ACCESSION: MSBNK-LCSB-LU063705
RECORD_TITLE: Triamcinolone acetonide; LC-ESI-QFT; MS2; CE: 75; 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 8728
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8723
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5769953.5625
MS$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$SPLASH: splash10-05i4-2920000000-b80b3e79e7b304f5bb0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.08
55.0179 C3H3O+ 1 55.0178 0.6
55.0542 C4H7+ 1 55.0542 0.38
59.0492 C3H7O+ 1 59.0491 0.27
65.0386 C5H5+ 1 65.0386 0.68
67.0543 C5H7+ 1 67.0542 0.66
69.0335 C4H5O+ 1 69.0335 0.23
69.07 C5H9+ 2 69.0699 1.77
71.0491 C4H7O+ 1 71.0491 -0.36
77.0384 C6H5+ 1 77.0386 -1.82
79.0543 C6H7+ 2 79.0542 0.37
81.0334 C5H5O+ 2 81.0335 -0.63
81.0699 C6H9+ 2 81.0699 0.77
83.0492 C5H7O+ 2 83.0491 0.22
91.0543 C7H7+ 2 91.0542 0.6
93.07 C7H9+ 2 93.0699 0.8
95.0492 C6H7O+ 2 95.0491 0.26
95.0856 C7H11+ 2 95.0855 0.25
97.0284 C5H5O2+ 2 97.0284 0.31
97.065 C6H9O+ 2 97.0648 1.95
103.0543 C8H7+ 2 103.0542 0.44
105.0699 C8H9+ 2 105.0699 0.65
107.0492 C7H7O+ 2 107.0491 0.22
107.0855 C8H11+ 2 107.0855 0.07
109.0648 C7H9O+ 2 109.0648 0.49
111.0441 C6H7O2+ 2 111.0441 0.08
115.0543 C9H7+ 2 115.0542 0.25
116.0621 C9H8+ 2 116.0621 0.22
117.0699 C9H9+ 2 117.0699 -0.14
119.0855 C9H11+ 2 119.0855 -0.2
121.0648 C8H9O+ 2 121.0648 0.45
123.0442 C7H7O2+ 2 123.0441 1.45
128.0621 C10H8+ 2 128.0621 0.66
129.0701 C10H9+ 2 129.0699 1.39
130.0779 C10H10+ 2 130.0777 1.4
131.0494 C9H7O+ 2 131.0491 2.17
131.0855 C10H11+ 2 131.0855 -0.1
132.057 C9H8O+ 2 132.057 0.56
133.065 C9H9O+ 2 133.0648 1.73
133.1013 C10H13+ 2 133.1012 0.63
135.0804 C9H11O+ 2 135.0804 -0.52
137.0598 C8H9O2+ 2 137.0597 1.04
141.0698 C11H9+ 2 141.0699 -0.35
142.0776 C11H10+ 2 142.0777 -0.86
143.0856 C11H11+ 2 143.0855 0.44
144.057 C10H8O+ 2 144.057 0.52
145.0649 C10H9O+ 2 145.0648 0.74
145.1012 C11H13+ 2 145.1012 0.26
146.0727 C10H10O+ 2 146.0726 0.23
147.0805 C10H11O+ 2 147.0804 0.46
152.0622 C12H8+ 2 152.0621 0.67
153.0702 C12H9+ 2 153.0699 2.38
154.0776 C12H10+ 2 154.0777 -0.98
155.0856 C12H11+ 2 155.0855 0.62
156.0572 C11H8O+ 2 156.057 1.58
157.0651 C11H9O+ 2 157.0648 1.88
157.1016 C12H13+ 2 157.1012 2.5
158.0728 C11H10O+ 2 158.0726 0.92
159.0805 C11H11O+ 2 159.0804 0.65
161.096 C11H13O+ 2 161.0961 -0.45
165.0702 C13H9+ 2 165.0699 1.78
166.0782 C13H10+ 2 166.0777 2.89
167.0856 C13H11+ 2 167.0855 0.61
168.0572 C12H8O+ 2 168.057 1.5
