ACCESSION: MSBNK-LCSB-LU063704
RECORD_TITLE: Triamcinolone acetonide; 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 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 8741
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8739
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.761 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4866375.6875
MS$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$SPLASH: splash10-05fs-2940000000-20f29788e5167629ca09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.14
53.0387 C4H5+ 1 53.0386 3.17
55.0179 C3H3O+ 1 55.0178 0.6
55.0543 C4H7+ 1 55.0542 1.62
59.0492 C3H7O+ 1 59.0491 0.4
67.0543 C5H7+ 1 67.0542 1.12
69.0335 C4H5O+ 1 69.0335 0.57
69.0699 C5H9+ 1 69.0699 0.12
71.0492 C4H7O+ 2 71.0491 1.36
79.0543 C6H7+ 2 79.0542 0.57
81.0336 C5H5O+ 2 81.0335 0.97
81.0699 C6H9+ 2 81.0699 0.68
83.0492 C5H7O+ 2 83.0491 1.14
91.0543 C7H7+ 2 91.0542 0.35
93.07 C7H9+ 2 93.0699 1.37
95.0492 C6H7O+ 2 95.0491 0.83
95.0855 C7H11+ 2 95.0855 0.01
97.0286 C5H5O2+ 2 97.0284 2.12
97.065 C6H9O+ 2 97.0648 2.03
101.0234 C4H5O3+ 2 101.0233 0.96
103.0544 C8H7+ 2 103.0542 1.77
105.07 C8H9+ 2 105.0699 0.94
107.0493 C7H7O+ 2 107.0491 1.5
107.0856 C8H11+ 2 107.0855 0.56
109.0649 C7H9O+ 2 109.0648 1.05
111.0807 C7H11O+ 2 111.0804 2
115.0545 C9H7+ 2 115.0542 1.97
116.0623 C9H8+ 2 116.0621 2.32
117.07 C9H9+ 2 117.0699 0.84
119.0493 C8H7O+ 2 119.0491 0.96
119.0857 C9H11+ 2 119.0855 1.21
121.0648 C8H9O+ 2 121.0648 0.38
123.0443 C7H7O2+ 2 123.0441 2
123.0806 C8H11O+ 2 123.0804 1.13
125.06 C7H9O2+ 2 125.0597 2.58
128.0621 C10H8+ 2 128.0621 0.66
129.07 C10H9+ 2 129.0699 1.03
131.0856 C10H11+ 2 131.0855 0.6
132.0572 C9H8O+ 2 132.057 1.6
133.065 C9H9O+ 2 133.0648 1.5
133.1014 C10H13+ 2 133.1012 1.55
135.0804 C9H11O+ 2 135.0804 -0.4
137.0599 C8H9O2+ 2 137.0597 1.6
139.0752 C8H11O2+ 2 139.0754 -1.02
141.07 C11H9+ 2 141.0699 0.63
142.078 C11H10+ 2 142.0777 1.93
143.0857 C11H11+ 2 143.0855 1.3
144.0572 C10H8O+ 2 144.057 1.68
145.0649 C10H9O+ 2 145.0648 0.74
145.1014 C11H13+ 2 145.1012 1.53
146.0727 C10H10O+ 2 146.0726 0.65
147.0805 C10H11O+ 2 147.0804 0.46
151.0391 C8H7O3+ 2 151.039 0.74
151.0752 C9H11O2+ 2 151.0754 -1.14
153.0699 C12H9+ 2 153.0699 0.39
155.0855 C12H11+ 2 155.0855 0.13
157.0651 C11H9O+ 2 157.0648 2.07
157.1013 C12H13+ 2 157.1012 0.56
158.0727 C11H10O+ 2 158.0726 0.54
159.0805 C11H11O+ 2 159.0804 0.46
161.0597 C10H9O2+ 2 161.0597 0.17
161.0963 C11H13O+ 2 161.0961 1.16
165.0704 C13H9+ 2 165.0699 2.89
166.0778 C13H10+ 2 166.0777 0.78
167.0859 C13H11+ 2 167.0855 2.26
169.0652 C12H9O+ 2 169.0648 2.5
169.1016 C13H13+ 2 169.1012 2.36
170.0728 C12H10O+ 2 170.0726 0.97
171.0806 C12H11O+ 2 171.0804 0.9
172.0886 C12H12O+ 2 172.0883 2.06
173.0963 C12H13O+ 2 173.0961 1.01
