ACCESSION: MSBNK-LCSB-LU063702
RECORD_TITLE: Triamcinolone acetonide; LC-ESI-QFT; MS2; CE: 30; 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 8788
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8786
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 4991284.625
MS$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$SPLASH: splash10-03mi-0590000000-18da7b047f993f4b8b4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 0.11
59.0491 C3H7O+ 1 59.0491 0.08
69.0334 C4H5O+ 1 69.0335 -0.87
81.07 C6H9+ 2 81.0699 1.15
83.0489 C5H7O+ 1 83.0491 -2.54
87.0439 C4H7O2+ 2 87.0441 -1.76
93.0699 C7H9+ 2 93.0699 -0.02
95.0491 C6H7O+ 2 95.0491 -0.54
95.0856 C7H11+ 2 95.0855 0.25
97.0285 C5H5O2+ 2 97.0284 0.55
99.044 C5H7O2+ 2 99.0441 -0.87
101.0234 C4H5O3+ 2 101.0233 0.5
105.07 C8H9+ 2 105.0699 1.08
107.0855 C8H11+ 2 107.0855 0.21
109.0648 C7H9O+ 2 109.0648 -0.07
111.0441 C6H7O2+ 2 111.0441 0.29
115.039 C5H7O3+ 2 115.039 0.29
119.0491 C8H7O+ 2 119.0491 -0.06
119.0855 C9H11+ 2 119.0855 -0.39
121.0648 C8H9O+ 2 121.0648 -0.06
123.0441 C7H7O2+ 2 123.0441 0.7
123.0803 C8H11O+ 2 123.0804 -0.92
125.0597 C7H9O2+ 2 125.0597 0.2
131.0857 C10H11+ 2 131.0855 1.53
133.0646 C9H9O+ 2 133.0648 -1.25
135.0804 C9H11O+ 2 135.0804 0.05
137.0598 C8H9O2+ 2 137.0597 0.6
139.0754 C8H11O2+ 2 139.0754 -0.03
141.0544 C7H9O3+ 2 141.0546 -1.23
143.0859 C11H11+ 2 143.0855 2.47
145.0646 C10H9O+ 2 145.0648 -1.04
145.1009 C11H13+ 2 145.1012 -2.05
147.0805 C10H11O+ 2 147.0804 0.15
151.0388 C8H7O3+ 2 151.039 -1.08
151.0754 C9H11O2+ 2 151.0754 0.28
153.0548 C8H9O3+ 2 153.0546 0.97
155.0703 C8H11O3+ 2 155.0703 0.41
155.0856 C12H11+ 2 155.0855 0.23
159.0805 C11H11O+ 2 159.0804 0.65
161.0595 C10H9O2+ 2 161.0597 -1.44
161.0962 C11H13O+ 2 161.0961 0.59
169.0648 C12H9O+ 2 169.0648 0.24
171.0805 C12H11O+ 2 171.0804 0.09
173.0962 C12H13O+ 2 173.0961 0.65
179.07 C10H11O3+ 2 179.0703 -1.65
185.0591 C12H9O2+ 2 185.0597 -3.53
185.0962 C13H13O+ 2 185.0961 0.8
187.0754 C12H11O2+ 2 187.0754 0.38
187.112 C13H15O+ 2 187.1117 1.4
193.1008 C15H13+ 2 193.1012 -2.05
197.096 C14H13O+ 2 197.0961 -0.24
197.1325 C15H17+ 2 197.1325 0.26
199.1123 C14H15O+ 2 199.1117 2.8
207.1171 C16H15+ 2 207.1168 1.52
209.0963 C15H13O+ 2 209.0961 0.79
211.1119 C15H15O+ 2 211.1117 0.98
212.1196 C15H16O+ 2 212.1196 0
213.1275 C15H17O+ 2 213.1274 0.39
221.0961 C16H13O+ 2 221.0961 0.03
221.1327 C17H17+ 2 221.1325 0.82
222.1042 C16H14O+ 2 222.1039 1.29
223.1118 C16H15O+ 2 223.1117 0.15
224.1192 C16H16O+ 2 224.1196 -1.8
225.1156 C9H18FO5+ 1 225.1133 10.23
225.1275 C16H17O+ 2 225.1274 0.68
227.1068 C15H15O2+ 2 227.1067 0.76
227.143 C16H19O+ 2 227.143 -0.02
233.1324 C18H17+ 2 233.1325 -0.43
235.1116 C17H15O+ 2 235.1117 -0.41
235.1478 C18H19+ 2 235.1481 -1.29
237.0907 C16H13O2+ 2 237.091 -1.35
237.1276 C17H17O+ 2 237.1274 0.81
239.1435 C17H19O+ 2 239.143 1.74
241.1223 C16H17O2+ 2 241.1223 -0.03
243.1172 C19H15+ 2 243.1168 1.57
245.1324 C19H17+ 2 245.1325 -0.2