169.0647 C12H9O+ 2 169.0648 -0.3
169.1015 C13H13+ 2 169.1012 2.18
170.0728 C12H10O+ 2 170.0726 0.89
171.0805 C12H11O+ 2 171.0804 0.45
172.0886 C12H12O+ 2 172.0883 1.97
173.0961 C12H13O+ 2 173.0961 0.12
178.0778 C14H10+ 2 178.0777 0.83
179.0858 C14H11+ 2 179.0855 1.26
180.0934 C14H12+ 2 180.0934 0.09
181.065 C13H9O+ 2 181.0648 1.16
181.1014 C14H13+ 2 181.1012 1.28
182.0725 C13H10O+ 2 182.0726 -0.84
182.1081 C14H14+ 2 182.109 -4.91
183.0807 C13H11O+ 2 183.0804 1.27
184.0885 C13H12O+ 2 184.0883 1.11
185.0964 C13H13O+ 2 185.0961 1.7
189.0702 C15H9+ 2 189.0699 1.69
190.0781 C15H10+ 2 190.0777 1.94
191.0857 C15H11+ 2 191.0855 1.08
192.0933 C15H12+ 2 192.0934 -0.17
193.1015 C15H13+ 2 193.1012 1.67
194.0725 C14H10O+ 2 194.0726 -0.71
195.0806 C14H11O+ 2 195.0804 0.64
195.1168 C15H15+ 2 195.1168 -0.03
197.0962 C14H13O+ 2 197.0961 0.76
198.1039 C14H14O+ 2 198.1039 0.17
199.1119 C14H15O+ 2 199.1117 0.65
202.0782 C16H10+ 2 202.0777 2.4
203.0857 C16H11+ 2 203.0855 0.69
204.0934 C16H12+ 2 204.0934 0.34
205.0645 C15H9O+ 2 205.0648 -1.38
205.1016 C16H13+ 2 205.1012 2.22
206.0727 C15H10O+ 2 206.0726 0.21
206.1094 C16H14+ 2 206.109 1.87
207.0804 C15H11O+ 2 207.0804 0.01
207.1171 C16H15+ 2 207.1168 1.37
208.0884 C15H12O+ 2 208.0883 0.84
209.0964 C15H13O+ 2 209.0961 1.45
210.1041 C15H14O+ 2 210.1039 1.04
211.1119 C15H15O+ 2 211.1117 0.91
213.1277 C15H17O+ 2 213.1274 1.32
215.0857 C17H11+ 2 215.0855 0.6
216.0934 C17H12+ 2 216.0934 0.2
217.1014 C17H13+ 2 217.1012 1.07
218.0727 C16H10O+ 2 218.0726 0.36
219.0808 C16H11O+ 2 219.0804 1.5
219.1168 C17H15+ 2 219.1168 -0.07
220.0883 C16H12O+ 2 220.0883 0.28
221.096 C16H13O+ 2 221.0961 -0.25
222.1044 C16H14O+ 2 222.1039 2.18
223.1119 C16H15O+ 2 223.1117 0.49
225.1275 C16H17O+ 2 225.1274 0.34
229.1016 C18H13+ 2 229.1012 1.72
230.1103 C15H15FO+ 2 230.1101 0.55
231.0805 C17H11O+ 2 231.0804 0.14
231.117 C18H15+ 2 231.1168 0.7
232.0883 C17H12O+ 2 232.0883 0.1
233.0964 C17H13O+ 2 233.0961 1.18
234.1036 C17H14O+ 2 234.1039 -1.28
235.1119 C17H15O+ 2 235.1117 0.5
241.1016 C19H13+ 2 241.1012 1.66
242.109 C19H14+ 2 242.109 0.17
245.0965 C18H13O+ 2 245.0961 1.52
246.1043 C18H14O+ 2 246.1039 1.53
247.1122 C18H15O+ 2 247.1117 1.67
248.1197 C18H16O+ 2 248.1196 0.39
259.1117 C19H15O+ 2 259.1117 -0.16
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
53.0386 7603.7 95
55.0179 28477.5 356
55.0542 10741.5 134
59.0492 24838.3 311
65.0386 4970.4 62
67.0543 21137.2 264
69.0335 11327.1 141
