ACCESSION: MSBNK-LCSB-LU023902
RECORD_TITLE: Triamcinolone; 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 239
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7689
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7684
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triamcinolone
CH$NAME: (8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H27FO6
CH$EXACT_MASS: 394.1792
CH$SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
CH$LINK: CAS
124-94-7
CH$LINK: CHEBI
9667
CH$LINK: KEGG
D00385
CH$LINK: PUBCHEM
CID:31307
CH$LINK: INCHIKEY
GFNANZIMVAIWHM-OBYCQNJPSA-N
CH$LINK: CHEMSPIDER
29046
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2145089
MS$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$SPLASH: splash10-01rj-0591000000-694ab73f367bee73b3de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.64
65.0384 C5H5+ 1 65.0386 -2.3
81.0698 C6H9+ 2 81.0699 -0.53
87.0441 C4H7O2+ 2 87.0441 -0.05
93.07 C7H9+ 2 93.0699 1.52
95.0492 C6H7O+ 2 95.0491 0.42
95.0853 C7H11+ 2 95.0855 -2.23
97.0648 C6H9O+ 2 97.0648 -0.39
101.0234 C4H5O3+ 2 101.0233 0.61
105.0699 C8H9+ 2 105.0699 0.69
109.0645 C7H9O+ 2 109.0648 -2.25
115.0391 C5H7O3+ 2 115.039 1.08
121.0648 C8H9O+ 2 121.0648 0.25
123.0443 C7H7O2+ 2 123.0441 1.93
123.0809 C8H11O+ 2 123.0804 3.66
125.0599 C7H9O2+ 2 125.0597 1.17
131.0857 C10H11+ 2 131.0855 1.64
133.0647 C9H9O+ 2 133.0648 -0.46
135.0803 C9H11O+ 2 135.0804 -0.97
137.0599 C8H9O2+ 2 137.0597 1.27
143.0858 C11H11+ 2 143.0855 2.04
145.0646 C10H9O+ 2 145.0648 -1.26
145.1011 C11H13+ 2 145.1012 -0.37
147.0805 C10H11O+ 2 147.0804 0.56
155.07 C8H11O3+ 2 155.0703 -1.57
155.0859 C12H11+ 2 155.0855 2.58
159.0806 C11H11O+ 2 159.0804 1.3
161.0961 C11H13O+ 2 161.0961 -0.1
169.0651 C12H9O+ 2 169.0648 1.75
171.0805 C12H11O+ 2 171.0804 0.42
171.1171 C13H15+ 2 171.1168 1.35
173.0961 C12H13O+ 2 173.0961 -0.08
181.1013 C14H13+ 2 181.1012 0.68
183.0807 C13H11O+ 2 183.0804 1.18
185.0964 C13H13O+ 2 185.0961 1.78
187.0757 C12H11O2+ 2 187.0754 1.93
197.0964 C14H13O+ 2 197.0961 1.55
197.1322 C15H17+ 2 197.1325 -1.59
199.1119 C14H15O+ 2 199.1117 1.05
207.1169 C16H15+ 2 207.1168 0.42
209.0962 C15H13O+ 2 209.0961 0.65
211.1121 C15H15O+ 2 211.1117 1.85
213.1274 C15H17O+ 2 213.1274 -0.19
221.0952 C16H13O+ 2 221.0961 -3.86
221.1323 C17H17+ 2 221.1325 -0.87
222.1038 C16H14O+ 2 222.1039 -0.46
223.112 C16H15O+ 2 223.1117 1.21
224.1198 C16H16O+ 2 224.1196 0.96
225.1276 C16H17O+ 2 225.1274 0.71
235.112 C17H15O+ 2 235.1117 0.96
237.1275 C17H17O+ 2 237.1274 0.55
239.1432 C17H19O+ 2 239.143 0.85
241.1221 C16H17O2+ 2 241.1223 -0.72
249.1276 C18H17O+ 2 249.1274 1.02
251.1435 C18H19O+ 2 251.143 1.67
253.1227 C17H17O2+ 2 253.1223 1.43
255.1376 C17H19O2+ 2 255.138 -1.29
260.1197 C19H16O+ 2 260.1196 0.37
261.1278 C19H17O+ 2 261.1274 1.62
262.1355 C19H18O+ 2 262.1352 0.99
263.1434 C19H19O+ 2 263.143 1.53
265.1588 C19H21O+ 2 265.1587 0.52
267.1382 C18H19O2+ 2 267.138 1.04
275.1428 C20H19O+ 2 275.143 -0.99
277.1218 C19H17O2+ 2 277.1223 -1.91
279.1387 C16H20FO3+ 2 279.1391 -1.58
280.1462 C19H20O2+ 2 280.1458 1.48
281.1539 C19H21O2+ 2 281.1536 1.11
291.1379 C20H19O2+ 2 291.138 -0.24
293.1533 C20H21O2+ 2 293.1536 -1.04
303.1379 C21H19O2+ 2 303.138 -0.26
339.1595 C21H23O4+ 2 339.1591 1.18
357.1701 C21H25O5+ 2 357.1697 1.34
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
55.0178 3554.9 61
65.0384 1719.3 29
81.0698 3091.2 53
87.0441 5579.1 96
93.07 4458.8 77
95.0492 4431.3 76
95.0853 1885 32
97.0648 2072.6 35
101.0234 3704.1 64
105.0699 4481.8 77
109.0645 3972.5 68
115.0391 5746.9 99
121.0648 9269.1 160
123.0443 2215.5 38
123.0809 2409.3 41
125.0599 6131.3 106
131.0857 3787.8 65
133.0647 5228.3 90
135.0803 10050 174
137.0599 6657.3 115
143.0858 4484.5 77
145.0646 2410.2 41
145.1011 1983.3 34
147.0805 35955.9 622
155.07 4262.1 73
155.0859 2091.5 36
159.0806 6826.7 118
161.0961 6779 117
169.0651 2830.3 49
171.0805 16681.4 289
171.1171 4214.3 73
173.0961 7703.8 133
181.1013 3533.1 61
183.0807 3089.9 53
185.0964 11477 198
187.0757 9121.2 158
197.0964 9545.4 165
197.1322 3032.9 52
199.1119 6343.8 109
207.1169 3183.2 55
209.0962 5916.8 102
211.1121 9926.7 171
213.1274 21046.2 364
221.0952 3176.9 55
221.1323 2511.9 43
222.1038 1792.6 31
223.112 18354.6 317
224.1198 7934.8 137
225.1276 57663.1 999
235.112 11489.3 199
237.1275 34372.6 595
239.1432 17621.1 305
241.1221 9537.6 165
249.1276 9113.6 157
251.1435 11178.5 193
253.1227 4756.2 82
255.1376 2300.4 39
260.1197 4881.6 84
261.1278 10022.4 173
262.1355 7580.9 131
263.1434 21799.6 377
265.1588 5176.5 89
267.1382 4250.3 73
275.1428 13333 230
277.1218 3841.8 66
279.1387 11943.9 206
280.1462 3658.6 63
281.1539 10548.7 182
291.1379 7338.3 127
293.1533 14533.6 251
303.1379 7412.2 128
339.1595 19786.5 342
357.1701 23622.5 409
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