ACCESSION: MSBNK-CASMI_2016-SM873501
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8735
CH$NAME: Triamcinolone
CH$NAME: 9-Fluoro-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione
CH$NAME: 9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27FO6
CH$EXACT_MASS: 394.17917
CH$SMILES: CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO
CH$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
CH$LINK: CAS
124-94-7
CH$LINK: PUBCHEM
CID:5544
CH$LINK: INCHIKEY
GFNANZIMVAIWHM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5343
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.040 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 395.1863
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05dj-1796000000-9f348b03b37624d18d74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.13
55.0181 C3H3O+ 1 55.0178 4.11
55.0544 C4H7+ 1 55.0542 3.05
57.0336 C3H5O+ 1 57.0335 1.56
59.0493 C3H7O+ 1 59.0491 1.99
67.0543 C5H7+ 1 67.0542 1.18
69.0336 C4H5O+ 1 69.0335 0.96
69.07 C5H9+ 1 69.0699 1.17
71.0492 C4H7O+ 1 71.0491 0.55
73.0284 C3H5O2+ 1 73.0284 -0.22
77.0386 C6H5+ 1 77.0386 0.72
79.0542 C6H7+ 1 79.0542 0.05
81.0334 C5H5O+ 1 81.0335 -1.22
81.0699 C6H9+ 1 81.0699 0.09
83.0491 C5H7O+ 1 83.0491 -0.85
85.0649 C5H9O+ 1 85.0648 1.48
87.044 C4H7O2+ 1 87.0441 -0.2
91.0542 C7H7+ 1 91.0542 -0.09
93.0699 C7H9+ 1 93.0699 -0.2
95.0491 C6H7O+ 1 95.0491 -0.21
95.0855 C7H11+ 1 95.0855 -0.29
97.0285 C5H5O2+ 1 97.0284 0.97
97.0648 C6H9O+ 1 97.0648 0.5
99.0439 C5H7O2+ 1 99.0441 -1.28
103.0543 C8H7+ 1 103.0542 1.09
105.0699 C8H9+ 1 105.0699 0.12
107.0492 C7H7O+ 1 107.0491 0.63
107.0855 C8H11+ 1 107.0855 0.13
109.0648 C7H9O+ 1 109.0648 0.07
111.0439 C6H7O2+ 1 111.0441 -1.01
111.0804 C7H11O+ 1 111.0804 0.02
113.0597 C6H9O2+ 1 113.0597 -0.37
115.039 C5H7O3+ 1 115.039 0.31
115.0542 C9H7+ 1 115.0542 0.01
117.0545 C5H9O3+ 1 117.0546 -0.72
117.0699 C9H9+ 1 117.0699 0.6
119.049 C8H7O+ 1 119.0491 -1.12
119.0855 C9H11+ 1 119.0855 -0.36
121.0648 C8H9O+ 1 121.0648 -0.21
123.0443 C7H7O2+ 1 123.0441 1.68
123.0804 C8H11O+ 1 123.0804 -0.06
125.0597 C7H9O2+ 1 125.0597 -0.23
127.0389 C6H7O3+ 1 127.039 -0.51
127.0753 C7H11O2+ 1 127.0754 -0.58
128.0619 C10H8+ 1 128.0621 -1.02
129.0699 C10H9+ 1 129.0699 0.4
131.0855 C10H11+ 1 131.0855 0.13
132.0569 C9H8O+ 1 132.057 -0.51
133.0648 C9H9O+ 1 133.0648 0.28
133.1011 C10H13+ 1 133.1012 -0.58
135.0804 C9H11O+ 1 135.0804 -0.31
137.0597 C8H9O2+ 1 137.0597 -0.19
139.0753 C8H11O2+ 1 139.0754 -0.69
141.0547 C7H9O3+ 1 141.0546 0.8
141.0697 C11H9+ 1 141.0699 -1.13
