ACCESSION: MSBNK-LCSB-LU023955
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 75; 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 3708
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3707
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 5317829.495117
MS$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$SPLASH: splash10-00fr-0970000000-014db1fe758e2214f795
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0346 C4H5O- 1 69.0346 0.09
71.0139 C3H3O2- 1 71.0139 0.25
73.0296 C3H5O2- 2 73.0295 1.52
79.0552 C6H7- 1 79.0553 -2.08
81.0346 C5H5O- 2 81.0346 0.12
83.0504 C5H7O- 2 83.0502 1.5
85.0296 C4H5O2- 2 85.0295 1.46
93.0347 C6H5O- 2 93.0346 1.32
95.0503 C6H7O- 2 95.0502 0.91
107.0503 C7H7O- 2 107.0502 0.31
108.0218 C6H4O2- 2 108.0217 1.55
111.0451 C6H7O2- 2 111.0452 -0.18
119.0503 C8H7O- 2 119.0502 0.4
121.0295 C7H5O2- 2 121.0295 -0.1
121.0659 C8H9O- 2 121.0659 0.2
122.0375 C7H6O2- 2 122.0373 1.05
123.0452 C7H7O2- 2 123.0452 0.33
130.0425 C9H6O- 2 130.0424 0.95
131.0503 C9H7O- 2 131.0502 0.15
133.0659 C9H9O- 2 133.0659 0.2
135.0453 C8H7O2- 2 135.0452 0.87
137.0607 C8H9O2- 2 137.0608 -0.76
143.0501 C10H7O- 2 143.0502 -0.79
144.0582 C10H8O- 2 144.0581 1.25
145.0297 C9H5O2- 2 145.0295 1.11
145.0659 C10H9O- 2 145.0659 0.21
147.0452 C9H7O2- 2 147.0452 0.09
147.0816 C10H11O- 2 147.0815 0.56
148.0529 C9H8O2- 2 148.053 -0.2
149.0606 C9H9O2- 2 149.0608 -1.51
157.0659 C11H9O- 2 157.0659 -0.1
159.0451 C10H7O2- 2 159.0452 -0.4
159.0816 C11H11O- 2 159.0815 0.41
160.0534 C10H8O2- 2 160.053 2.58
161.0608 C10H9O2- 2 161.0608 -0.26
163.0763 C10H11O2- 2 163.0765 -0.88
167.0505 C12H7O- 2 167.0502 1.7
169.0658 C12H9O- 2 169.0659 -0.72
171.0451 C11H7O2- 2 171.0452 -0.09
171.0817 C12H11O- 2 171.0815 0.66
172.0532 C11H8O2- 2 172.053 1.35
173.0248 C10H5O3- 2 173.0244 2.11
173.0607 C11H9O2- 2 173.0608 -0.32
173.0972 C12H13O- 2 173.0972 -0.1
174.0321 C10H6O3- 2 174.0322 -0.69
175.04 C10H7O3- 2 175.0401 -0.32
175.0764 C11H11O2- 2 175.0765 -0.37
178.0635 C10H10O3- 2 178.0635 -0.09
181.0659 C13H9O- 2 181.0659 0.2
182.0735 C13H10O- 2 182.0737 -1.04
183.0815 C13H11O- 2 183.0815 -0.02
185.0609 C12H9O2- 2 185.0608 0.31
186.0687 C12H10O2- 2 186.0686 0.57
187.0404 C11H7O3- 2 187.0401 1.61
187.0758 C12H11O2- 2 187.0765 -3.57
188.0476 C11H8O3- 2 188.0479 -1.63
189.0558 C11H9O3- 2 189.0557 0.41
190.0633 C11H10O3- 2 190.0635 -1.42
193.0658 C14H9O- 2 193.0659 -0.26
195.0816 C14H11O- 2 195.0815 0.24
197.0612 C13H9O2- 2 197.0608 1.86
197.0975 C14H13O- 2 197.0972 1.5
199.0761 C13H11O2- 2 199.0765 -1.73
207.0819 C15H11O- 2 207.0815 1.93
208.0896 C15H12O- 2 208.0894 0.9
209.0604 C14H9O2- 2 209.0608 -1.75
209.0972 C15H13O- 2 209.0972 0.11
210.0686 C14H10O2- 2 210.0686 0.09
211.0763 C14H11O2- 2 211.0765 -0.62
219.0817 C16H11O- 2 219.0815 0.69
220.0892 C16H12O- 2 220.0894 -0.55
221.0972 C16H13O- 2 221.0972 0.02
222.0688 C15H10O2- 2 222.0686 0.68
223.0765 C15H11O2- 2 223.0765 0.28
224.0846 C15H12O2- 2 224.0843 1.38
225.092 C15H13O2- 2 225.0921 -0.65
226.1004 C15H14O2- 2 226.0999 1.93
227.1081 C15H15O2- 2 227.1078 1.66
231.082 C17H11O- 2 231.0815 2.08
232.0896 C17H12O- 2 232.0894 1.16
233.0969 C17H13O- 2 233.0972 -1.39
235.0768 C16H11O2- 2 235.0765 1.53
235.1126 C17H15O- 2 235.1128 -1.04
236.0847 C16H12O2- 2 236.0843 1.92
