 2 167.0855 -7.78
168.0562 C12H8O+ 2 168.057 -4.83
168.0914 C13H12+ 2 168.0934 -11.48
169.0639 C12H9O+ 2 169.0648 -5.51
169.1003 C13H13+ 2 169.1012 -5.01
170.0703 C12H10O+ 2 170.0726 -13.39
171.0795 C12H11O+ 2 171.0804 -5.33
172.0843 C11[13]CH11O+ 1 172.0843 -0.18
173.0952 C12H13O+ 2 173.0961 -5.41
174.098 C11[13]CH13O+ 1 174.1 -11.28
175.0752 C11H11O2+ 2 175.0754 -0.75
175.091 C12H12F+ 1 175.0918 -4.16
175.1117 C12H15O+ 2 175.1117 -0.2
176.0607 C14H8+ 2 176.0621 -7.44
177.069 C14H9+ 2 177.0699 -4.98
177.0914 C11H13O2+ 2 177.091 2.18
178.0766 C14H10+ 2 178.0777 -6.38
179.0841 C14H11+ 2 179.0855 -7.7
180.0909 C14H12+ 2 180.0934 -13.49
181.0641 C13H9O+ 2 181.0648 -3.95
181.0991 C14H13+ 2 181.1012 -11.33
182.0715 C13H10O+ 2 182.0726 -6.15
182.1064 C14H14+ 2 182.109 -14.53
183.0792 C13H11O+ 2 183.0804 -6.74
183.1151 C14H15+ 2 183.1168 -9.36
184.0868 C13H12O+ 2 184.0883 -8.23
184.1207 C13[13]CH15+ 1 184.1207 -0.02
185.0598 C12H9O2+ 2 185.0597 0.55
185.0948 C13H13O+ 2 185.0961 -7.18
185.1312 C14H17+ 2 185.1325 -6.67
186.1005 C12[13]CH13O+ 1 186.1 2.46
187.0747 C12H11O2+ 2 187.0754 -3.31
187.1104 C13H15O+ 2 187.1117 -6.94
188.0777 C11[13]CH11O2+ 1 188.0793 -8.45
188.1142 C12[13]CH15O+ 1 188.1156 -7.83
189.0691 C15H9+ 2 189.0699 -3.86
189.0895 C12H13O2+ 2 189.091 -7.98
190.0766 C15H10+ 2 190.0777 -5.76
191.084 C15H11+ 2 191.0855 -8.24
192.0918 C15H12+ 2 192.0934 -8.04
193.0991 C15H13+ 2 193.1012 -10.57
194.0718 C14H10O+ 2 194.0726 -4.2
194.1058 C15H14+ 2 194.109 -16.25
195.0798 C14H11O+ 2 195.0804 -3.3
195.1157 C15H15+ 2 195.1168 -5.71
196.0865 C14H12O+ 2 196.0883 -9.22
196.1212 C14[13]CH15+ 1 196.1207 2.34
197.0948 C14H13O+ 2 197.0961 -6.35
197.1318 C15H17+ 2 197.1325 -3.59
198.1022 C14H14O+ 2 198.1039 -8.65
198.1353 C14[13]CH17+ 1 198.1364 -5.45
199.0741 C13H11O2+ 2 199.0754 -6.28
199.11 C14H15O+ 2 199.1117 -8.96
200.0782 C13H12O2+ 1 200.0832 -24.98
200.1144 C13[13]CH15O+ 1 200.1156 -6.22
201.0895 C13H13O2+ 2 201.091 -7.41
201.1236 C14H17O+ 2 201.1274 -18.87
202.0758 C16H10+ 2 202.0777 -9.24
203.0851 C16H11+ 2 203.0855 -2.11
203.1032 C13H15O2+ 2 203.1067 -17.09
204.0912 C16H12+ 2 204.0934 -10.6
205.0636 C15H9O+ 2 205.0648 -5.81
205.0999 C16H13+ 2 205.1012 -5.99
206.0709 C15H10O+ 2 206.0726 -8.51
206.1066 C16H14+ 2 206.109 -11.74
207.0791 C15H11O+ 2 207.0804 -6.57
207.1158 C16H15+ 2 207.1168 -4.81
208.0876 C15H12O+ 2 208.0883 -3.28
