ACCESSION: MSBNK-LCSB-LU063706
RECORD_TITLE: Triamcinolone acetonide; LC-ESI-QFT; MS2; CE: 90; 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 637
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8700
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8699
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triamcinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2105
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS
76-25-5
CH$LINK: CHEBI
71418
CH$LINK: KEGG
C08183
CH$LINK: PUBCHEM
CID:6436
CH$LINK: INCHIKEY
YNDXUCZADRHECN-JNQJZLCISA-N
CH$LINK: CHEMSPIDER
6196
AC$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 90
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$CHROMATOGRAPHY: RETENTION_TIME 16.761 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4094173.4375
MS$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$SPLASH: splash10-00mo-3920000000-fd30d9b7164bcd7d35cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.04
53.0386 C4H5+ 1 53.0386 0.15
55.0179 C3H3O+ 1 55.0178 0.6
55.0543 C4H7+ 1 55.0542 1.62
59.0492 C3H7O+ 1 59.0491 1.5
65.0385 C5H5+ 1 65.0386 -1.31
67.0542 C5H7+ 1 67.0542 0.21
69.0334 C4H5O+ 1 69.0335 -0.76
77.0385 C6H5+ 1 77.0386 -1.03
79.0543 C6H7+ 2 79.0542 0.37
81.0335 C5H5O+ 2 81.0335 -0.16
81.0699 C6H9+ 2 81.0699 0.68
83.0489 C5H7O+ 1 83.0491 -3.18
91.0543 C7H7+ 2 91.0542 0.77
93.07 C7H9+ 2 93.0699 1.62
95.0492 C6H7O+ 2 95.0491 0.42
95.0856 C7H11+ 2 95.0855 1.22
97.0646 C6H9O+ 2 97.0648 -1.82
103.0543 C8H7+ 2 103.0542 0.81
105.07 C8H9+ 2 105.0699 0.94
107.0492 C7H7O+ 2 107.0491 0.5
109.0648 C7H9O+ 2 109.0648 0.35
111.0805 C7H11O+ 2 111.0804 0.42
115.0543 C9H7+ 2 115.0542 0.78
116.062 C9H8+ 2 116.0621 -0.44
117.07 C9H9+ 2 117.0699 0.71
119.0857 C9H11+ 2 119.0855 1.21
121.0649 C8H9O+ 2 121.0648 0.57
128.0622 C10H8+ 2 128.0621 0.78
129.0701 C10H9+ 2 129.0699 1.39
130.0777 C10H10+ 2 130.0777 -0.13
131.0494 C9H7O+ 2 131.0491 2.06
131.0857 C10H11+ 2 131.0855 1.64
132.0571 C9H8O+ 2 132.057 0.91
133.065 C9H9O+ 2 133.0648 1.61
133.1008 C10H13+ 2 133.1012 -2.81
141.07 C11H9+ 2 141.0699 0.63
142.0779 C11H10+ 2 142.0777 1.29
143.0857 C11H11+ 2 143.0855 1.19
144.057 C10H8O+ 2 144.057 0.41
145.0649 C10H9O+ 2 145.0648 0.85
145.1013 C11H13+ 2 145.1012 1.11
146.0725 C10H10O+ 2 146.0726 -0.92
147.0803 C10H11O+ 2 147.0804 -0.79
152.0622 C12H8+ 2 152.0621 0.87
153.0701 C12H9+ 2 153.0699 1.19
154.0782 C12H10+ 2 154.0777 3.18
155.0857 C12H11+ 2 155.0855 0.82
156.0571 C11H8O+ 2 156.057 0.7
157.0649 C11H9O+ 2 157.0648 0.62
157.1012 C12H13+ 2 157.1012 -0.02
158.0728 C11H10O+ 2 158.0726 1.31
159.0807 C11H11O+ 2 159.0804 1.61
165.07 C13H9+ 2 165.0699 0.68
166.0778 C13H10+ 2 166.0777 0.6
167.0856 C13H11+ 2 167.0855 0.16
168.0571 C12H8O+ 2 168.057 0.77
169.065 C12H9O+ 2 169.0648 1.32
169.1015 C13H13+ 2 169.1012 1.63
170.0729 C12H10O+ 2 170.0726 1.6
171.0805 C12H11O+ 2 171.0804 0.54
173.0959 C12H13O+ 2 173.0961 -0.93
178.0778 C14H10+ 2 178.0777 0.83
179.0857 C14H11+ 2 179.0855 1.01
180.0932 C14H12+ 2 180.0934 -0.59
181.0649 C13H9O+ 2 181.0648 0.49
181.101 C14H13+ 2 181.1012 -0.74
182.0724 C13H10O+ 2 182.0726 -1.09
183.0801 C13H11O+ 2 183.0804 -2.07
184.088 C13H12O+ 2 184.0883 -1.21
189.0698 C15H9+ 2 189.0699 -0.57
190.0779 C15H10+ 2 190.0777 1.06
191.0857 C15H11+ 2 191.0855 1.08
192.0936 C15H12+ 2 192.0934 1.25
193.1013 C15H13+ 2 193.1012 0.48