142.0777 C11H10+ 1 142.0777 0.01
143.0855 C11H11+ 1 143.0855 -0.37
144.0569 C10H8O+ 1 144.057 -0.68
145.0647 C10H9O+ 1 145.0648 -0.41
145.1008 C11H13+ 1 145.1012 -2.78
146.0726 C10H10O+ 1 146.0726 -0.35
147.0804 C10H11O+ 1 147.0804 -0.42
149.0598 C9H9O2+ 1 149.0597 0.85
151.0389 C8H7O3+ 1 151.039 -0.15
151.0753 C9H11O2+ 1 151.0754 -0.1
153.0548 C8H9O3+ 1 153.0546 1.21
153.0699 C12H9+ 1 153.0699 0.03
153.091 C9H13O2+ 1 153.091 0.06
155.0605 C10H7N2+ 1 155.0604 0.51
155.0701 C8H11O3+ 1 155.0703 -1.32
155.0854 C12H11+ 1 155.0855 -0.71
156.0932 C12H12+ 1 156.0934 -0.88
157.0648 C11H9O+ 1 157.0648 0.08
157.1011 C12H13+ 1 157.1012 -0.65
158.0726 C11H10O+ 1 158.0726 -0.19
159.0804 C11H11O+ 1 159.0804 -0.26
160.0883 C11H12O+ 1 160.0883 0.14
161.0597 C10H9O2+ 1 161.0597 -0.25
161.0961 C11H13O+ 1 161.0961 -0.21
163.0754 C10H11O2+ 1 163.0754 0.45
165.0546 C9H9O3+ 1 165.0546 -0.2
165.07 C13H9+ 1 165.0699 0.74
165.0912 C10H13O2+ 1 165.091 1.23
166.0778 C13H10+ 1 166.0777 0.85
167.0703 C9H11O3+ 1 167.0703 -0.06
167.0855 C13H11+ 1 167.0855 0.14
168.0929 C13H12+ 1 168.0934 -2.75
169.0648 C12H9O+ 1 169.0648 -0.13
169.1011 C13H13+ 1 169.1012 -0.54
170.0724 C12H10O+ 1 170.0726 -1.18
171.0804 C12H11O+ 1 171.0804 -0.35
171.1168 C13H15+ 1 171.1168 -0.04
172.0883 C12H12O+ 1 172.0883 0.12
173.0807 C8H13O4+ 1 173.0808 -0.58
173.0961 C12H13O+ 1 173.0961 0.05
175.0754 C11H11O2+ 1 175.0754 0.14
177.0912 C11H13O2+ 1 177.091 1.21
178.0777 C14H10+ 1 178.0777 -0.26
179.0703 C10H11O3+ 1 179.0703 0.26
179.0856 C14H11+ 1 179.0855 0.19
180.0933 C14H12+ 1 180.0934 -0.38
181.0646 C13H9O+ 1 181.0648 -1.07
181.101 C14H13+ 1 181.1012 -1.03
182.0726 C13H10O+ 1 182.0726 -0.21
182.1091 C14H14+ 1 182.109 0.42
183.0805 C13H11O+ 1 183.0804 0.23
183.1168 C14H15+ 1 183.1168 -0.32
184.0884 C13H12O+ 1 184.0883 0.91
185.0961 C13H13O+ 1 185.0961 0.1
187.0754 C12H11O2+ 1 187.0754 0.02
187.1116 C13H15O+ 1 187.1117 -0.92
189.0707 C12H10FO+ 2 189.071 -1.81
189.0909 C12H13O2+ 1 189.091 -0.42
190.0778 C15H10+ 1 190.0777 0.54
191.0857 C15H11+ 1 191.0855 0.88
192.0932 C15H12+ 1 192.0934 -1.01
193.0862 C11H13O3+ 2 193.0859 1.53
193.1011 C15H13+ 1 193.1012 -0.27
194.0727 C14H10O+ 1 194.0726 0.42
194.1094 C15H14+ 2 194.109 2.26
195.0805 C14H11O+ 1 195.0804 0.52
195.1169 C15H15+ 1 195.1168 0.39
196.0882 C14H12O+ 1 196.0883 -0.4
197.0809 C10H13O4+ 1 197.0808 0.23
197.0961 C14H13O+ 1 197.0961 -0.14
197.1322 C15H17+ 1 197.1325 -1.58
198.1039 C14H14O+ 1 198.1039 0.11
199.0752 C13H11O2+ 1 199.0754 -0.9
199.1118 C14H15O+ 1 199.1117 0.05
201.091 C13H13O2+ 1 201.091 0.14