178.078 C14H10+ 2 178.0777 1.6
179.0859 C14H11+ 2 179.0855 2.03
180.0936 C14H12+ 2 180.0934 1.1
181.0651 C13H9O+ 2 181.0648 1.58
181.1014 C14H13+ 2 181.1012 1.28
182.073 C13H10O+ 2 182.0726 1.84
182.1092 C14H14+ 2 182.109 1.04
183.0802 C13H11O+ 2 183.0804 -1.07
184.0887 C13H12O+ 2 184.0883 2.36
185.0602 C12H9O2+ 2 185.0597 2.9
185.0962 C13H13O+ 2 185.0961 0.47
187.0757 C12H11O2+ 2 187.0754 1.69
187.112 C13H15O+ 2 187.1117 1.23
189.0711 C12H10FO+ 2 189.071 0.16
190.078 C15H10+ 2 190.0777 1.38
191.0859 C15H11+ 2 191.0855 1.72
192.0933 C15H12+ 2 192.0934 -0.02
193.1012 C15H13+ 2 193.1012 0.24
194.0731 C14H10O+ 2 194.0726 2.28
195.0809 C14H11O+ 2 195.0804 2.44
195.1169 C15H15+ 2 195.1168 0.44
196.0886 C14H12O+ 2 196.0883 1.52
197.0962 C14H13O+ 2 197.0961 0.61
198.1043 C14H14O+ 2 198.1039 1.71
199.1122 C14H15O+ 2 199.1117 2.11
202.078 C16H10+ 2 202.0777 1.5
204.0938 C16H12+ 2 204.0934 2.36
205.1011 C16H13+ 2 205.1012 -0.31
206.1092 C16H14+ 2 206.109 0.98
207.0807 C15H11O+ 2 207.0804 1.04
207.1171 C16H15+ 2 207.1168 1.37
208.0886 C15H12O+ 2 208.0883 1.72
209.0964 C15H13O+ 2 209.0961 1.52
210.1041 C15H14O+ 2 210.1039 0.67
211.112 C15H15O+ 2 211.1117 1.35
212.1192 C15H16O+ 2 212.1196 -1.8
213.0916 C14H13O2+ 2 213.091 2.65
213.1275 C15H17O+ 2 213.1274 0.6
215.0857 C17H11+ 2 215.0855 0.81
216.0929 C17H12+ 2 216.0934 -1.92
218.1093 C17H14+ 2 218.109 1.16
219.0809 C16H11O+ 2 219.0804 1.92
219.1172 C17H15+ 2 219.1168 1.81
221.0961 C16H13O+ 2 221.0961 -0.11
221.1328 C17H17+ 2 221.1325 1.37
222.1043 C16H14O+ 2 222.1039 1.84
223.112 C16H15O+ 2 223.1117 1.11
224.1195 C16H16O+ 2 224.1196 -0.44
225.1275 C16H17O+ 2 225.1274 0.4
229.1016 C18H13+ 2 229.1012 1.85
231.0805 C17H11O+ 2 231.0804 0.08
231.1165 C18H15+ 2 231.1168 -1.48
233.0965 C17H13O+ 2 233.0961 1.57
234.1042 C17H14O+ 2 234.1039 1.33
235.1119 C17H15O+ 2 235.1117 0.57
236.1204 C14H17FO2+ 2 236.1207 -1.41
237.0908 C16H13O2+ 2 237.091 -0.77
237.1278 C17H17O+ 2 237.1274 1.9
242.1093 C19H14+ 2 242.109 1.43
243.1171 C19H15+ 2 243.1168 1.13
245.0964 C18H13O+ 2 245.0961 1.33
246.1041 C18H14O+ 2 246.1039 0.85
248.12 C18H16O+ 2 248.1196 1.75
249.1276 C18H17O+ 2 249.1274 1.03
251.1075 C14H16FO3+ 2 251.1078 -1.27
251.1431 C18H19O+ 2 251.143 0.4
253.1588 C18H21O+ 2 253.1587 0.62
258.1033 C19H14O+ 2 258.1039 -2.25
259.1114 C19H15O+ 2 259.1117 -1.22
260.1201 C19H16O+ 2 260.1196 2.15
261.1279 C19H17O+ 2 261.1274 2.1
263.1435 C19H19O+ 2 263.143 1.66
264.1131 C18H16O2+ 2 264.1145 -5.4
270.1036 C20H14O+ 2 270.1039 -1.02
275.1433 C20H19O+ 2 275.143 1.03
288.1138 C20H16O2+ 2 288.1145 -2.53
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
51.0228 1862.9 22
53.0387 6622.6 79
55.0179 20830 248
55.0543 6366.9 76
59.0492 28289.2 337
67.0543 14332.7 171
