ACCESSION: MSBNK-LCSB-LU063703
RECORD_TITLE: Triamcinolone acetonide; 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 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 8777
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8775
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.761 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4362222.5
MS$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$SPLASH: splash10-0229-1980000000-3426807505a8881422e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.36
59.0492 C3H7O+ 1 59.0491 0.34
67.0542 C5H7+ 1 67.0542 -1.04
69.0335 C4H5O+ 1 69.0335 0.12
69.0699 C5H9+ 1 69.0699 -0.11
71.0491 C4H7O+ 1 71.0491 -1.22
79.0542 C6H7+ 2 79.0542 -0.4
81.0335 C5H5O+ 2 81.0335 0.22
81.0699 C6H9+ 2 81.0699 0.49
83.0491 C5H7O+ 2 83.0491 -0.33
87.0441 C4H7O2+ 2 87.0441 0.86
91.0542 C7H7+ 2 91.0542 -0.07
93.07 C7H9+ 2 93.0699 1.21
95.0492 C6H7O+ 2 95.0491 0.99
95.0857 C7H11+ 2 95.0855 1.38
97.0283 C5H5O2+ 2 97.0284 -0.79
97.0648 C6H9O+ 2 97.0648 -0.32
99.0439 C5H7O2+ 2 99.0441 -1.1
101.0233 C4H5O3+ 2 101.0233 -0.4
105.07 C8H9+ 2 105.0699 0.94
107.0491 C7H7O+ 2 107.0491 -0.5
107.0854 C8H11+ 2 107.0855 -0.93
109.0649 C7H9O+ 2 109.0648 0.77
111.0443 C6H7O2+ 2 111.0441 2.62
111.0803 C7H11O+ 2 111.0804 -1.71
115.0391 C5H7O3+ 2 115.039 0.76
115.0542 C9H7+ 2 115.0542 -0.41
117.0698 C9H9+ 2 117.0699 -0.34
119.0489 C8H7O+ 2 119.0491 -1.66
119.0857 C9H11+ 2 119.0855 1.53
121.0649 C8H9O+ 2 121.0648 0.83
123.0441 C7H7O2+ 2 123.0441 0.52
123.0805 C8H11O+ 2 123.0804 0.69
125.0598 C7H9O2+ 2 125.0597 0.57
128.062 C10H8+ 2 128.0621 -0.53
129.0696 C10H9+ 2 129.0699 -2.28
131.0857 C10H11+ 2 131.0855 1.64
133.0648 C9H9O+ 2 133.0648 0.24
135.0805 C9H11O+ 2 135.0804 0.39
137.0596 C8H9O2+ 2 137.0597 -0.52
139.0754 C8H11O2+ 2 139.0754 0.63
141.0545 C7H9O3+ 2 141.0546 -1.01
143.0856 C11H11+ 2 143.0855 0.23
144.0573 C10H8O+ 2 144.057 2.42
145.0648 C10H9O+ 2 145.0648 0.32
145.101 C11H13+ 2 145.1012 -0.89
147.0806 C10H11O+ 2 147.0804 0.87
151.0755 C9H11O2+ 2 151.0754 1.09
153.0549 C8H9O3+ 2 153.0546 2.07
155.0854 C12H11+ 2 155.0855 -0.95
157.1013 C12H13+ 2 157.1012 0.95
158.0726 C11H10O+ 2 158.0726 -0.14
159.0806 C11H11O+ 2 159.0804 1.03
161.0599 C10H9O2+ 2 161.0597 1.11
161.0962 C11H13O+ 2 161.0961 0.97
167.0858 C13H11+ 2 167.0855 1.71
169.0649 C12H9O+ 2 169.0648 0.42
169.1016 C13H13+ 2 169.1012 2.27
171.0806 C12H11O+ 2 171.0804 1.16
173.0963 C12H13O+ 2 173.0961 1.36
179.086 C14H11+ 2 179.0855 2.71
181.1014 C14H13+ 2 181.1012 1.28
183.0804 C13H11O+ 2 183.0804 0.02
185.0961 C13H13O+ 2 185.0961 0.22
187.0755 C12H11O2+ 2 187.0754 1.03
187.112 C13H15O+ 2 187.1117 1.23
189.0705 C12H10FO+ 2 189.071 -2.82
191.0855 C15H11+ 2 191.0855 -0.2
192.0932 C15H12+ 2 192.0934 -0.81
