ACCESSION: MSBNK-LCSB-LU023956
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 90; 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 3715
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3712
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
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$CHROMATOGRAPHY: RETENTION_TIME 14.609 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 288.1355
MS$FOCUSED_ION: PRECURSOR_M/Z 393.1719
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4856704.706543
MS$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$SPLASH: splash10-00di-0960000000-3136c4a122aec309e8d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0348 C4H5O- 2 69.0346 2.52
71.0139 C3H3O2- 1 71.0139 0.04
79.0553 C6H7- 2 79.0553 -0.34
81.0346 C5H5O- 2 81.0346 0.21
83.0502 C5H7O- 2 83.0502 -0.25
93.0345 C6H5O- 2 93.0346 -0.81
95.0501 C6H7O- 2 95.0502 -1.42
107.0502 C7H7O- 2 107.0502 -0.04
108.0216 C6H4O2- 2 108.0217 -0.29
109.0294 C6H5O2- 2 109.0295 -0.6
109.0659 C7H9O- 2 109.0659 0.09
119.0502 C8H7O- 2 119.0502 -0.43
121.0295 C7H5O2- 2 121.0295 -0.42
121.0659 C8H9O- 2 121.0659 0.27
122.0373 C7H6O2- 2 122.0373 -0.45
123.0452 C7H7O2- 2 123.0452 0.27
130.0425 C9H6O- 2 130.0424 0.48
131.0503 C9H7O- 2 131.0502 0.27
133.0659 C9H9O- 2 133.0659 0.32
134.037 C8H6O2- 2 134.0373 -2.79
135.0452 C8H7O2- 2 135.0452 0.54
143.0503 C10H7O- 2 143.0502 0.39
145.0296 C9H5O2- 2 145.0295 0.48
145.0661 C10H9O- 2 145.0659 1.26
146.0373 C9H6O2- 2 146.0373 -0.34
147.0453 C9H7O2- 2 147.0452 0.92
147.0819 C10H11O- 2 147.0815 2.42
148.0529 C9H8O2- 2 148.053 -0.3
149.0608 C9H9O2- 2 149.0608 0.23
157.0658 C11H9O- 2 157.0659 -0.59
158.0373 C10H6O2- 2 158.0373 -0.22
159.0453 C10H7O2- 2 159.0452 1.24
159.0818 C11H11O- 2 159.0815 1.95
160.0529 C10H8O2- 2 160.053 -0.76
161.0607 C10H9O2- 2 161.0608 -0.74
167.0501 C12H7O- 2 167.0502 -0.77
169.0659 C12H9O- 2 169.0659 0.27
171.0452 C11H7O2- 2 171.0452 0
171.0814 C12H11O- 2 171.0815 -1.03
172.0533 C11H8O2- 2 172.053 2.06
173.0245 C10H5O3- 2 173.0244 0.35
173.0605 C11H9O2- 2 173.0608 -1.47
174.0323 C10H6O3- 2 174.0322 0.54
175.04 C10H7O3- 2 175.0401 -0.41
181.0657 C13H9O- 2 181.0659 -1.06
182.0736 C13H10O- 2 182.0737 -0.79
183.0813 C13H11O- 2 183.0815 -1.35
185.0609 C12H9O2- 2 185.0608 0.56
187.0398 C11H7O3- 2 187.0401 -1.33
187.0765 C12H11O2- 2 187.0765 0.01
189.0558 C11H9O3- 2 189.0557 0.25
193.066 C14H9O- 2 193.0659 0.45
195.0813 C14H11O- 2 195.0815 -1.01
197.0607 C13H9O2- 2 197.0608 -0.31
197.0972 C14H13O- 2 197.0972 0.11
199.0767 C13H11O2- 2 199.0765 1.1
207.0816 C15H11O- 2 207.0815 0.3
208.0896 C15H12O- 2 208.0894 1.27
209.0604 C14H9O2- 2 209.0608 -2.04
209.0974 C15H13O- 2 209.0972 1.13
210.069 C14H10O2- 2 210.0686 1.54
211.0762 C14H11O2- 2 211.0765 -1.13
219.0818 C16H11O- 2 219.0815 1.11
220.0888 C16H12O- 2 220.0894 -2.35
221.0969 C16H13O- 2 221.0972 -1.09