202.0773 C16H10+ 1 202.0777 -1.9
203.0855 C16H11+ 1 203.0855 -0.06
203.1069 C13H15O2+ 2 203.1067 1.38
204.0933 C16H12+ 1 204.0934 -0.04
205.1012 C16H13+ 1 205.1012 -0.01
206.0729 C15H10O+ 2 206.0726 1.16
206.1089 C16H14+ 1 206.109 -0.51
207.0803 C15H11O+ 1 207.0804 -0.44
207.1168 C16H15+ 1 207.1168 0.03
208.0882 C15H12O+ 1 208.0883 -0.49
209.0961 C15H13O+ 1 209.0961 -0.03
209.1324 C16H17+ 1 209.1325 -0.36
210.1039 C15H14O+ 1 210.1039 -0.08
211.1117 C15H15O+ 1 211.1117 -0.05
212.1194 C15H16O+ 1 212.1196 -0.67
213.0911 C14H13O2+ 2 213.091 0.47
213.1273 C15H17O+ 1 213.1274 -0.29
215.0857 C17H11+ 2 215.0855 0.71
215.1067 C14H15O2+ 1 215.1067 0.16
215.1433 C15H19O+ 2 215.143 1.32
216.0938 C17H12+ 2 216.0934 2.07
217.1011 C17H13+ 1 217.1012 -0.45
218.0726 C16H10O+ 1 218.0726 -0.17
218.109 C17H14+ 1 218.109 -0.07
219.0803 C16H11O+ 1 219.0804 -0.63
219.117 C17H15+ 2 219.1168 0.65
220.0879 C16H12O+ 1 220.0883 -1.65
221.0961 C16H13O+ 1 221.0961 -0.03
221.1324 C17H17+ 1 221.1325 -0.2
222.1039 C16H14O+ 1 222.1039 0
223.1117 C16H15O+ 1 223.1117 -0.18
224.1196 C16H16O+ 1 224.1196 0.05
225.1273 C16H17O+ 1 225.1274 -0.27
226.0984 C15H14O2+ 1 226.0988 -1.89
226.1347 C16H18O+ 1 226.1352 -2.2
227.0855 C18H11+ 1 227.0855 -0.2
227.1065 C15H15O2+ 1 227.1067 -0.79
227.1431 C16H19O+ 2 227.143 0.25
228.093 C18H12+ 1 228.0934 -1.44
229.1009 C18H13+ 1 229.1012 -1.08
230.1096 C18H14+ 2 230.109 2.4
231.0805 C17H11O+ 2 231.0804 0.2
231.1168 C18H15+ 1 231.1168 -0.16
232.088 C17H12O+ 1 232.0883 -1.35
232.1245 C18H16+ 1 232.1247 -0.73
233.096 C17H13O+ 1 233.0961 -0.21
233.1322 C18H17+ 1 233.1325 -1.23
234.1038 C17H14O+ 1 234.1039 -0.38
235.1117 C17H15O+ 1 235.1117 -0.16
236.1194 C17H16O+ 1 236.1196 -0.91
237.091 C16H13O2+ 1 237.091 -0.2
237.1274 C17H17O+ 2 237.1274 -0.11
238.0987 C16H14O2+ 1 238.0988 -0.37
239.1067 C16H15O2+ 2 239.1067 0.17
239.143 C17H19O+ 2 239.143 -0.06
241.1016 C19H13+ 2 241.1012 1.59
241.1223 C16H17O2+ 2 241.1223 0.15
241.1583 C17H21O+ 1 241.1587 -1.53
242.1089 C19H14+ 1 242.109 -0.41
243.1037 C12H16FO4+ 1 243.1027 4.13
243.1167 C19H15+ 1 243.1168 -0.32
243.1378 C16H19O2+ 1 243.138 -0.49
245.0962 C18H13O+ 2 245.0961 0.57
245.1324 C19H17+ 1 245.1325 -0.46
246.104 C18H14O+ 2 246.1039 0.22
247.112 C18H15O+ 2 247.1117 1.11
247.1485 C19H19+ 2 247.1481 1.32
248.1196 C18H16O+ 2 248.1196 0.02
249.1273 C18H17O+ 2 249.1274 -0.2
250.1353 C18H18O+ 2 250.1352 0.37
251.1068 C17H15O2+ 2 251.1067 0.73
251.143 C18H19O+ 2 251.143 -0.09
252.114 C17H16O2+ 1 252.1145 -1.73
252.151 C18H20O+ 2 252.1509 0.42
253.1222 C17H17O2+ 2 253.1223 -0.37