208.1196 C15[13]CH15+ 1 208.1207 -5.3
209.0947 C15H13O+ 2 209.0961 -6.77
209.1308 C16H17+ 2 209.1325 -8.01
210.102 C15H14O+ 2 210.1039 -9.05
211.076 C11H12FO3+ 2 211.0765 -2.54
211.1101 C15H15O+ 2 211.1117 -7.88
212.0824 C14H12O2+ 2 212.0832 -3.45
212.1169 C15H16O+ 2 212.1196 -12.54
213.1267 C15H17O+ 2 213.1274 -3.08
214.0948 C14H14O2+ 2 214.0988 -19.01
214.1305 C14[13]CH17O+ 1 214.1313 -3.82
215.0856 C17H11+ 2 215.0855 0.48
215.1025 C14H15O2+ 2 215.1067 -19.33
215.1385 C15H19O+ 1 215.143 -20.88
216.0917 C17H12+ 2 216.0934 -7.81
217.1004 C17H13+ 2 217.1012 -3.57
218.0722 C16H10O+ 2 218.0726 -1.85
218.1074 C17H14+ 2 218.109 -7.46
219.0785 C16H11O+ 2 219.0804 -9.06
219.1155 C17H15+ 2 219.1168 -5.91
220.0872 C16H12O+ 2 220.0883 -4.69
220.1227 C17H16+ 2 220.1247 -8.65
221.095 C16H13O+ 2 221.0961 -4.83
221.1315 C17H17+ 2 221.1325 -4.64
222.1023 C16H14O+ 2 222.1039 -7.12
222.136 C16[13]CH17+ 1 222.1364 -1.72
223.1104 C16H15O+ 2 223.1117 -5.83
224.0814 C15H12O2+ 2 224.0832 -8.15
224.1178 C16H16O+ 2 224.1196 -7.77
225.0889 C15H13O2+ 2 225.091 -9.44
225.1266 C16H17O+ 2 225.1274 -3.51
226.0766 C18H10+ 2 226.0777 -4.8
226.0979 C15H14O2+ 2 226.0988 -4.27
226.1306 C15[13]CH17O+ 1 226.1313 -2.89
227.0848 C18H11+ 2 227.0855 -3.04
227.1063 C15H15O2+ 2 227.1067 -1.74
227.1424 C16H19O+ 2 227.143 -2.61
228.0936 C18H12+ 3 228.0934 0.99
228.111 C15H16O2+ 2 228.1145 -15.13
228.1473 C15[13]CH19O+ 1 228.1469 1.68
229.1005 C18H13+ 2 229.1012 -3.14
230.1079 C18H14+ 2 230.109 -4.78
231.0806 C17H11O+ 3 231.0804 0.57
231.1162 C18H15+ 2 231.1168 -2.91
232.0866 C17H12O+ 2 232.0883 -7.16
232.123 C18H16+ 2 232.1247 -7.26
233.0954 C17H13O+ 2 233.0961 -3.09
233.131 C18H17+ 2 233.1325 -6.34
234.1026 C17H14O+ 2 234.1039 -5.45
234.1369 C18H18+ 2 234.1403 -14.58
235.1111 C17H15O+ 2 235.1117 -2.85
235.1471 C18H19+ 2 235.1481 -4.19
236.0831 C16H12O2+ 2 236.0832 -0.47
236.1171 C17H16O+ 2 236.1196 -10.27
236.1494 C17[13]CH19+ 1 236.152 -11.06
237.0907 C16H13O2+ 2 237.091 -1.15
237.1263 C17H17O+ 2 237.1274 -4.62
238.0978 C16H14O2+ 2 238.0988 -4.13
238.1327 C16[13]CH17O+ 1 238.1313 5.98
239.1045 C16H15O2+ 2 239.1067 -9.12
239.1417 C17H19O+ 2 239.143 -5.66
240.0957 C16H13FO+ 4 240.0945 4.93
240.1093 C16H16O2+ 1 240.1145 -21.56
240.146 C16[13]CH19O+ 1 240.1469 -4
241.1008 C19H13+ 2 241.1012 -1.57
241.1213 C16H17O2+ 2 241.1223 -4.21
241.1565 C17H21O+ 2 241.1587 -9.05
242.1079 C19H14+ 2 242.109 -4.52