69.0335 12329.8 147
69.0699 3241.8 38
71.0492 3122.4 37
79.0543 22038.2 263
81.0336 4257 50
81.0699 22402.3 267
83.0492 5170.9 61
91.0543 36971.2 441
93.07 33962.7 405
95.0492 18124.9 216
95.0855 20502.5 244
97.0286 5406.4 64
97.065 6478.9 77
101.0234 2599.3 31
103.0544 5134.8 61
105.07 51525.6 615
107.0493 5765.2 68
107.0856 11854.6 141
109.0649 15154.4 181
111.0807 5977.8 71
115.0545 9097.3 108
116.0623 2504.3 29
117.07 11380.8 135
119.0493 3741.8 44
119.0857 20643.1 246
121.0648 83620.8 999
123.0443 4830.9 57
123.0806 3291.3 39
125.06 3250.1 38
128.0621 13883.1 165
129.07 11161.8 133
131.0856 20659.6 246
132.0572 6682.1 79
133.065 8916.5 106
133.1014 2734.5 32
135.0804 16571.7 197
137.0599 4657.3 55
139.0752 3130.3 37
141.07 11915.6 142
142.078 5916.3 70
143.0857 27555.3 329
144.0572 7756 92
145.0649 34091.1 407
145.1014 8556.3 102
146.0727 4854.8 57
147.0805 83440.6 996
151.0391 2848.1 34
151.0752 2153.6 25
153.0699 3468.4 41
155.0855 21622.2 258
157.0651 4753.9 56
157.1013 4075.8 48
158.0727 20342.7 243
159.0805 63710.7 761
161.0597 4668.3 55
161.0963 16870.6 201
165.0704 13196.7 157
166.0778 4597.1 54
167.0859 8856.5 105
169.0652 8787.5 104
169.1016 5561.7 66
170.0728 3754 44
171.0806 76857.4 918
172.0886 6444.7 76
173.0963 29460.3 351
178.078 7163 85
179.0859 17551.1 209
180.0936 9238.5 110
181.0651 5618.2 67
181.1014 8476.1 101
182.073 9280.2 110
182.1092 2970.5 35
183.0802 10226 122
184.0887 4697 56
185.0602 2132.6 25
185.0962 18371.6 219
187.0757 7922.5 94
187.112 2464.2 29
189.0711 3171.2 37
190.078 5587 66
191.0859 7854.4 93
192.0933 14845.4 177
193.1012 13129.1 156
194.0731 5334.9 63
195.0809 19701.6 235
195.1169 11165.9 133
196.0886 13578.3 162
197.0962 19142.3 228
198.1043 11115.4 132
199.1122 6191.2 73
202.078 3009.6 35
204.0938 6362.7 76
205.1011 10454 124
206.1092 7101.2 84
207.0807 4217.8 50
207.1171 17647.3 210
208.0886 25302 302
209.0964 32839.7 392
210.1041 23343.9 278
211.112 10332.5 123
212.1192 2562.1 30
213.0916 2432.1 29
213.1275 42349.7 505
215.0857 4577.6 54
216.0929 2706.3 32
218.1093 5614.9 67
219.0809 8664.8 103
219.1172 6064.8 72
221.0961 14643 174
221.1328 3675.1 43
222.1043 15883.1 189
223.112 23926.6 285
224.1195 5339.2 63
225.1275 14520.1 173
229.1016 3463.4 41
231.0805 2855.5 34
231.1165 5827.9 69
233.0965 12444.1 148
234.1042 12760.8 152
235.1119 25051 299
236.1204 3427.3 40
237.0908 2881.4 34
237.1278 8630.6 103
242.1093 3914.4 46
243.1171 2271.3 27
245.0964 16467.2 196
246.1041 10387 124
248.12 21163.9 252
249.1276 5109.5 61
251.1075 2907 34
251.1431 4513.5 53
253.1588 2351.2 28
258.1033 2625 31
259.1114 5588.2 66
260.1201 9368.7 111
261.1279 7562.4 90
263.1435 5637.2 67
264.1131 2761.3 32
270.1036 2339.7 27
275.1433 4266.1 50
288.1138 2440.6 29
//