253.1588 C18H21O+ 2 253.1587 0.44
255.1176 C17H16FO+ 2 255.118 -1.59
255.1379 C17H19O2+ 2 255.138 -0.15
257.1324 C20H17+ 2 257.1325 -0.18
258.1039 C19H14O+ 2 258.1039 -0.18
259.1119 C19H15O+ 2 259.1117 0.6
260.1195 C19H16O+ 2 260.1196 -0.37
260.1326 C15H17FN2O+ 1 260.1319 2.49
261.0914 C18H13O2+ 2 261.091 1.49
261.1274 C19H17O+ 2 261.1274 0.06
262.0991 C18H14O2+ 2 262.0988 0.87
262.1351 C19H18O+ 2 262.1352 -0.33
263.1068 C18H15O2+ 2 263.1067 0.71
263.143 C19H19O+ 2 263.143 -0.13
264.1141 C18H16O2+ 1 264.1145 -1.41
265.1224 C18H17O2+ 2 265.1223 0.17
265.1587 C19H21O+ 2 265.1587 0.03
267.1382 C18H19O2+ 2 267.138 0.9
269.1174 C17H17O3+ 2 269.1172 0.62
269.1537 C18H21O2+ 2 269.1536 0.25
270.1033 C20H14O+ 1 270.1039 -2.2
271.1327 C17H19O3+ 2 271.1329 -0.46
273.1273 C20H17O+ 2 273.1274 -0.16
275.143 C20H19O+ 2 275.143 -0.22
276.1149 C19H16O2+ 2 276.1145 1.65
277.1225 C19H17O2+ 2 277.1223 0.62
277.158 C20H21O+ 1 277.1587 -2.39
278.1302 C19H18O2+ 2 278.1301 0.14
279.102 C18H15O3+ 2 279.1016 1.67
279.138 C19H19O2+ 2 279.138 0.11
280.1457 C19H20O2+ 2 280.1458 -0.37
281.1173 C18H17O3+ 2 281.1172 0.28
281.1536 C19H21O2+ 2 281.1536 0.14
283.1335 C15H20FO4+ 2 283.134 -1.89
283.1501 C19H20FO+ 1 283.1493 2.76
283.1694 C19H23O2+ 2 283.1693 0.5
285.1278 C21H17O+ 2 285.1274 1.57
285.1483 C18H21O3+ 2 285.1485 -0.93
288.1145 C20H16O2+ 2 288.1145 0.1
290.1297 C20H18O2+ 1 290.1301 -1.55
291.1379 C20H19O2+ 2 291.138 -0.32
293.1536 C20H21O2+ 2 293.1536 -0.07
295.1331 C19H19O3+ 2 295.1329 0.61
297.1486 C19H21O3+ 2 297.1485 0.33
303.1381 C21H19O2+ 2 303.138 0.38
308.1417 C17H21FO4+ 2 308.1418 -0.41
309.1485 C20H21O3+ 2 309.1485 0
311.1641 C20H23O3+ 2 311.1642 -0.36
313.1443 C16H22FO5+ 2 313.1446 -0.74
315.1221 C18H19O5+ 1 315.1227 -1.89
321.1486 C21H21O3+ 2 321.1485 0.17
327.1591 C20H23O4+ 2 327.1591 0.18
329.156 C20H22FO3+ 1 329.1547 3.72
329.1744 C20H25O4+ 2 329.1747 -1
339.1592 C21H23O4+ 2 339.1591 0.33
341.1552 C21H22FO3+ 1 341.1547 1.24
345.1698 C20H25O5+ 2 345.1697 0.51
357.1696 C21H25O5+ 2 357.1697 -0.05
359.1651 C21H24FO4+ 1 359.1653 -0.62
375.1803 C21H27O6+ 1 375.1802 0.25
377.1762 C21H26FO5+ 1 377.1759 0.91
395.1866 C21H28FO6+ 1 395.1864 0.45
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
53.0388 13442.5 2
55.0181 128861 23
55.0544 15452.2 2
57.0336 15900.7 2
59.0493 57005.6 10
67.0543 115842.7 21
69.0336 292052.2 54
69.07 55903.1 10
71.0492 122498.8 22
73.0284 22748.5 4
77.0386 11295 2
79.0542 164975.1 30
81.0334 106185.5 19
81.0699 206110.2 38
83.0491 140997.3 26
85.0649 19926.2 3
