ACCESSION: MSBNK-LCSB-LU023904
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 239
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7697
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7693
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 394.1792
CH$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$LINK: CHEMSPIDER
29046
AC$INSTRUMENT: Q Exactive 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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3128435.625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-05fs-1930000000-5b44b256b4c154c10dc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.17
55.0543 C4H7+ 1 55.0542 0.53
67.0542 C5H7+ 1 67.0542 0.15
69.0334 C4H5O+ 1 69.0335 -0.72
79.0541 C6H7+ 1 79.0542 -1.72
81.0699 C6H9+ 2 81.0699 0.5
83.0491 C5H7O+ 2 83.0491 -0.48
87.0442 C4H7O2+ 2 87.0441 1.18
91.0543 C7H7+ 2 91.0542 0.33
93.0701 C7H9+ 2 93.0699 2.09
95.0492 C6H7O+ 2 95.0491 0.5
95.0856 C7H11+ 2 95.0855 0.89
97.0646 C6H9O+ 2 97.0648 -2.04
105.0699 C8H9+ 2 105.0699 -0.11
107.0493 C7H7O+ 2 107.0491 1.91
107.0857 C8H11+ 2 107.0855 1.4
109.0649 C7H9O+ 2 109.0648 0.62
115.0392 C5H7O3+ 2 115.039 2.2
115.0542 C9H7+ 2 115.0542 0.11
117.0699 C9H9+ 2 117.0699 0.37
119.0856 C9H11+ 2 119.0855 0.3
121.0648 C8H9O+ 2 121.0648 0.44
123.0804 C8H11O+ 2 123.0804 0
125.0599 C7H9O2+ 2 125.0597 1.72
128.0622 C10H8+ 2 128.0621 1.01
129.07 C10H9+ 2 129.0699 0.79
131.0857 C10H11+ 2 131.0855 1.4
132.0568 C9H8O+ 2 132.057 -1.06
133.0647 C9H9O+ 2 133.0648 -0.92
135.0804 C9H11O+ 2 135.0804 0.05
137.06 C8H9O2+ 2 137.0597 2.27
141.0699 C11H9+ 2 141.0699 -0.13
142.0778 C11H10+ 2 142.0777 0.96
143.0855 C11H11+ 2 143.0855 0.12
145.0649 C10H9O+ 2 145.0648 0.53
145.1013 C11H13+ 2 145.1012 1.1
147.0806 C10H11O+ 2 147.0804 0.77
155.0854 C12H11+ 2 155.0855 -0.97
157.1015 C12H13+ 2 157.1012 2.19
158.0728 C11H10O+ 2 158.0726 1.09
159.0806 C11H11O+ 2 159.0804 0.72
161.0964 C11H13O+ 2 161.0961 1.7
165.0695 C13H9+ 2 165.0699 -2.03
167.0856 C13H11+ 2 167.0855 0.58
169.101 C13H13+ 2 169.1012 -1.28
171.0807 C12H11O+ 2 171.0804 1.31
173.0962 C12H13O+ 2 173.0961 0.36
178.0779 C14H10+ 2 178.0777 0.98
179.0858 C14H11+ 2 179.0855 1.33
180.093 C14H12+ 2 180.0934 -1.71
181.0652 C13H9O+ 2 181.0648 1.99
181.101 C14H13+ 2 181.1012 -1.09
182.0726 C13H10O+ 2 182.0726 0.07
183.0805 C13H11O+ 2 183.0804 0.34
185.0964 C13H13O+ 2 185.0961 1.78
190.0774 C15H10+ 2 190.0777 -1.35
191.0859 C15H11+ 2 191.0855 2.2
192.0933 C15H12+ 2 192.0934 -0.41
193.1014 C15H13+ 2 193.1012 1.04
195.0807 C14H11O+ 2 195.0804 1.28
195.1171 C15H15+ 2 195.1168 1.39
196.0885 C14H12O+ 2 196.0883 1.06
197.0962 C14H13O+ 2 197.0961 0.62