243.0807 C18H11O+ 3 243.0804 0.89
243.1147 C19H15+ 2 243.1168 -8.87
244.0871 C18H12O+ 2 244.0883 -4.67
244.1208 C18[13]CH15+ 1 244.1207 0.2
245.0952 C18H13O+ 2 245.0961 -3.54
245.1314 C16H18FO+ 2 245.1336 -8.95
246.1026 C18H14O+ 2 246.1039 -5.22
246.1377 C15[13]CH18FO+ 1 246.1375 0.55
247.0729 C17H11O2+ 2 247.0754 -9.99
247.1105 C18H15O+ 2 247.1117 -5.09
247.1446 C19H19+ 2 247.1481 -14.14
248.1183 C18H16O+ 2 248.1196 -5.2
249.0899 C17H13O2+ 2 249.091 -4.57
249.1252 C18H17O+ 2 249.1274 -8.87
250.0975 C17H14O2+ 2 250.0988 -5.24
250.1323 C18H18O+ 2 250.1352 -11.61
251.1051 C17H15O2+ 2 251.1067 -6.34
251.1415 C18H19O+ 2 251.143 -6.15
252.1139 C17H16O2+ 2 252.1145 -2.27
252.1488 C18H20O+ 2 252.1509 -8.13
253.1214 C14H18FO3+ 2 253.1234 -8.18
253.1587 C18H21O+ 3 253.1587 0.13
254.1288 C13[13]CH18FO3+ 1 254.1274 5.51
254.161 C17[13]CH21O+ 1 254.1626 -6.16
255.0825 C16H12FO2+ 3 255.0816 3.73
255.1192 C17H16FO+ 4 255.118 4.65
255.1383 C17H19O2+ 2 255.138 1.32
256.1241 C20H16+ 2 256.1247 -2.28
257.0996 C16H14FO2+ 3 257.0972 9.15
257.1304 C20H17+ 2 257.1325 -8.13
258.1025 C19H14O+ 2 258.1039 -5.66
258.1363 C20H18+ 2 258.1403 -15.57
259.1112 C19H15O+ 3 259.1117 -1.99
260.1188 C19H16O+ 2 260.1196 -3.02
261.0899 C18H13O2+ 2 261.091 -4.29
261.1257 C19H17O+ 2 261.1274 -6.54
262.0975 C18H14O2+ 2 262.0988 -5.15
262.1336 C19H18O+ 2 262.1352 -6.23
263.1059 C18H15O2+ 2 263.1067 -2.86
263.1426 C19H19O+ 3 263.143 -1.81
264.1129 C18H16O2+ 2 264.1145 -6.17
264.1464 C18[13]CH19O+ 1 264.1469 -2.12
265.122 C18H17O2+ 2 265.1223 -0.97
265.1581 C19H21O+ 3 265.1587 -2.13
266.1268 C17[13]CH17O2+ 1 266.1262 2.18
266.1621 C18[13]CH21O+ 1 266.1626 -1.83
267.1147 C21H15+ 2 267.1168 -8.09
267.1369 C18H19O2+ 2 267.138 -3.82
268.1419 C18H20O2+ 2 268.1458 -14.41
269.1493 C18H21O2+ 2 269.1536 -16.12
270.1037 C20H14O+ 3 270.1039 -0.92
271.1105 C20H15O+ 2 271.1117 -4.4
272.1215 C17H17FO2+ 3 272.1207 2.91
273.0899 C19H13O2+ 2 273.091 -4.02
273.1253 C20H17O+ 2 273.1274 -7.68
274.0975 C19H14O2+ 2 274.0988 -4.88
274.1325 C20H18O+ 2 274.1352 -10
275.1057 C19H15O2+ 2 275.1067 -3.63
275.1426 C20H19O+ 3 275.143 -1.66
276.1123 C19H16O2+ 2 276.1145 -7.82
276.1456 C19[13]CH19O+ 1 276.1469 -4.74
277.1213 C19H17O2+ 2 277.1223 -3.78
277.1535 C20H21O+ 2 277.1587 -18.69
278.1298 C19H18O2+ 2 278.1301 -1.18
279.1077 C15H16FO4+ 2 279.1027 18.01
279.1375 C19H19O2+ 2 279.138 -1.51
280.1102 C15H17FO4+ 2 280.1105 -1.04