87.044 409486.3 76
91.0542 264632.1 49
93.0699 338736.4 62
95.0491 249906 46
95.0855 173949 32
97.0285 50833.8 9
97.0648 121139.9 22
99.0439 140938.2 26
103.0543 16242.2 3
105.0699 484722 90
107.0492 110709.5 20
107.0855 143101.3 26
109.0648 373424.2 69
111.0439 127452.2 23
111.0804 18298.5 3
113.0597 125014 23
115.039 74368.5 13
115.0542 30768.7 5
117.0545 21605.8 4
117.0699 172147.2 31
119.049 28047.4 5
119.0855 250108.9 46
121.0648 1248257.8 231
123.0443 92156.9 17
123.0804 111331.6 20
125.0597 183067.8 34
127.0389 20715.1 3
127.0753 19955.3 3
128.0619 142321 26
129.0699 131349.2 24
131.0855 168581.4 31
132.0569 19280.7 3
133.0648 215948.2 40
133.1011 22719.8 4
135.0804 405961.9 75
137.0597 332052.6 61
139.0753 85460 15
141.0547 103213.5 19
141.0697 96415.3 17
142.0777 69730.2 12
143.0855 522795.2 97
144.0569 18860.6 3
145.0647 417144.5 77
145.1008 87796.2 16
146.0726 27957.2 5
147.0804 2893321.8 537
149.0598 93885.3 17
151.0389 28731.7 5
151.0753 162520.8 30
153.0548 28691.2 5
153.0699 26531 4
153.091 72706 13
155.0605 15837.4 2
155.0701 153857.2 28
155.0854 193831.2 36
156.0932 16951.1 3
157.0648 68006.5 12
157.1011 168241 31
158.0726 137394 25
159.0804 842848.1 156
160.0883 17230.2 3
161.0597 95081.5 17
161.0961 409967.2 76
163.0754 177757.5 33
165.0546 13017.4 2
165.07 70106.9 13
165.0912 13338.4 2
166.0778 27685.2 5
167.0703 55770.4 10
167.0855 67555.9 12
168.0929 13904.5 2
169.0648 184597.6 34
169.1011 99691 18
170.0724 52906.4 9
171.0804 1519972.9 282
171.1168 98771.6 18
172.0883 23382.3 4
173.0807 78359.8 14
173.0961 501297.9 93
175.0754 388272.2 72
177.0912 14809 2
178.0777 78879.8 14
179.0703 66644.9 12
179.0856 151528.8 28
180.0933 78979.3 14
181.0646 28869.9 5
181.101 130782.1 24
182.0726 56305.1 10
182.1091 47182.1 8
183.0805 236762.4 44
183.1168 67611.8 12
184.0884 51661.3 9
185.0961 747421.9 138
187.0754 1024616.1 190
187.1116 185151.1 34
189.0707 25393 4
189.0909 92631 17
190.0778 73968.4 13
191.0857 123234.8 22
192.0932 161032.1 29
193.0862 14272.1 2
193.1011 169729.2 31
194.0727 55657.5 10
194.1094 12544.6 2
195.0805 253653.6 47
195.1169 186782 34
196.0882 193639.5 35
197.0809 67966.6 12
197.0961 546194 101
197.1322 98351.9 18
198.1039 67134.4 12
199.0752 24264.8 4
199.1118 356580.2 66
201.091 75202.3 13
202.0773 46818.7 8
203.0855 60286.5 11
203.1069 30498.8 5
204.0933 60255.5 11
205.1012 180234.5 33
206.0729 19961.2 3
206.1089 132359.6 24
207.0803 17685.1 3
207.1168 293387.8 54
208.0882 282453 52
209.0961 702235.6 130
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//