199.1121 C14H15O+ 2 199.1117 1.73
202.0779 C16H10+ 2 202.0777 0.9
203.0857 C16H11+ 2 203.0855 1
205.1011 C16H13+ 2 205.1012 -0.37
206.1091 C16H14+ 2 206.109 0.62
208.0884 C15H12O+ 2 208.0883 0.41
209.0964 C15H13O+ 2 209.0961 1.31
210.1044 C15H14O+ 2 210.1039 2.2
211.1118 C15H15O+ 2 211.1117 0.12
213.1279 C15H17O+ 2 213.1274 2.6
219.1165 C17H15+ 2 219.1168 -1.27
221.0962 C16H13O+ 2 221.0961 0.62
222.1044 C16H14O+ 2 222.1039 2.29
223.1123 C13H16FO2+ 2 223.1129 -2.48
224.1198 C16H16O+ 2 224.1196 1.16
225.1274 C16H17O+ 2 225.1274 -0.11
229.1 C18H13+ 2 229.1012 -5.25
233.0962 C17H13O+ 2 233.0961 0.4
234.1038 C17H14O+ 2 234.1039 -0.69
235.1119 C17H15O+ 2 235.1117 0.64
237.1274 C17H17O+ 2 237.1274 -0.03
245.096 C18H13O+ 2 245.0961 -0.48
246.104 C18H14O+ 2 246.1039 0.16
247.1119 C18H15O+ 2 247.1117 0.55
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
55.0179 10566 309
55.0543 2528.4 74
67.0542 3692.5 108
69.0334 5953.4 174
79.0541 5941.1 174
81.0699 6728.8 197
83.0491 2585.5 75
87.0442 2136 62
91.0543 11081.7 324
93.0701 7659.9 224
95.0492 9606.8 281
95.0856 2633.3 77
97.0646 1998.4 58
105.0699 13610.1 398
107.0493 2083.5 61
107.0857 3039.2 89
109.0649 6131.1 179
115.0392 1932.8 56
115.0542 2684.9 78
117.0699 3458.8 101
119.0856 7154.2 209
121.0648 26373.4 772
123.0804 2720.8 79
125.0599 2874.7 84
128.0622 5730 167
129.07 6929.4 203
131.0857 6160.8 180
132.0568 2968.8 87
133.0647 4236.8 124
135.0804 6344.3 185
137.06 2264.7 66
141.0699 3498.2 102
142.0778 5086.8 149
143.0855 10415.2 305
145.0649 11655.9 341
145.1013 2821.6 82
147.0806 34089.5 999
155.0854 7783.4 228
157.1015 3991.9 116
158.0728 7474.3 219
159.0806 14939.6 437
161.0964 2788.2 81
165.0695 3736.3 109
167.0856 5023.4 147
169.101 3492.1 102
171.0807 21113.4 618
173.0962 7457.6 218
178.0779 3953.6 115
179.0858 9458.2 277
180.093 4615.3 135
181.0652 3124.1 91
181.101 4416.9 129
182.0726 2966.4 86
183.0805 4892.4 143
185.0964 5935 173
190.0774 3363 98
191.0859 4454.2 130
192.0933 9854.9 288
193.1014 3400.3 99
195.0807 7817.8 229
195.1171 2272.7 66
196.0885 8192.6 240
197.0962 7406.5 217
199.1121 2077.1 60
202.0779 2033.4 59
203.0857 3557.7 104
205.1011 6280.7 184
206.1091 3100.5 90
208.0884 9859.8 288
209.0964 14410.4 422
210.1044 10788.1 316
211.1118 5949.3 174
213.1279 5176.3 151
219.1165 3040.6 89
221.0962 6208.5 181
222.1044 10622 311
223.1123 8925.2 261
224.1198 2260.9 66
225.1274 5559.7 162
229.1 2014.1 59
233.0962 6792.7 199
234.1038 3648.2 106
235.1119 5912.9 173
237.1274 3450.8 101
245.096 4464.8 130
246.104 3112.6 91
247.1119 4610.4 135
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