ACCESSION: MSBNK-Athens_Univ-AU240002
RECORD_TITLE: Triamcinolone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.382 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: splash10-0a70-0295000000-44d639d9ee6148dcc1a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0638 C8H9O+ 2 121.0648 -8.22
131.0833 C10H11+ 1 131.0855 -16.66
135.0782 C9H11O+ 1 135.0804 -16.66
137.0591 C8H9O2+ 2 137.0597 -4.09
141.0541 C7H9O3+ 2 141.0546 -3.69
143.0844 C11H11+ 2 143.0855 -7.73
147.0792 C10H11O+ 2 147.0804 -8.23
148.0841 C9[13]CH11O+ 1 148.0843 -1.76
151.0739 C9H11O2+ 2 151.0754 -9.9
153.0894 C9H13O2+ 2 153.091 -10.7
155.0677 C8H11O3+ 2 155.0703 -16.57
159.079 C11H11O+ 2 159.0804 -8.9
161.0605 C7H10FO3+ 2 161.0608 -1.93
161.0948 C11H13O+ 2 161.0961 -8.31
163.0741 C10H11O2+ 2 163.0754 -7.79
171.0786 C12H11O+ 2 171.0804 -10.68
171.1162 C13H15+ 2 171.1168 -3.82
172.0824 C11[13]CH11O+ 1 172.0843 -11.33
173.081 C8H13O4+ 2 173.0808 0.71
173.0942 C12H13O+ 2 173.0961 -10.78
179.0684 C10H11O3+ 2 179.0703 -10.35
183.0789 C13H11O+ 2 183.0804 -8.48
185.0946 C13H13O+ 2 185.0961 -8.25
186.1007 C12[13]CH13O+ 1 186.1 3.75
187.0739 C12H11O2+ 2 187.0754 -7.93
187.1122 C13H15O+ 2 187.1117 2.32
189.0902 C12H13O2+ 2 189.091 -4.23
197.0963 C14H13O+ 2 197.0961 0.88
197.1311 C15H17+ 2 197.1325 -7.06
199.1108 C14H15O+ 2 199.1117 -4.89
201.0894 C13H13O2+ 2 201.091 -8.12
203.1036 C13H15O2+ 2 203.1067 -15.19
209.0941 C15H13O+ 2 209.0961 -9.38
210.0992 C15H14O+ 1 210.1039 -22.61
211.1102 C15H15O+ 2 211.1117 -7.2
213.0912 C14H13O2+ 2 213.091 1.06
213.1258 C15H17O+ 2 213.1274 -7.38
214.1304 C14[13]CH17O+ 1 214.1313 -4.03
215.1435 C15H19O+ 2 215.143 1.93
221.0917 C16H13O+ 1 221.0961 -20.03
221.132 C17H17+ 2 221.1325 -2.18
223.1113 C16H15O+ 2 223.1117 -1.86
224.1176 C16H16O+ 2 224.1196 -8.87
225.1258 C16H17O+ 2 225.1274 -6.92
226.1306 C15[13]CH17O+ 1 226.1313 -3.29
227.1086 C12H16FO3+ 2 227.1078 3.43
227.1411 C16H19O+ 2 227.143 -8.7
235.1105 C17H15O+ 2 235.1117 -5.12
236.1134 C16[13]CH15O+ 1 236.1156 -9.31
237.127 C17H17O+ 2 237.1274 -1.55
238.1299 C16[13]CH17O+ 1 238.1313 -5.69
239.1036 C16H15O2+ 2 239.1067 -12.89
239.141 C17H19O+ 2 239.143 -8.7
240.1472 C16[13]CH19O+ 1 240.1469 1.13
241.1213 C16H17O2+ 2 241.1223 -4.38
242.1284 C16H18O2+ 2 242.1301 -7.24
243.1382 C16H19O2+ 2 243.138 0.95
247.1081 C18H15O+ 2 247.1117 -14.87
249.1265 C18H17O+ 2 249.1274 -3.44
250.1299 C18H18O+ 1 250.1352 -21.14
251.1057 C17H15O2+ 2 251.1067 -3.65
251.1412 C18H19O+ 2 251.143 -7.17
252.1462 C18H20O+ 2 252.1509 -18.64
253.122 C17H17O2+ 2 253.1223 -1.4
253.1575 C18H21O+ 2 253.1587 -4.55
255.1363 C17H19O2+ 2 255.138 -6.37
260.1157 C19H16O+ 2 260.1196 -14.84
261.1247 C19H17O+ 2 261.1274 -10.14
262.1328 C19H18O+ 2 262.1352 -9.38
263.142 C19H19O+ 2 263.143 -4.04
264.1467 C18[13]CH19O+ 1 264.1469 -0.89
265.1203 C18H17O2+ 2 265.1223 -7.73
265.1591 C19H21O+ 3 265.1587 1.44
267.1386 C15H20FO3+ 2 267.1391 -1.78
269.1553 C15H22FO3+ 2 269.1547 2.08
273.1273 C20H17O+ 3 273.1274 -0.17
275.1428 C20H19O+ 3 275.143 -0.8
276.1435 C19[13]CH19O+ 1 276.1469 -12.56
277.1227 C19H17O2+ 2 277.1223 1.38
277.1492 C13H22FO5+ 2 277.1446 16.83
