ACCESSION: MSBNK-LCSB-LU023954
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 60; 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 3717
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3716
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 4466111.521484
MS$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$SPLASH: splash10-00fr-0981000000-9cbc3aed4acc3fd72747
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0346 C4H5O- 1 69.0346 0.64
71.0139 C3H3O2- 1 71.0139 0.25
73.0295 C3H5O2- 1 73.0295 0.37
81.0347 C5H5O- 2 81.0346 0.87
83.0502 C5H7O- 2 83.0502 -0.16
85.0295 C4H5O2- 2 85.0295 0.29
93.0346 C6H5O- 2 93.0346 0.01
95.0504 C6H7O- 2 95.0502 1.55
107.0502 C7H7O- 2 107.0502 -0.68
109.0295 C6H5O2- 2 109.0295 -0.46
109.0658 C7H9O- 2 109.0659 -0.96
111.0452 C6H7O2- 2 111.0452 0.57
119.0502 C8H7O- 2 119.0502 -0.05
121.0295 C7H5O2- 2 121.0295 -0.04
121.0659 C8H9O- 2 121.0659 0.08
122.0375 C7H6O2- 2 122.0373 1.8
123.0451 C7H7O2- 2 123.0452 -0.29
130.0423 C9H6O- 2 130.0424 -0.93
131.0501 C9H7O- 2 131.0502 -1.01
133.0659 C9H9O- 2 133.0659 0.43
134.0377 C8H6O2- 2 134.0373 2.91
135.0451 C8H7O2- 2 135.0452 -0.03
137.0605 C8H9O2- 2 137.0608 -2.1
143.0503 C10H7O- 2 143.0502 0.28
144.0579 C10H8O- 2 144.0581 -0.87
145.0294 C9H5O2- 2 145.0295 -0.89
145.0658 C10H9O- 2 145.0659 -0.32
146.0374 C9H6O2- 2 146.0373 0.6
147.045 C9H7O2- 2 147.0452 -0.74
147.0814 C10H11O- 2 147.0815 -0.69
148.053 C9H8O2- 2 148.053 0.11
149.0608 C9H9O2- 2 149.0608 0.13
157.0658 C11H9O- 2 157.0659 -0.49
158.0369 C10H6O2- 2 158.0373 -2.54
159.0453 C10H7O2- 2 159.0452 0.66
159.0816 C11H11O- 2 159.0815 0.22
160.0531 C10H8O2- 2 160.053 1.05
161.0607 C10H9O2- 2 161.0608 -0.93
163.0768 C10H11O2- 2 163.0765 2.11
171.0452 C11H7O2- 2 171.0452 0.26
171.0816 C12H11O- 2 171.0815 0.13
172.053 C11H8O2- 2 172.053 -0.07
173.0245 C10H5O3- 2 173.0244 0.44
173.0607 C11H9O2- 2 173.0608 -0.58
173.0975 C12H13O- 2 173.0972 1.57
174.0323 C10H6O3- 2 174.0322 0.1
175.0401 C10H7O3- 2 175.0401 -0.06
175.0764 C11H11O2- 2 175.0765 -0.28
178.0637 C10H10O3- 2 178.0635 0.68
183.0814 C13H11O- 2 183.0815 -0.52
185.0606 C12H9O2- 2 185.0608 -0.93
186.069 C12H10O2- 2 186.0686 1.88
187.0401 C11H7O3- 2 187.0401 0.06
187.0763 C12H11O2- 2 187.0765 -0.88
188.0479 C11H8O3- 2 188.0479 -0.09
189.0559 C11H9O3- 2 189.0557 0.82
190.0637 C11H10O3- 2 190.0635 0.59
191.0713 C11H11O3- 2 191.0714 -0.44
195.0815 C14H11O- 2 195.0815 -0.07
197.0608 C13H9O2- 2 197.0608 -0.16
197.097 C14H13O- 2 197.0972 -1.05
199.0764 C13H11O2- 2 199.0765 -0.28
201.0558 C12H9O3- 2 201.0557 0.33
201.092 C13H13O2- 2 201.0921 -0.55
203.0718 C12H11O3- 2 203.0714 1.93
207.0814 C15H11O- 2 207.0815 -0.73
208.0896 C15H12O- 2 208.0894 1.2
209.097 C15H13O- 2 209.0972 -0.77
211.0764 C14H11O2- 2 211.0765 -0.41
220.0893 C16H12O- 2 220.0894 -0.2
221.0973 C16H13O- 2 221.0972 0.5
223.0768 C15H11O2- 2 223.0765 1.37
223.113 C16H15O- 2 223.1128 0.93
224.0844 C15H12O2- 2 224.0843 0.36
225.0922 C15H13O2- 2 225.0921 0.43
226.0999 C15H14O2- 2 226.0999 0.04
227.1085 C12H16FO3- 2 227.1089 -1.56
232.089 C17H12O- 2 232.0894 -1.67
233.0968 C17H13O- 2 233.0972 -1.52
235.0766 C16H11O2- 2 235.0765 0.62
235.1128 C17H15O- 2 235.1128 -0.06
237.0921 C16H13O2- 2 237.0921 -0.14
238.1 C16H14O2- 2 238.0999 0.51
239.108 C16H15O2- 2 239.1078 1.22
241.1233 C16H17O2- 2 241.1234 -0.61
245.0972 C18H13O- 2 245.0972 -0.12
247.0765 C17H11O2- 2 247.0765 0.24
247.1134 C18H15O- 2 247.1128 2.31