194.0727 C14H10O+ 2 194.0726 0.31
195.0807 C14H11O+ 2 195.0804 1.35
196.0882 C14H12O+ 2 196.0883 -0.35
197.0961 C14H13O+ 2 197.0961 -0.09
202.078 C16H10+ 2 202.0777 1.5
203.086 C16H11+ 2 203.0855 2.34
204.0935 C16H12+ 2 204.0934 0.49
205.0649 C15H9O+ 2 205.0648 0.48
205.1012 C16H13+ 2 205.1012 -0.01
206.0732 C15H10O+ 2 206.0726 2.65
206.1096 C16H14+ 2 206.109 2.68
207.0805 C15H11O+ 2 207.0804 0.23
208.0886 C15H12O+ 2 208.0883 1.43
209.0964 C15H13O+ 2 209.0961 1.38
210.1041 C15H14O+ 2 210.1039 0.67
215.0858 C17H11+ 2 215.0855 1.38
216.0928 C17H12+ 2 216.0934 -2.69
217.1015 C17H13+ 2 217.1012 1.7
218.0727 C16H10O+ 2 218.0726 0.22
219.0807 C16H11O+ 2 219.0804 1.02
220.0883 C16H12O+ 2 220.0883 0.35
222.1036 C16H14O+ 2 222.1039 -1.32
223.1118 C16H15O+ 2 223.1117 0.35
228.0935 C18H12+ 2 228.0934 0.5
229.1013 C18H13+ 2 229.1012 0.66
231.0806 C17H11O+ 2 231.0804 0.47
232.0883 C17H12O+ 2 232.0883 0.17
233.0963 C17H13O+ 2 233.0961 0.98
234.1034 C17H14O+ 2 234.1039 -2
235.1121 C17H15O+ 2 235.1117 1.54
241.1002 C19H13+ 2 241.1012 -3.97
245.0961 C18H13O+ 2 245.0961 -0.1
247.1122 C18H15O+ 2 247.1117 2.04
259.1116 C19H15O+ 2 259.1117 -0.4
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
51.023 3491.4 31
53.0386 18135.2 161
55.0179 21522.8 192
55.0543 12194.8 108
59.0492 18347.7 163
65.0385 7712.9 68
67.0542 17408.7 155
69.0334 9972.6 89
77.0385 4293 38
79.0543 29468 263
81.0335 3394.1 30
81.0699 13153.3 117
83.0489 2721.3 24
91.0543 111865.6 999
93.07 19193.6 171
95.0492 39401.2 351
95.0856 6221.5 55
97.0646 2156.6 19
103.0543 15830.7 141
105.07 44689 399
107.0492 10922.5 97
109.0648 6869.5 61
111.0805 2582.2 23
115.0543 46764.7 417
116.062 10714.8 95
117.07 24489.6 218
119.0857 22123.6 197
121.0649 55377 494
128.0622 58450.5 521
129.0701 24740 220
130.0777 7303.7 65
131.0494 9167.7 81
131.0857 9932.5 88
132.0571 17474.9 156
133.065 2804.6 25
133.1008 2372.4 21
141.07 29856.2 266
142.0779 13579.5 121
143.0857 15373.5 137
144.057 18777.6 167
145.0649 30504.2 272
145.1013 2704.3 24
146.0725 6462.5 57
147.0803 15556.1 138
152.0622 13264 118
153.0701 14863.3 132
154.0782 4165.1 37
155.0857 12275.5 109
156.0571 3926.1 35
157.0649 9738.8 86
157.1012 3234.8 28
158.0728 22452.2 200
159.0807 14673.4 131
165.07 40146.7 358
166.0778 8622.9 77
167.0856 15150.3 135
168.0571 7130.2 63
169.065 11057.2 98
169.1015 3135.3 27
170.0729 3157.6 28
171.0805 25096 224
173.0959 3232.5 28
178.0778 27690.7 247
179.0857 28042 250
180.0932 7785.6 69
181.0649 20409.8 182
181.101 6446.9 57
182.0724 7699.3 68
183.0801 10658.1 95
184.088 3254.1 29
189.0698 14890.8 132
190.0779 14124 126
191.0857 26989.5 241
192.0936 19529.5 174
193.1013 9113.2 81
194.0727 12119 108
195.0807 23684.7 211
196.0882 6914 61
197.0961 4600 41
202.078 15902.4 142
203.086 15940 142
204.0935 4119.3 36
205.0649 6071.8 54
205.1012 8626.7 77
206.0732 4664.3 41
206.1096 3266.2 29
207.0805 13979.6 124
208.0886 14548.9 129
209.0964 13565.1 121
210.1041 3132.2 27
215.0858 17331.8 154
216.0928 4362 38
217.1015 5282.4 47
218.0727 6781.4 60
219.0807 15783.4 140
220.0883 3348.5 29
222.1036 5689.1 50
223.1118 2850.6 25
228.0935 3885.7 34
229.1013 4906.4 43
231.0806 10410.6 92
232.0883 5981.6 53
233.0963 8251 73
234.1034 2255.2 20
235.1121 4116.7 36
241.1002 2996.9 26
245.0961 9057.3 80
247.1122 2967.9 26
259.1116 2470 22
//