69.07 3209.5 40
71.0491 2742.9 34
77.0384 2428.8 30
79.0543 33683 421
81.0334 5011.4 62
81.0699 23694.6 296
83.0492 3315 41
91.0543 79756.2 999
93.07 30130.4 377
95.0492 28136.4 352
95.0856 11924 149
97.0284 3854.2 48
97.065 3805.3 47
103.0543 8528.2 106
105.0699 54527.6 682
107.0492 9898.9 123
107.0855 5666.3 70
109.0648 11763.6 147
111.0441 3155.2 39
115.0543 24012.2 300
116.0621 6045.3 75
117.0699 21035.1 263
119.0855 27700.6 346
121.0648 78347.1 981
123.0442 2237.1 28
128.0621 45534.6 570
129.0701 23297.3 291
130.0779 5412.1 67
131.0494 3949.1 49
131.0855 20483.3 256
132.057 14127.4 176
133.065 5582.3 69
133.1013 2509.3 31
135.0804 7080.6 88
137.0598 2545.3 31
141.0698 23211.1 290
142.0776 9935.4 124
143.0856 28584.1 358
144.057 19104.4 239
145.0649 42889.9 537
145.1012 5770.7 72
146.0727 6605.6 82
147.0805 51812.9 648
152.0622 6299.3 78
153.0702 13909.5 174
154.0776 3696.8 46
155.0856 22319.5 279
156.0572 3448.6 43
157.0651 7632.2 95
157.1016 4794.3 60
158.0728 32141.6 402
159.0805 40145.9 502
161.096 6064 75
165.0702 28425.8 356
166.0782 9918.4 124
167.0856 18032.5 225
168.0572 3689.2 46
169.0647 11694.2 146
169.1015 5470.6 68
170.0728 5565.6 69
171.0805 53160 665
172.0886 5725.6 71
173.0961 12771 159
178.0778 20894.6 261
179.0858 22606.2 283
180.0934 13529.6 169
181.065 13537.2 169
181.1014 9187.8 115
182.0725 11741 147
182.1081 3412.1 42
183.0807 12556.2 157
184.0885 4950.8 62
185.0964 10779.6 135
189.0702 9018.1 112
190.0781 11704.8 146
191.0857 23516 294
192.0933 26164.1 327
193.1015 11174 139
194.0725 10319.1 129
195.0806 29710.8 372
195.1168 4042.8 50
197.0962 12418.7 155
198.1039 11672 146
199.1119 2869.6 35
202.0782 12551.5 157
203.0857 11998.8 150
204.0934 5044.7 63
205.0645 5365.7 67
205.1016 11680.7 146
206.0727 2519.5 31
206.1094 4870.4 61
207.0804 9035.4 113
207.1171 7003.8 87
208.0884 22130.4 277
209.0964 31741.7 397
210.1041 10348.9 129
211.1119 3017.2 37
213.1277 6111.5 76
215.0857 12461.5 156
216.0934 6281.3 78
217.1014 10454.8 130
218.0727 5906.3 73
219.0808 14694.3 184
219.1168 2856.8 35
220.0883 5383.7 67
221.096 14532.4 182
222.1044 10465.1 131
223.1119 8505.3 106
225.1275 3916.1 49
229.1016 8852.8 110
230.1103 3666.5 45
231.0805 8776.5 109
231.117 2270.4 28
232.0883 7106.9 89
233.0964 17024.1 213
234.1036 4755.3 59
235.1119 11419.5 143
241.1016 2970.8 37
242.109 4130 51
245.0965 15156.8 189
246.1043 4915.3 61
247.1122 6816.8 85
248.1197 4996.5 62
259.1117 5757.1 72
//
