ACCESSION: MSBNK-Athens_Univ-AU240006
RECORD_TITLE: Triamcinolone; LC-ESI-QTOF; MS2; CE: Ramp 23.5-35.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.5-35.3 eV
AC$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 5.381 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$FOCUSED_ION: BASE_PEAK 102.1287
MS$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: splash10-00bj-0492000000-ea7258c04f1d65939b37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
87.0429 C4H7O2+ 1 87.0441 -12.81
121.0647 C8H9O+ 2 121.0648 -0.75
133.0654 C6H10FO2+ 2 133.0659 -4.23
135.0803 C9H11O+ 2 135.0804 -0.88
137.0602 C8H9O2+ 2 137.0597 3.41
139.0736 C8H11O2+ 2 139.0754 -12.83
143.086 C11H11+ 2 143.0855 3.55
147.0795 C10H11O+ 2 147.0804 -6.25
148.0819 C9[13]CH11O+ 1 148.0843 -16.45
151.0748 C9H11O2+ 2 151.0754 -3.83
155.0684 C8H11O3+ 2 155.0703 -12.27
157.1003 C12H13+ 2 157.1012 -5.59
159.0789 C11H11O+ 2 159.0804 -9.7
161.0956 C11H13O+ 2 161.0961 -3.16
163.0739 C10H11O2+ 2 163.0754 -9.18
169.0633 C12H9O+ 2 169.0648 -8.89
171.0796 C12H11O+ 2 171.0804 -5.02
171.118 C10H16FO+ 2 171.118 -0.1
172.0838 C11[13]CH11O+ 1 172.0843 -3.39
173.0944 C12H13O+ 2 173.0961 -9.86
175.0748 C11H11O2+ 2 175.0754 -3.06
177.0897 C11H13O2+ 2 177.091 -7.41
179.083 C14H11+ 2 179.0855 -14.34
183.0796 C13H11O+ 2 183.0804 -4.62
185.0946 C13H13O+ 2 185.0961 -7.8
187.0734 C12H11O2+ 2 187.0754 -10.23
187.1136 C10H16FO2+ 3 187.1129 3.74
195.0813 C11H12FO2+ 2 195.0816 -1.43
197.0948 C14H13O+ 2 197.0961 -6.64
197.1308 C15H17+ 2 197.1325 -8.73
198.1003 C13[13]CH13O+ 1 198.1 1.59
199.1096 C14H15O+ 2 199.1117 -10.8
201.0898 C13H13O2+ 2 201.091 -6.02
205.1005 C16H13+ 2 205.1012 -3.53
207.1141 C16H15+ 2 207.1168 -13.07
209.0957 C15H13O+ 2 209.0961 -2.04
210.1066 C12H15FO2+ 3 210.1051 7.38
211.1121 C15H15O+ 2 211.1117 1.63
212.1162 C15H16O+ 2 212.1196 -15.71
213.0909 C14H13O2+ 2 213.091 -0.45
213.1264 C15H17O+ 2 213.1274 -4.63
214.1293 C14[13]CH17O+ 1 214.1313 -9.32
215.1076 C11H16FO3+ 2 215.1078 -1.1
221.0958 C16H13O+ 2 221.0961 -1.49
221.1319 C17H17+ 2 221.1325 -2.61
222.102 C16H14O+ 2 222.1039 -8.41
223.1113 C16H15O+ 2 223.1117 -2.14
224.1178 C16H16O+ 2 224.1196 -8.07
225.1265 C16H17O+ 2 225.1274 -3.78
226.1301 C15[13]CH17O+ 1 226.1313 -5.4
227.1439 C13H20FO2+ 3 227.1442 -1.06
233.131 C18H17+ 2 233.1325 -6.38
235.1121 C17H15O+ 3 235.1117 1.59
235.1464 C18H19+ 2 235.1481 -7.27
237.1267 C17H17O+ 2 237.1274 -2.78
238.1318 C16[13]CH17O+ 1 238.1313 1.98
239.1032 C16H15O2+ 2 239.1067 -14.35
239.142 C17H19O+ 2 239.143 -4.5
240.1479 C16[13]CH19O+ 1 240.1469 4.14
241.1226 C16H17O2+ 2 241.1223 1.3
242.1211 C9H19FO6+ 1 242.116 21.04
243.1151 C19H15+ 2 243.1168 -7.21
245.14 C9H22FO6+ 2 245.1395 2.2
246.1023 C18H14O+ 2 246.1039 -6.46
247.1117 C18H15O+ 3 247.1117 -0.24
249.1268 C18H17O+ 2 249.1274 -2.32
251.106 C17H15O2+ 2 251.1067 -2.63
251.1421 C18H19O+ 2 251.143 -3.58
252.1474 C17[13]CH19O+ 1 252.1469 1.77
253.1235 C14H18FO3+ 2 253.1234 0.08
253.1569 C18H21O+ 2 253.1587 -6.97
254.1221 C10H19FO6+ 1 254.116 24.01
259.1102 C19H15O+ 2 259.1117 -5.77
260.1215 C16H17FO2+ 3 260.1207 3.09
261.1265 C19H17O+ 2 261.1274 -3.24
262.1343 C19H18O+ 2 262.1352 -3.39
263.1421 C16H20FO2+ 2 263.1442 -7.85
