ACCESSION: MSBNK-Athens_Univ-AU240003
RECORD_TITLE: Triamcinolone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.399 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$FOCUSED_ION: BASE_PEAK 395.1854
MS$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: splash10-020a-0490000000-b909683f95c89e855ea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0642 C8H9O+ 2 121.0648 -4.51
125.0584 C7H9O2+ 2 125.0597 -10.75
128.0627 C7H9FO+ 2 128.0632 -3.68
131.084 C10H11+ 2 131.0855 -11.51
133.0655 C6H10FO2+ 2 133.0659 -2.94
135.079 C9H11O+ 2 135.0804 -10.42
137.0591 C8H9O2+ 2 137.0597 -4.28
139.0743 C8H11O2+ 2 139.0754 -7.94
141.0531 C7H9O3+ 2 141.0546 -10.97
143.0855 C11H11+ 2 143.0855 0.01
145.0629 C10H9O+ 2 145.0648 -12.73
147.0796 C10H11O+ 2 147.0804 -5.59
148.0814 C9[13]CH11O+ 1 148.0843 -19.64
149.0575 C9H9O2+ 2 149.0597 -14.99
151.0776 C6H12FO3+ 2 151.0765 7.54
155.0689 C8H11O3+ 2 155.0703 -8.59
155.0847 C12H11+ 2 155.0855 -5.54
157.0996 C12H13+ 2 157.1012 -10.19
158.0734 C8H11FO2+ 2 158.0738 -2.44
159.0789 C11H11O+ 2 159.0804 -9.77
161.0586 C10H9O2+ 2 161.0597 -7.08
161.094 C11H13O+ 2 161.0961 -13.21
163.0736 C10H11O2+ 2 163.0754 -10.54
165.0706 C10H10FO+ 2 165.071 -2.64
167.0693 C9H11O3+ 2 167.0703 -5.87
167.0817 C13H11+ 1 167.0855 -23.02
169.0651 C12H9O+ 2 169.0648 1.67
171.0798 C12H11O+ 2 171.0804 -3.62
171.1151 C13H15+ 2 171.1168 -10.2
172.0823 C11[13]CH11O+ 1 172.0843 -12.06
173.0949 C12H13O+ 2 173.0961 -6.88
179.07 C10H11O3+ 2 179.0703 -1.44
179.083 C14H11+ 2 179.0855 -14.22
181.0999 C14H13+ 2 181.1012 -7.09
183.0786 C13H11O+ 2 183.0804 -9.91
185.0951 C13H13O+ 2 185.0961 -5.17
186.1043 C13H14O+ 2 186.1039 2.31
187.0737 C12H11O2+ 2 187.0754 -8.83
187.1118 C13H15O+ 2 187.1117 0.34
189.0903 C12H13O2+ 2 189.091 -3.5
195.0807 C14H11O+ 2 195.0804 1.5
195.1166 C15H15+ 2 195.1168 -1.29
196.0853 C14H12O+ 2 196.0883 -14.93
197.0946 C14H13O+ 2 197.0961 -7.59
197.1312 C15H17+ 2 197.1325 -6.61
198.1015 C13[13]CH13O+ 1 198.1 7.39
199.1096 C14H15O+ 2 199.1117 -10.99
200.1129 C13[13]CH15O+ 1 200.1156 -13.51
205.0994 C16H13+ 2 205.1012 -8.42
206.1086 C16H14+ 2 206.109 -1.73
207.1156 C16H15+ 2 207.1168 -5.89
209.0942 C15H13O+ 2 209.0961 -8.94
209.1339 C13H18FO+ 3 209.1336 1.35
210.1022 C15H14O+ 2 210.1039 -8.26
211.1115 C15H15O+ 2 211.1117 -1.23
212.1137 C14[13]CH15O+ 1 212.1156 -9.06
212.1211 C12H17FO2+ 3 212.1207 1.96
213.0899 C14H13O2+ 2 213.091 -5.27
213.126 C15H17O+ 2 213.1274 -6.64
214.1306 C14[13]CH17O+ 1 214.1313 -3.28
215.1069 C14H15O2+ 2 215.1067 1.18
219.1151 C17H15+ 2 219.1168 -8.09
221.0951 C16H13O+ 2 221.0961 -4.51
221.132 C17H17+ 2 221.1325 -2.3
222.1052 C13H15FO2+ 3 222.1051 0.47
223.1098 C16H15O+ 2 223.1117 -8.63
224.1171 C16H16O+ 2 224.1196 -11.01
225.1263 C16H17O+ 2 225.1274 -4.96
226.1303 C15[13]CH17O+ 1 226.1313 -4.5
227.1074 C12H16FO3+ 2 227.1078 -1.77
227.1417 C16H19O+ 2 227.143 -5.96
233.0918 C17H13O+ 2 233.0961 -18.57
235.1108 C17H15O+ 2 235.1117 -3.82
235.1462 C18H19+ 2 235.1481 -8.27
237.1266 C14H18FO2+ 2 237.1285 -7.98
238.1324 C13[13]CH18FO2+ 1 238.1324 -0.31
239.1059 C16H15O2+ 2 239.1067 -3.11
239.1422 C17H19O+ 2 239.143 -3.63
240.1475 C16[13]CH19O+ 1 240.1469 2.39
241.1224 C16H17O2+ 2 241.1223 0.47
242.1282 C16H18O2+ 2 242.1301 -8.01
246.1001 C18H14O+ 2 246.1039 -15.7
247.112 C18H15O+ 3 247.1117 0.9
247.1456 C19H19+ 2 247.1481 -10.22
248.1185 C18H16O+ 2 248.1196 -4.22
249.128 C15H18FO2+ 3 249.1285 -2.16
250.1326 C18H18O+ 2 250.1352 -10.34
251.1441 C15H20FO2+ 3 251.1442 -0.22
252.1462 C18H20O+ 2 252.1509 -18.7