247.1116 C18H15O+ 2 247.1117 -0.61
249.1274 C18H17O+ 2 249.1274 -0.07
251.1433 C18H19O+ 2 251.143 1.06
253.1225 C17H17O2+ 2 253.1223 0.71
253.1587 C18H21O+ 2 253.1587 0.19
257.1324 C20H17+ 2 257.1325 -0.24
259.1113 C19H15O+ 2 259.1117 -1.81
260.1198 C19H16O+ 2 260.1196 0.74
261.1276 C19H17O+ 2 261.1274 0.7
262.1353 C19H18O+ 2 262.1352 0.42
263.1432 C19H19O+ 2 263.143 0.5
265.1585 C19H21O+ 2 265.1587 -0.84
269.1186 C14H18FO4+ 2 269.1184 0.96
269.1541 C18H21O2+ 2 269.1536 2
275.1434 C20H19O+ 2 275.143 1.47
277.1218 C19H17O2+ 2 277.1223 -1.66
278.1301 C19H18O2+ 2 278.1301 -0.27
279.1382 C19H19O2+ 2 279.138 0.9
280.1454 C19H20O2+ 2 280.1458 -1.32
283.1692 C19H23O2+ 2 283.1693 -0.33
288.1149 C20H16O2+ 2 288.1145 1.49
295.1325 C19H19O3+ 2 295.1329 -1.24
297.1486 C19H21O3+ 2 297.1485 0.34
309.1485 C20H21O3+ 2 309.1485 -0.2
311.1647 C20H23O3+ 2 311.1642 1.69
357.1699 C21H25O5+ 2 357.1697 0.67
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
55.0178 4543.7 47
59.0491 24815.5 261
69.0334 3843.2 40
81.07 4667.5 49
83.0489 2924.3 30
87.0439 3772.3 39
93.0699 10750.7 113
95.0491 6727.9 70
95.0856 7720.8 81
97.0285 4875.2 51
99.044 5219.6 54
101.0234 4762.4 50
105.07 7432.3 78
107.0855 4141.6 43
109.0648 6753 71
111.0441 3607 37
115.039 6677 70
119.0491 2145.6 22
119.0855 2655.7 27
121.0648 31177.5 328
123.0441 2557.1 26
123.0803 7053.8 74
125.0597 8277 87
131.0857 6211.1 65
133.0646 12734.9 134
135.0804 19721.2 207
137.0598 9387.2 98
139.0754 6638.3 69
141.0544 3298.2 34
143.0859 3554.8 37
145.0646 4311.6 45
145.1009 2144 22
147.0805 67539.9 711
151.0388 6200.6 65
151.0754 19169.8 201
153.0548 3452.9 36
155.0703 4248 44
155.0856 3753.5 39
159.0805 21965.4 231
161.0595 7696.4 81
161.0962 24999.8 263
169.0648 5656 59
171.0805 38417.7 404
173.0962 24203.7 254
179.07 4130.9 43
185.0591 2433.4 25
185.0962 18779.2 197
187.0754 24612.3 259
187.112 5292.6 55
193.1008 2630.6 27
197.096 13807.3 145
197.1325 14037.7 147
199.1123 11346.1 119
207.1171 3082.1 32
209.0963 12649.2 133
211.1119 16728.4 176
212.1196 2916 30
213.1275 94856.9 999
221.0961 9185.2 96
221.1327 3985.4 41
222.1042 3026.1 31
223.1118 46759.7 492
224.1192 3561.9 37
225.1156 4283.9 45
225.1275 70890.2 746
227.1068 3674.1 38
227.143 8723.9 91
233.1324 3578.9 37
235.1116 21288.4 224
235.1478 3194.6 33
237.0907 3186.1 33
237.1276 30986.8 326
239.1435 27002.8 284
241.1223 16699.9 175
243.1172 2915.8 30
245.1324 2319.5 24
247.1116 4536 47
249.1274 19042.3 200
251.1433 26665.4 280
253.1225 21015.6 221
253.1587 21170.7 222
257.1324 3252 34
259.1113 2535 26
260.1198 4349 45
261.1276 23562.2 248
262.1353 3695.9 38
263.1432 65047.5 685
265.1585 23270.7 245
269.1186 3201.2 33
269.1541 3389.2 35
275.1434 44735.8 471
277.1218 9459.6 99
278.1301 4491.1 47
279.1382 32681.2 344
280.1454 4553.7 47
283.1692 6965.9 73
288.1149 3207.3 33
295.1325 6515.1 68
297.1486 17239.3 181
309.1485 7474.4 78
311.1647 27832.8 293
357.1699 3603.7 37
//