237.0922 C16H13O2- 2 237.0921 0.57
238.0995 C16H14O2- 2 238.0999 -1.67
239.1077 C16H15O2- 2 239.1078 -0.12
245.0975 C18H13O- 2 245.0972 1.44
247.0765 C17H11O2- 2 247.0765 0.3
247.1132 C18H15O- 2 247.1128 1.44
248.0848 C17H12O2- 2 248.0843 1.97
249.0918 C17H13O2- 2 249.0921 -1.21
251.1082 C17H15O2- 2 251.1078 1.79
253.1233 C17H17O2- 2 253.1234 -0.25
258.0688 C18H10O2- 2 258.0686 0.68
259.0766 C18H11O2- 2 259.0765 0.39
260.0846 C18H12O2- 2 260.0843 1.16
261.0919 C18H13O2- 2 261.0921 -0.88
262.0996 C18H14O2- 2 262.0999 -1.16
263.1079 C18H15O2- 2 263.1078 0.66
265.0876 C17H13O3- 2 265.087 2.08
267.1033 C14H16FO4- 2 267.1038 -1.85
273.0923 C19H13O2- 2 273.0921 0.6
275.0714 C18H11O3- 2 275.0714 0.2
275.1079 C19H15O2- 2 275.1078 0.62
276.0794 C18H12O3- 2 276.0792 0.6
277.0869 C18H13O3- 2 277.087 -0.55
281.1185 C18H17O3- 2 281.1183 0.8
292.1103 C19H16O3- 2 292.1105 -0.67
293.1183 C19H17O3- 2 293.1183 0.02
295.0982 C18H15O4- 2 295.0976 1.93
309.1124 C19H17O4- 2 309.1132 -2.6
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
69.0346 3399.4 78
71.0139 12546.3 288
73.0296 5304.7 122
79.0552 2642.5 60
81.0346 2018.7 46
83.0504 4967.6 114
85.0296 2198 50
93.0347 8017.7 184
95.0503 6451 148
107.0503 18080.5 416
108.0218 4573.7 105
111.0451 4463.9 102
119.0503 14549.3 334
121.0295 9523.4 219
121.0659 34827.7 801
122.0375 7274 167
123.0452 23498.3 540
130.0425 13369.2 307
131.0503 11331.6 260
133.0659 17803.2 409
135.0453 7520.2 173
137.0607 3018.9 69
143.0501 22786 524
144.0582 6009.6 138
145.0297 4384.9 100
145.0659 25623.4 589
147.0452 15324.1 352
147.0816 10178.9 234
148.0529 2639.6 60
149.0606 11480.4 264
157.0659 20940.3 482
159.0451 10100.6 232
159.0816 5790.2 133
160.0534 5449.5 125
161.0608 14967.1 344
163.0763 2176.9 50
167.0505 2320.8 53
169.0658 3774.4 86
171.0451 29594.8 681
171.0817 6688.8 153
172.0532 4586.8 105
173.0248 10942.5 251
173.0607 24674.3 568
173.0972 2270.9 52
174.0321 39490.2 909
175.04 15151.1 348
175.0764 4222.7 97
178.0635 3918.5 90
181.0659 3919.5 90
182.0735 3090 71
183.0815 6428.1 147
185.0609 23581.3 542
186.0687 4164.7 95
187.0404 6417.7 147
187.0758 4574.3 105
188.0476 2774.1 63
189.0558 20889.6 480
190.0633 3519.9 81
193.0658 5721.1 131
195.0816 8742.7 201
197.0612 4880 112
197.0975 10712.4 246
199.0761 3248.2 74
207.0819 9808.6 225
208.0896 5155.8 118
209.0604 2371.6 54
209.0972 16461.8 378
210.0686 2624.3 60
211.0763 11506.8 264
219.0817 6558.7 150
220.0892 7894.6 181
221.0972 11991.2 276
222.0688 5719.4 131
223.0765 6639.9 152
224.0846 11925.4 274
225.092 11400.9 262
226.1004 3344.8 76
227.1081 8041.5 185
231.082 4432 102
232.0896 5190 119
233.0969 8982 206
235.0768 7972.1 183
235.1126 28878.4 664
236.0847 5858.7 134
237.0922 27378.9 630
238.0995 3301.4 76
239.1077 7277.7 167
245.0975 5714.1 131
247.0765 12136.8 279
247.1132 3467.4 79
248.0848 8512.9 195
249.0918 25257.8 581
251.1082 5229.8 120
253.1233 2534.4 58
258.0688 7380.4 169
259.0766 13341 307
260.0846 15836.3 364
261.0919 7460.7 171
262.0996 2282.5 52
263.1079 20552.2 473
265.0876 6808.4 156
267.1033 7134.4 164
273.0923 8540.7 196
275.0714 17056.1 392
275.1079 2525.3 58
276.0794 24379.9 561
277.0869 43395.9 999
281.1185 6392.7 147
292.1103 3021.1 69
293.1183 2866.6 65
295.0982 2302.8 53
309.1124 9676.6 222
//