253.1226 C17H17O2+ 2 253.1223 1.07
253.1588 C18H21O+ 3 253.1587 0.51
255.1366 C17H19O2+ 2 255.138 -5.42
257.132 C20H17+ 3 257.1325 -1.72
259.1104 C19H15O+ 2 259.1117 -5.2
260.1193 C19H16O+ 3 260.1196 -1.02
261.124 C19H17O+ 2 261.1274 -12.91
262.1342 C19H18O+ 2 262.1352 -4.04
263.1083 C15H16FO3+ 2 263.1078 1.79
263.143 C19H19O+ 3 263.143 -0.21
264.1461 C18[13]CH19O+ 1 264.1469 -3.17
265.1219 C18H17O2+ 2 265.1223 -1.55
265.1573 C19H21O+ 2 265.1587 -5.38
267.1357 C18H19O2+ 2 267.138 -8.56
268.1425 C18H20O2+ 2 268.1458 -12.19
275.1415 C20H19O+ 2 275.143 -5.72
276.1469 C20H20O+ 2 276.1509 -14.47
277.1199 C19H17O2+ 2 277.1223 -8.66
278.128 C19H18O2+ 2 278.1301 -7.69
279.1372 C19H19O2+ 2 279.138 -2.72
280.1462 C19H20O2+ 2 280.1458 1.59
281.1532 C19H21O2+ 2 281.1536 -1.32
282.1563 C19H22O2+ 2 282.1614 -18.05
285.1269 C21H17O+ 3 285.1274 -1.86
288.1125 C20H16O2+ 2 288.1145 -6.94
291.1387 C17H20FO3+ 2 291.1391 -1.37
292.1407 C20H20O2+ 2 292.1458 -17.27
293.1513 C20H21O2+ 2 293.1536 -7.81
294.1551 C19[13]CH21O2+ 1 294.1575 -8.36
297.1512 C16H22FO4+ 2 297.1497 5.25
303.1346 C21H19O2+ 2 303.138 -11.06
309.1498 C17H22FO4+ 2 309.1497 0.59
310.1477 C16H22O6+ 1 310.1411 21.39
311.1642 C20H23O3+ 2 311.1642 -0.03
321.1473 C21H21O3+ 2 321.1485 -3.84
339.1561 C21H23O4+ 2 339.1591 -8.81
357.1696 C21H25O5+ 2 357.1697 -0.01
358.1717 C21H26O5+ 2 358.1775 -16.07
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
121.0642 1080 153
125.0584 500 70
128.0627 336 47
131.084 508 72
133.0655 500 70
135.079 1176 166
137.0591 460 65
139.0743 320 45
141.0531 520 73
143.0855 692 98
145.0629 664 94
147.0796 5272 748
148.0814 804 114
149.0575 420 59
151.0776 392 55
155.0689 668 94
155.0847 400 56
157.0996 636 90
158.0734 328 46
159.0789 1500 212
161.0586 408 57
161.094 944 134
163.0736 512 72
165.0706 336 47
167.0693 304 43
167.0817 408 57
169.0651 364 51
171.0798 2056 291
171.1151 616 87
172.0823 464 65
173.0949 1196 169
179.07 452 64
179.083 476 67
181.0999 668 94
183.0786 520 73
185.0951 1504 213
186.1043 392 55
187.0737 1764 250
187.1118 816 115
189.0903 444 63
195.0807 580 82
195.1166 600 85
196.0853 640 90
197.0946 1756 249
197.1312 936 132
198.1015 440 62
199.1096 1408 199
200.1129 304 43
205.0994 352 49
206.1086 360 51
207.1156 1160 164
209.0942 1128 160
209.1339 560 79
210.1022 580 82
211.1115 1824 258
212.1137 312 44
212.1211 368 52
213.0899 496 70
213.126 3080 437
214.1306 492 69
215.1069 380 53
219.1151 488 69
221.0951 620 88
221.132 640 90
222.1052 908 128
223.1098 3224 457
224.1171 2376 337
225.1263 7036 999
226.1303 1536 218
227.1074 300 42
227.1417 436 61
233.0918 480 68
235.1108 1244 176
235.1462 476 67
237.1266 4336 615
238.1324 1012 143
239.1059 352 49
239.1422 3080 437
240.1475 760 107
241.1224 1132 160
242.1282 428 60
246.1001 572 81
247.112 480 68
247.1456 544 77
248.1185 484 68
249.128 1372 194
250.1326 688 97
251.1441 1612 228
252.1462 512 72
253.1226 988 140
253.1588 916 130
255.1366 800 113
257.132 504 71
259.1104 364 51
260.1193 524 74
261.124 1324 187
262.1342 1344 190
263.1083 332 47
263.143 3332 473
264.1461 952 135
265.1219 496 70
265.1573 992 140
267.1357 432 61
268.1425 320 45
275.1415 1912 271
276.1469 716 101
277.1199 768 109
278.128 552 78
279.1372 1216 172
280.1462 1196 169
281.1532 1048 148
282.1563 388 55
285.1269 436 61
288.1125 524 74
291.1387 1028 145
292.1407 400 56
293.1513 1580 224
294.1551 412 58
297.1512 412 58
303.1346 1132 160
309.1498 496 70
310.1477 300 42
311.1642 680 96
321.1473 1424 202
339.1561 1060 150
357.1696 1596 226
358.1717 680 96
//