222.0688 C15H10O2- 2 222.0686 0.82
223.0766 C15H11O2- 2 223.0765 0.83
224.084 C15H12O2- 2 224.0843 -1.28
225.0919 C15H13O2- 2 225.0921 -0.99
227.1083 C12H16FO3- 2 227.1089 -2.5
231.0815 C17H11O- 2 231.0815 -0.03
232.0891 C17H12O- 2 232.0894 -1.34
233.0974 C17H13O- 2 233.0972 1.1
235.076 C16H11O2- 2 235.0765 -1.98
235.1128 C17H15O- 2 235.1128 -0.19
236.0843 C16H12O2- 2 236.0843 0.3
237.092 C16H13O2- 2 237.0921 -0.27
238.0992 C16H14O2- 2 238.0999 -2.95
245.0973 C18H13O- 2 245.0972 0.5
247.0763 C17H11O2- 2 247.0765 -0.81
248.0842 C17H12O2- 2 248.0843 -0.3
249.0922 C17H13O2- 2 249.0921 0.32
258.0691 C18H10O2- 2 258.0686 1.98
259.0769 C18H11O2- 2 259.0765 1.69
260.0844 C18H12O2- 2 260.0843 0.34
261.0914 C18H13O2- 2 261.0921 -2.52
263.1076 C18H15O2- 2 263.1078 -0.62
265.0873 C17H13O3- 2 265.087 0.93
273.0924 C19H13O2- 2 273.0921 1.16
275.0712 C18H11O3- 2 275.0714 -0.46
276.0791 C18H12O3- 2 276.0792 -0.51
291.1022 C19H15O3- 2 291.1027 -1.67
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
69.0348 3349.8 106
71.0139 6426.6 205
79.0553 2185.4 69
81.0346 2512 80
83.0502 3544.5 113
93.0345 6621.7 211
95.0501 3365.3 107
107.0502 9422.1 300
108.0216 3046.7 97
109.0294 4761.2 151
109.0659 1822 58
119.0502 12192.9 389
121.0295 7968.3 254
121.0659 15725.6 501
122.0373 7631.5 243
123.0452 13415.1 428
130.0425 14774.1 471
131.0503 11408.9 364
133.0659 11744.9 374
134.037 3115.5 99
135.0452 3601.8 114
143.0503 31305.8 999
145.0296 9397 299
145.0661 20389.9 650
146.0373 5488.5 175
147.0453 15411 491
147.0819 2699.3 86
148.0529 3191.1 101
149.0608 5963.9 190
157.0658 21486 685
158.0373 8388.6 267
159.0453 10313.6 329
159.0818 3639.1 116
160.0529 3609.7 115
161.0607 7885.2 251
167.0501 3836.1 122
169.0659 7935.2 253
171.0452 24510 782
171.0814 4321.2 137
172.0533 2298 73
173.0245 20865.7 665
173.0605 12428.4 396
174.0323 23515.7 750
175.04 5611.9 179
181.0657 2241.5 71
182.0736 4402.5 140
183.0813 5661 180
185.0609 15058.4 480
187.0398 2326.3 74
187.0765 3295 105
189.0558 6515.2 207
193.066 12503.6 399
195.0813 8801.8 280
197.0607 5262.1 167
197.0972 4259.4 135
199.0767 2271 72
207.0816 14304.7 456
208.0896 4244 135
209.0604 4256.9 135
209.0974 16884 538
210.069 2452.4 78
211.0762 8460.9 269
219.0818 10133.9 323
220.0888 4522.5 144
221.0969 11288.1 360
222.0688 8492.7 271
223.0766 7223.8 230
224.084 6962.5 222
225.0919 5329 170
227.1083 2607.5 83
231.0815 10439.8 333
232.0891 8115.1 258
233.0974 10109.3 322
235.076 5839.5 186
235.1128 20848.2 665
236.0843 3695.3 117
237.092 11712.7 373
238.0992 2033 64
245.0973 2967.2 94
247.0763 14341.4 457
248.0842 7478.7 238
249.0922 12104.1 386
258.0691 11721.1 374
259.0769 11584.7 369
260.0844 15638.9 499
261.0914 4522 144
263.1076 7167.1 228
265.0873 3520.1 112
273.0924 3086.1 98
275.0712 15055 480
276.0791 15382.7 490
291.1022 2919.1 93
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