280.145 C19H20O2+ 2 280.1458 -2.64
281.1195 C15H18FO4+ 2 281.1184 4.01
281.1527 C19H21O2+ 2 281.1536 -3.1
282.1556 C18[13]CH21O2+ 1 282.1575 -6.6
283.1506 C19H20FO+ 4 283.1493 4.66
283.167 C19H23O2+ 2 283.1693 -7.89
285.1256 C21H17O+ 2 285.1274 -6.13
287.1078 C17H16FO3+ 2 287.1078 0.12
288.1134 C20H16O2+ 2 288.1145 -3.73
289.1196 C20H17O2+ 2 289.1223 -9.4
290.1262 C20H18O2+ 2 290.1301 -13.51
291.1386 C17H20FO3+ 2 291.1391 -1.55
292.1456 C20H20O2+ 2 292.1458 -0.48
293.1177 C19H17O3+ 2 293.1172 1.6
293.1531 C20H21O2+ 2 293.1536 -1.7
294.1549 C19[13]CH21O2+ 1 294.1575 -8.79
295.1316 C19H19O3+ 2 295.1329 -4.38
296.144 C16H21FO4+ 2 296.1418 7.3
297.1467 C19H21O3+ 2 297.1485 -5.98
303.139 C21H19O2+ 2 303.138 3.39
304.1399 C20[13]CH19O2+ 1 304.1419 -6.45
305.1113 C20H17O3+ 2 305.1172 -19.42
308.134 C20H20O3+ 1 308.1407 -21.8
311.1642 C20H23O3+ 2 311.1642 -0.04
321.1478 C18H22FO4+ 2 321.1497 -5.85
322.1543 C17[13]CH22FO4+ 1 322.1536 2.34
339.1602 C18H24FO5+ 2 339.1602 -0.11
PK$NUM_PEAK: 299
PK$PEAK: m/z int. rel.int.
115.0534 4840 80
116.0596 684 11
117.0694 3000 49
119.0484 452 7
119.085 4820 80
120.0884 556 9
121.0641 34836 579
122.068 2908 48
123.0425 1676 27
123.0602 436 7
123.08 1556 25
125.0586 2008 33
127.0403 456 7
127.0536 860 14
128.0612 9896 164
129.0683 6784 112
130.0756 1584 26
131.0481 2532 42
131.0846 9288 154
132.0557 4224 70
132.088 1296 21
133.0634 7168 119
133.0997 1864 31
134.0686 1036 17
135.0442 616 10
135.0797 11440 190
136.0833 1044 17
137.059 2928 48
137.0745 1232 20
139.054 820 13
139.0738 2184 36
141.0541 1008 16
141.0689 7076 117
142.0753 3188 53
143.0847 13060 217
144.0564 5144 85
144.0884 1952 32
145.0634 21520 358
145.1003 5092 84
146.051 376 6
146.0706 5160 85
146.1035 840 13
147.0794 60024 999
148.0828 6188 102
149.0586 1632 27
149.0772 544 9
149.0964 768 12
151.0385 1352 22
151.0559 316 5
151.0747 1992 33
152.0614 1644 27
153.0548 964 16
153.0694 3488 58
154.076 1280 21
155.0844 10532 175
156.0538 888 14
156.0901 2296 38
157.0636 4440 73
157.0999 3372 56
158.0715 16452 273
159.0793 52452 872
160.0834 7432 123
161.0583 3396 56
161.095 12924 215
162.0636 740 12
162.0999 2072 34
163.0743 2248 37
165.069 7556 125
166.0751 3200 53
167.0842 5976 99
168.0562 1080 17
168.0914 1880 31
169.0639 5724 95
169.1003 5072 84
170.0703 3232 53
171.0795 59008 982
172.0843 10280 171
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//