264.1484 C15[13]CH20FO2+ 1 264.1481 1.35
265.1217 C18H17O2+ 2 265.1223 -2.24
265.1585 C19H21O+ 3 265.1587 -0.67
267.138 C18H19O2+ 2 267.138 0.12
271.1355 C14H20FO4+ 2 271.134 5.56
273.1288 C17H18FO2+ 3 273.1285 1.02
275.1435 C20H19O+ 3 275.143 1.77
276.1139 C19H16O2+ 2 276.1145 -2.27
276.1468 C19[13]CH19O+ 1 276.1469 -0.37
277.1234 C16H18FO3+ 2 277.1234 -0.17
278.1257 C19H18O2+ 2 278.1301 -15.76
279.1377 C19H19O2+ 2 279.138 -0.92
280.1435 C19H20O2+ 2 280.1458 -8.23
281.1532 C19H21O2+ 2 281.1536 -1.46
283.1704 C16H24FO3+ 2 283.1704 0.1
285.1233 C21H17O+ 2 285.1274 -14.46
291.1359 C17H20FO3+ 2 291.1391 -10.93
292.1439 C16[13]CH20FO3+ 1 292.143 3.03
293.1534 C20H21O2+ 2 293.1536 -0.68
294.1552 C19[13]CH21O2+ 1 294.1575 -8.02
295.1347 C16H20FO4+ 2 295.134 2.27
297.1477 C19H21O3+ 2 297.1485 -2.66
303.1382 C21H19O2+ 2 303.138 0.9
309.1462 C20H21O3+ 2 309.1485 -7.43
310.155 C20H22O3+ 2 310.1563 -4.32
311.1645 C20H23O3+ 2 311.1642 1.14
312.1712 C20H24O3+ 2 312.172 -2.7
321.1492 C18H22FO4+ 2 321.1497 -1.34
322.1494 C21H22O3+ 1 322.1563 -21.5
327.1579 C20H23O4+ 2 327.1591 -3.73
339.1586 C18H24FO5+ 2 339.1602 -4.67
340.1646 C17[13]CH24FO5+ 1 340.1641 1.37
357.1692 C21H25O5+ 2 357.1697 -1.31
358.1741 C20[13]CH25O5+ 1 358.1736 1.43
375.1803 C21H27O6+ 1 375.1802 0.27
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
87.0429 376 72
121.0647 1068 205
133.0654 464 89
135.0803 728 139
137.0602 572 109
139.0736 396 76
143.086 664 127
147.0795 5052 969
148.0819 640 122
151.0748 456 87
155.0684 352 67
157.1003 524 100
159.0789 1448 277
161.0956 748 143
163.0739 376 72
169.0633 308 59
171.0796 2228 427
171.118 304 58
172.0838 500 95
173.0944 1060 203
175.0748 344 66
177.0897 300 57
179.083 372 71
183.0796 340 65
185.0946 1668 320
187.0734 2220 426
187.1136 424 81
195.0813 436 83
197.0948 1048 201
197.1308 352 67
198.1003 320 61
199.1096 1148 220
201.0898 428 82
205.1005 404 77
207.1141 408 78
209.0957 1304 250
210.1066 752 144
211.1121 1508 289
212.1162 400 76
213.0909 344 66
213.1264 1828 350
214.1293 336 64
215.1076 456 87
221.0958 948 181
221.1319 420 80
222.102 496 95
223.1113 2768 531
224.1178 932 178
225.1265 5204 999
226.1301 1308 251
227.1439 488 93
233.131 336 64
235.1121 1300 249
235.1464 412 79
237.1267 2076 398
238.1318 400 76
239.1032 516 99
239.142 1504 288
240.1479 376 72
241.1226 604 115
242.1211 304 58
243.1151 396 76
245.14 300 57
246.1023 480 92
247.1117 620 119
249.1268 1248 239
251.106 360 69
251.1421 1244 238
252.1474 300 57
253.1235 1072 205
253.1569 528 101
254.1221 356 68
259.1102 396 76
260.1215 744 142
261.1265 1616 310
262.1343 688 132
263.1421 2588 496
264.1484 516 99
265.1217 472 90
265.1585 972 186
267.138 444 85
271.1355 424 81
273.1288 636 122
275.1435 2284 438
276.1139 392 75
276.1468 544 104
277.1234 708 135
278.1257 320 61
279.1377 1336 256
280.1435 732 140
281.1532 1136 218
283.1704 560 107
285.1233 320 61
291.1359 1972 378
292.1439 368 70
293.1534 2484 476
294.1552 688 132
295.1347 420 80
297.1477 596 114
303.1382 1016 195
309.1462 1036 198
310.155 460 88
311.1645 1232 236
312.1712 612 117
321.1492 1964 377
322.1494 948 181
327.1579 488 93
339.1586 2212 424
340.1646 584 112
357.1692 3176 609
358.1741 884 169
375.1803 520 99
//
