ACCESSION: MSBNK-LCSB-LU023903
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 45; 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 7704
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7701
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 2505973.5
MS$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$SPLASH: splash10-00dj-1960000000-223d3e27b7842d6a2073
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.1
69.0334 C4H5O+ 1 69.0335 -1.49
81.0699 C6H9+ 2 81.0699 0.88
83.0494 C5H7O+ 2 83.0491 3.01
87.0441 C4H7O2+ 2 87.0441 0.66
91.0544 C7H7+ 2 91.0542 1.84
93.0699 C7H9+ 2 93.0699 -0.04
95.0492 C6H7O+ 2 95.0491 0.26
95.0856 C7H11+ 2 95.0855 0.89
97.0649 C6H9O+ 2 97.0648 1.41
101.0235 C4H5O3+ 2 101.0233 1.59
105.0699 C8H9+ 2 105.0699 0.4
107.0856 C8H11+ 2 107.0855 0.26
109.0649 C7H9O+ 2 109.0648 0.9
115.0393 C5H7O3+ 2 115.039 2.47
119.0856 C9H11+ 2 119.0855 1.01
121.0648 C8H9O+ 2 121.0648 0.44
123.0442 C7H7O2+ 2 123.0441 1
123.0804 C8H11O+ 2 123.0804 0.06
125.06 C7H9O2+ 2 125.0597 1.96
128.0624 C10H8+ 2 128.0621 2.44
131.0855 C10H11+ 2 131.0855 0.01
133.065 C9H9O+ 2 133.0648 1.26
135.0804 C9H11O+ 2 135.0804 -0.63
137.0598 C8H9O2+ 2 137.0597 0.6
143.0856 C11H11+ 2 143.0855 0.66
145.0649 C10H9O+ 2 145.0648 0.74
147.0805 C10H11O+ 2 147.0804 0.56
155.0856 C12H11+ 2 155.0855 0.61
157.1015 C12H13+ 2 157.1012 2.09
159.0807 C11H11O+ 2 159.0804 1.78
161.0961 C11H13O+ 2 161.0961 -0.2
171.0806 C12H11O+ 2 171.0804 1.14
171.117 C13H15+ 2 171.1168 0.91
173.0962 C12H13O+ 2 173.0961 0.45
179.0854 C14H11+ 2 179.0855 -0.46
180.0938 C14H12+ 2 180.0934 2.36
181.1015 C14H13+ 2 181.1012 1.78
183.0802 C13H11O+ 2 183.0804 -1.57
185.0962 C13H13O+ 2 185.0961 0.63
187.0756 C12H11O2+ 2 187.0754 1.36
191.0857 C15H11+ 2 191.0855 1.16
192.0934 C15H12+ 2 192.0934 0.22
193.1012 C15H13+ 2 193.1012 0.32
195.0809 C14H11O+ 2 195.0804 2.45
195.1172 C15H15+ 2 195.1168 2.01
197.096 C14H13O+ 2 197.0961 -0.47
197.1327 C15H17+ 2 197.1325 0.96
199.1119 C14H15O+ 2 199.1117 0.59
205.1017 C16H13+ 2 205.1012 2.45
206.1094 C16H14+ 2 206.109 1.88
207.1169 C16H15+ 2 207.1168 0.42
208.0883 C15H12O+ 2 208.0883 0.12
209.0963 C15H13O+ 2 209.0961 0.94
210.1039 C15H14O+ 2 210.1039 0.02
213.1275 C15H17O+ 2 213.1274 0.6
219.1168 C17H15+ 2 219.1168 -0.23
221.0961 C16H13O+ 2 221.0961 -0.07
221.1326 C17H17+ 2 221.1325 0.72
222.1038 C16H14O+ 2 222.1039 -0.39
223.1119 C16H15O+ 2 223.1117 0.8
224.1199 C16H16O+ 2 224.1196 1.64
225.1276 C16H17O+ 2 225.1274 0.98
233.096 C17H13O+ 2 233.0961 -0.19
234.1034 C17H14O+ 2 234.1039 -2.06
237.1276 C17H17O+ 2 237.1274 0.87
239.1433 C17H19O+ 2 239.143 0.91
246.104 C18H14O+ 2 246.1039 0.47
247.1117 C18H15O+ 2 247.1117 -0.06
249.1276 C18H17O+ 2 249.1274 1.02
251.1433 C18H19O+ 2 251.143 1.18
253.1227 C17H17O2+ 2 253.1223 1.55
260.1195 C19H16O+ 2 260.1196 -0.1
261.1278 C19H17O+ 2 261.1274 1.38
262.1352 C19H18O+ 2 262.1352 -0.06
263.143 C19H19O+ 2 263.143 -0.09
265.158 C19H21O+ 2 265.1587 -2.47
275.1428 C20H19O+ 2 275.143 -0.77
280.1457 C19H20O2+ 2 280.1458 -0.37
291.1384 C20H19O2+ 2 291.138 1.65
293.1539 C20H21O2+ 2 293.1536 1.15
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0179 9070.4 214
69.0334 5399.4 127
81.0699 4888.8 115
83.0494 1934.5 45
87.0441 4284.6 101
91.0544 3844.4 91
93.0699 6666.4 157
95.0492 7269.4 172
95.0856 4462.9 105
97.0649 2791.1 66
101.0235 2766.9 65
105.0699 11183.5 264
107.0856 2219.8 52
109.0649 6305.8 149
115.0393 2417 57
119.0856 4002.2 94
121.0648 26689 632
123.0442 4449.7 105
123.0804 3053.5 72
125.06 5641.1 133
128.0624 2381.6 56
131.0855 6560.1 155
133.065 6074.2 143
135.0804 7381.7 174
137.0598 4695.5 111
143.0856 9681.3 229
145.0649 7017.6 166
147.0805 42174.6 999
155.0856 4295.7 101
157.1015 4257.1 100
159.0807 16745.8 396
161.0961 6181.7 146
171.0806 26966.2 638
171.117 3667.1 86
173.0962 12121.7 287
179.0854 3093.5 73
180.0938 1878.1 44
181.1015 4411.9 104
183.0802 3216.8 76
185.0962 9298.4 220
187.0756 8015.9 189
191.0857 1787.2 42
192.0934 4507 106
193.1012 3050.4 72
195.0809 4301.4 101
195.1172 4713.9 111
197.096 12591 298
197.1327 6159.3 145
199.1119 6129.8 145
205.1017 4524.8 107
206.1094 4664.9 110
207.1169 10630.9 251
208.0883 7001 165
209.0963 12598.3 298
210.1039 8067.7 191
213.1275 12884.3 305
219.1168 4284.7 101
221.0961 5776.8 136
221.1326 4012.2 95
222.1038 6809.6 161
223.1119 17485.2 414
224.1199 9801.4 232
225.1276 27745.4 657
233.096 2687.5 63
234.1034 2407.2 57
237.1276 18802.2 445
239.1433 8052.9 190
246.104 2786.7 66
247.1117 3374.9 79
249.1276 4346.4 102
251.1433 4090.6 96
253.1227 2479.4 58
260.1195 5221.4 123
261.1278 6324.9 149
262.1352 4584 108
263.143 7145.7 169
265.158 2358.1 55
275.1428 5614.6 132
280.1457 4695.1 111
291.1384 1984.3 47
293.1539 2354 55
//