193.1014 C15H13+ 2 193.1012 1.03
195.0806 C14H11O+ 2 195.0804 0.57
195.1167 C15H15+ 2 195.1168 -0.73
196.0885 C14H12O+ 2 196.0883 0.98
197.0962 C14H13O+ 2 197.0961 0.45
197.1327 C15H17+ 2 197.1325 1.34
198.1039 C14H14O+ 2 198.1039 0.17
199.1121 C14H15O+ 2 199.1117 2.03
205.1012 C16H13+ 2 205.1012 0.29
206.1087 C16H14+ 2 206.109 -1.54
207.1171 C16H15+ 2 207.1168 1.15
208.0884 C15H12O+ 2 208.0883 0.4
209.0963 C15H13O+ 2 209.0961 1.16
210.1041 C15H14O+ 2 210.1039 1.11
211.1119 C15H15O+ 2 211.1117 0.98
212.1197 C15H16O+ 2 212.1196 0.43
213.0909 C14H13O2+ 2 213.091 -0.36
213.1275 C15H17O+ 2 213.1274 0.67
215.0856 C17H11+ 2 215.0855 0.25
216.0931 C17H12+ 2 216.0934 -1.35
218.1095 C17H14+ 2 218.109 2.14
219.0801 C16H11O+ 2 219.0804 -1.35
219.1168 C17H15+ 2 219.1168 -0.14
220.0882 C16H12O+ 2 220.0883 -0.42
221.0964 C16H13O+ 2 221.0961 1.48
221.1323 C17H17+ 2 221.1325 -0.63
222.1043 C16H14O+ 2 222.1039 1.7
223.1119 C16H15O+ 2 223.1117 0.9
224.1199 C16H16O+ 2 224.1196 1.33
225.1157 C9H18FO5+ 1 225.1133 10.84
225.1276 C16H17O+ 2 225.1274 0.95
227.1066 C15H15O2+ 2 227.1067 -0.38
227.1434 C16H19O+ 2 227.143 1.6
228.0929 C18H12+ 2 228.0934 -2.04
229.0999 C18H13+ 2 229.1012 -5.74
230.1096 C15H15FO+ 2 230.1101 -2.23
231.117 C18H15+ 2 231.1168 0.9
233.0962 C17H13O+ 2 233.0961 0.59
233.1322 C18H17+ 2 233.1325 -1.02
234.1044 C17H14O+ 2 234.1039 1.98
235.112 C17H15O+ 2 235.1117 0.89
235.1483 C18H19+ 2 235.1481 0.92
236.1207 C14H17FO2+ 2 236.1207 -0.18
237.1276 C17H17O+ 2 237.1274 1
239.1433 C17H19O+ 2 239.143 0.91
241.1224 C16H17O2+ 2 241.1223 0.48
243.1174 C19H15+ 2 243.1168 2.32
245.0966 C18H13O+ 2 245.0961 2.14
245.1327 C19H17+ 2 245.1325 0.86
246.1042 C18H14O+ 2 246.1039 1.22
247.1118 C18H15O+ 2 247.1117 0.25
248.12 C18H16O+ 2 248.1196 1.93
249.1275 C18H17O+ 2 249.1274 0.42
251.1075 C14H16FO3+ 2 251.1078 -1.33
251.143 C18H19O+ 2 251.143 -0.03
253.1228 C17H17O2+ 2 253.1223 1.92
253.1589 C18H21O+ 2 253.1587 0.86
257.133 C20H17+ 2 257.1325 1.9
258.1042 C19H14O+ 2 258.1039 1.06
259.1122 C19H15O+ 2 259.1117 1.96
260.1197 C19H16O+ 2 260.1196 0.62
262.1353 C19H18O+ 2 262.1352 0.31
263.1434 C19H19O+ 2 263.143 1.31
264.1132 C18H16O2+ 2 264.1145 -4.71
265.1583 C19H21O+ 2 265.1587 -1.54
270.1026 C20H14O+ 2 270.1039 -4.87
277.122 C19H17O2+ 2 277.1223 -1
278.1298 C19H18O2+ 2 278.1301 -1.14
279.1379 C19H19O2+ 2 279.138 -0.3
280.1461 C19H20O2+ 2 280.1458 1.08
281.1536 C19H21O2+ 2 281.1536 -0.05
288.1147 C20H16O2+ 2 288.1145 0.75
291.1387 C17H20FO3+ 2 291.1391 -1.51
293.1539 C20H21O2+ 2 293.1536 1.08
303.1392 C18H20FO3+ 2 303.1391 0.44
311.1641 C20H23O3+ 2 311.1642 -0.37
321.1485 C21H21O3+ 2 321.1485 -0.13
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
55.0179 14697.3 143
59.0492 25617.3 250
67.0542 5520.5 54
69.0335 10321.8 101