278.1269 C19H18O2+ 2 278.1301 -11.55
279.1344 C19H19O2+ 2 279.138 -12.61
280.1429 C19H20O2+ 2 280.1458 -10.43
281.152 C19H21O2+ 2 281.1536 -5.57
282.1566 C18[13]CH21O2+ 1 282.1575 -3.18
283.1315 C18H19O3+ 2 283.1329 -4.73
283.1649 C19H23O2+ 2 283.1693 -15.44
291.1364 C20H19O2+ 2 291.138 -5.18
292.1389 C20H20O2+ 2 292.1458 -23.55
293.1522 C20H21O2+ 2 293.1536 -4.64
294.1551 C19[13]CH21O2+ 1 294.1575 -8.1
295.1337 C16H20FO4+ 2 295.134 -1.01
296.1395 C19H20O3+ 2 296.1407 -4.01
297.1482 C19H21O3+ 2 297.1485 -1.17
298.1499 C19H22O3+ 1 298.1563 -21.77
303.1374 C21H19O2+ 2 303.138 -1.67
304.1379 C20[13]CH19O2+ 1 304.1419 -12.87
309.1478 C20H21O3+ 2 309.1485 -2.36
310.1525 C19[13]CH21O3+ 1 310.1524 0.12
311.1626 C20H23O3+ 2 311.1642 -4.97
312.167 C20H24O3+ 2 312.172 -15.87
321.1478 C21H21O3+ 2 321.1485 -2.25
322.1515 C20[13]CH21O3+ 1 322.1524 -2.75
327.1577 C20H23O4+ 2 327.1591 -4.14
329.1735 C20H25O4+ 2 329.1747 -3.68
339.1583 C21H23O4+ 2 339.1591 -2.34
340.1632 C20[13]CH23O4+ 1 340.163 0.52
357.1681 C21H25O5+ 2 357.1697 -4.28
358.172 C20[13]CH25O5+ 1 358.1736 -4.22
359.1735 C21H24FO4+ 1 359.1653 22.88
375.1779 C21H27O6+ 1 375.1802 -6.1
376.1853 C20[13]CH27O6+ 1 376.1841 3.06
395.1856 C21H28FO6+ 1 395.1864 -2.03
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
121.0638 592 38
131.0833 364 23
135.0782 816 53
137.0591 816 53
141.0541 500 32
143.0844 432 28
147.0792 3864 251
148.0841 668 43
151.0739 696 45
153.0894 336 21
155.0677 728 47
159.079 656 42
161.0605 308 20
161.0948 816 53
163.0741 392 25
171.0786 1792 116
171.1162 352 22
172.0824 304 19
173.081 508 33
173.0942 688 44
179.0684 552 35
183.0789 372 24
185.0946 2084 135
186.1007 480 31
187.0739 1700 110
187.1122 320 20
189.0902 384 25
197.0963 1108 72
197.1311 372 24
199.1108 996 64
201.0894 508 33
203.1036 508 33
209.0941 772 50
210.0992 344 22
211.1102 1128 73
213.0912 516 33
213.1258 2876 187
214.1304 520 33
215.1435 500 32
221.0917 336 21
221.132 372 24
223.1113 2764 180
224.1176 1744 113
225.1258 10164 662
226.1306 2604 169
227.1086 460 29
227.1411 576 37
235.1105 1752 114
236.1134 432 28
237.127 5160 336
238.1299 1136 74
239.1036 500 32
239.141 2024 131
240.1472 344 22
241.1213 1192 77
242.1284 388 25
243.1382 436 28
247.1081 380 24
249.1265 1044 68
250.1299 396 25
251.1057 336 21
251.1412 1284 83
252.1462 412 26
253.122 1460 95
253.1575 756 49
255.1363 992 64
260.1157 336 21
261.1247 1716 111
262.1328 1024 66
263.142 2780 181
264.1467 452 29
265.1203 564 36
265.1591 996 64
267.1386 608 39
269.1553 304 19
273.1273 380 24
275.1428 2576 167
276.1435 716 46
277.1227 1104 71
277.1492 308 20
278.1269 356 23
279.1344 1892 123
280.1429 1172 76
281.152 2324 151
282.1566 636 41
283.1315 368 23
283.1649 452 29
291.1364 936 61
292.1389 368 23
293.1522 3776 246
294.1551 1024 66
295.1337 872 56
296.1395 588 38
297.1482 688 44
298.1499 316 20
303.1374 2164 141
304.1379 544 35
309.1478 1708 111
310.1525 424 27
311.1626 1996 130
312.167 752 49
321.1478 5100 332
322.1515 1440 93
327.1577 780 50
329.1735 540 35
339.1583 6844 446
340.1632 1840 119
357.1681 15324 999
358.172 3952 257
359.1735 720 46
375.1779 3624 236
376.1853 728 47
395.1856 624 40
//