69.0699 2369.3 23
71.0491 2352.7 23
79.0542 6118.7 59
81.0335 2644.7 25
81.0699 12893.6 126
83.0491 3276.7 32
87.0441 2247.2 21
91.0542 5902 57
93.07 31861.9 311
95.0492 11110 108
95.0857 19782.1 193
97.0283 5568.8 54
97.0648 7378.8 72
99.0439 4633.2 45
101.0233 4530.8 44
105.07 30157.3 295
107.0491 2418.2 23
107.0854 9477.1 92
109.0649 18446.9 180
111.0443 5002.1 48
111.0803 3012.3 29
115.0391 3050.3 29
115.0542 2353.6 23
117.0698 4242.3 41
119.0489 2233.8 21
119.0857 7534.9 73
121.0649 57780.5 565
123.0441 4206 41
123.0805 7190.1 70
125.0598 7897.4 77
128.062 2544.3 24
129.0696 3444.3 33
131.0857 11073.6 108
133.0648 21698.5 212
135.0805 22211.1 217
137.0596 8115.3 79
139.0754 6930.8 67
141.0545 4856.4 47
143.0856 13021.1 127
144.0573 2481.6 24
145.0648 17758.9 173
145.101 4971.2 48
147.0806 94790.1 927
151.0755 7784.7 76
153.0549 2377.3 23
155.0854 9343.1 91
157.1013 3798.7 37
158.0726 7104.5 69
159.0806 58871.7 576
161.0599 6301.7 61
161.0962 26548 259
167.0858 4368.8 42
169.0649 6331.2 61
169.1016 4894 47
171.0806 72792.5 712
173.0963 40610.2 397
179.086 4009.5 39
181.1014 4695.1 45
183.0804 8621.3 84
185.0961 19911 194
187.0755 25667.2 251
187.112 5328.4 52
189.0705 3390.2 33
191.0855 3097.7 30
192.0932 4954.3 48
193.1014 7555.5 73
195.0806 6458.9 63
195.1167 8187.8 80
196.0885 8943.6 87
197.0962 25927.7 253
197.1327 13587 132
198.1039 2837.3 27
199.1121 10469.8 102
205.1012 8300.9 81
206.1087 3568.9 34
207.1171 15371.7 150
208.0884 11823.7 115
209.0963 24012 234
210.1041 11213.3 109
211.1119 21706.6 212
212.1197 6289.2 61
213.0909 6102.3 59
213.1275 102088.8 999
215.0856 2402 23
216.0931 2451.4 23
218.1095 4118.9 40
219.0801 2818.3 27
219.1168 2440.8 23
220.0882 3586.2 35
221.0964 11204.8 109
221.1323 6322.7 61
222.1043 12273.5 120
223.1119 41956.3 410
224.1199 13037.7 127
225.1157 3827.4 37
225.1276 52368.7 512
227.1066 3763.2 36
227.1434 6416.2 62
228.0929 2408.4 23
229.0999 2371.2 23
230.1096 3085.1 30
231.117 3939.4 38
233.0962 8695.6 85
233.1322 6056.1 59
234.1044 13536.1 132
235.112 30306.1 296
235.1483 7571.2 74
236.1207 4031.3 39
237.1276 27514 269
239.1433 13807.2 135
241.1224 8845.1 86
243.1174 3137.3 30
245.0966 6280.9 61
245.1327 6644.6 65
246.1042 7441 72
247.1118 7597 74
248.12 17358.3 169
249.1275 16434.7 160
251.1075 2939.6 28
251.143 18364 179
253.1228 11941.2 116
253.1589 9468.3 92
257.133 3817.6 37
258.1042 2496 24
259.1122 4802.2 46
260.1197 15014.5 146
262.1353 5843.7 57
263.1434 33836.2 331
264.1132 2200.1 21
265.1583 7479.1 73
270.1026 2949.1 28
277.122 6149.9 60
278.1298 3859.1 37
279.1379 7564.2 74
280.1461 3852.9 37
281.1536 6996.9 68
288.1147 3356.1 32
291.1387 3312.3 32
293.1539 6728.2 65
303.1392 2303 22
311.1641 3026 29
321.1485 4842.2 47
//