248.084 C17H12O2- 2 248.0843 -1.29
249.0922 C17H13O2- 2 249.0921 0.44
251.1081 C17H15O2- 2 251.1078 1.25
253.123 C17H17O2- 2 253.1234 -1.7
259.0766 C18H11O2- 2 259.0765 0.74
260.0842 C18H12O2- 2 260.0843 -0.25
261.0915 C18H13O2- 2 261.0921 -2.16
263.1075 C18H15O2- 2 263.1078 -1.08
264.1159 C18H16O2- 2 264.1156 1.3
265.0871 C17H13O3- 2 265.087 0.24
265.1234 C18H17O2- 2 265.1234 -0.02
266.0943 C17H14O3- 2 266.0948 -2.22
267.1025 C17H15O3- 2 267.1027 -0.66
269.1165 C17H17O3- 2 269.1183 -6.64
273.0925 C19H13O2- 2 273.0921 1.39
274.0995 C19H14O2- 2 274.0999 -1.67
275.0709 C18H11O3- 2 275.0714 -1.79
275.108 C19H15O2- 2 275.1078 0.73
276.079 C18H12O3- 2 276.0792 -0.62
277.0869 C18H13O3- 2 277.087 -0.33
279.1389 C19H19O2- 2 279.1391 -0.45
281.1177 C18H17O3- 2 281.1183 -2.35
282.126 C18H18O3- 2 282.1261 -0.33
289.1235 C20H17O2- 2 289.1234 0.38
291.1027 C19H15O3- 2 291.1027 0.21
292.1104 C19H16O3- 2 292.1105 -0.46
293.118 C19H17O3- 2 293.1183 -0.92
294.0898 C18H14O4- 2 294.0898 0.11
295.0977 C18H15O4- 2 295.0976 0.48
297.1497 C19H21O3- 2 297.1496 0.36
307.1342 C20H19O3- 2 307.134 0.62
309.113 C19H17O4- 2 309.1132 -0.62
310.1214 C19H18O4- 2 310.1211 1.11
325.1446 C20H21O4- 2 325.1445 0.19
345.1508 C20H22FO4- 1 345.1508 0.17
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
69.0346 3192.1 47
71.0139 17230.6 258
73.0295 9206.3 138
81.0347 2756.4 41
83.0502 3150.2 47
85.0295 4168.5 62
93.0346 7164.8 107
95.0504 4651.3 69
107.0502 13370.7 200
109.0295 3186.6 47
109.0658 2890.2 43
111.0452 7240.8 108
119.0502 14409.6 216
121.0295 6982.9 104
121.0659 44082.8 661
122.0375 4613.2 69
123.0451 26478.8 397
130.0423 6851.3 102
131.0501 7820.9 117
133.0659 20235.7 303
134.0377 2309 34
135.0451 8737.9 131
137.0605 3718.1 55
143.0503 9133.4 137
144.0579 6553.6 98
145.0294 2526.2 37
145.0658 18958.7 284
146.0374 2865.5 42
147.045 8299.5 124
147.0814 10859.8 162
148.053 3474.5 52
149.0608 14992 224
157.0658 12366.3 185
158.0369 3079.3 46
159.0453 6304.9 94
159.0816 8878.3 133
160.0531 9281.8 139
161.0607 17482.4 262
163.0768 3937.1 59
171.0452 29937.8 449
171.0816 4243.8 63
172.053 6056.7 90
173.0245 3830.3 57
173.0607 16364 245
173.0975 4000.3 60
174.0323 38825.9 582
175.0401 16628 249
175.0764 12488.7 187
178.0637 13597 204
183.0814 4572.2 68
185.0606 18311.7 274
186.069 10272.3 154
187.0401 11730.6 176
187.0763 4562.1 68
188.0479 4080.8 61
189.0559 23873.6 358
190.0637 19082 286
191.0713 2370.1 35
195.0815 5992.1 89
197.0608 3232.5 48
197.097 9098.2 136
199.0764 2219.9 33
201.0558 2991.7 44
201.092 6770.5 101
203.0718 2389.2 35
207.0814 6788.6 101
208.0896 5685 85
209.097 13759.9 206
211.0764 6467.4 97
220.0893 5379.8 80
221.0973 6252.8 93
223.0768 6167.5 92
223.113 5056.4 75
224.0844 12222.1 183
225.0922 10732.7 161
226.0999 4516.1 67
227.1085 10033.9 150
232.089 4160.2 62
233.0968 9058 135
235.0766 2714.7 40
235.1128 26390.2 395
237.0921 37019.5 555
238.1 6455.6 96
239.108 8511.2 127
241.1233 8512.4 127
245.0972 2718.5 40
247.0765 4165.3 62
247.1134 5130.9 76
248.084 3200 48
249.0922 28921.8 433
251.1081 6951.6 104
253.123 5528.7 82
259.0766 7587.9 113
260.0842 5805.7 87
261.0915 5968.9 89
263.1075 21377.2 320
264.1159 3530 52
265.0871 5442.5 81
265.1234 6832.3 102
266.0943 4333.2 65
267.1025 10823.3 162
269.1165 2678.9 40
273.0925 8124.4 121
274.0995 5545.2 83
275.0709 8801.6 132
275.108 3595.1 53
276.079 23099.4 346
277.0869 66579.3 999
279.1389 3813.8 57
281.1177 16960.9 254
282.126 10956.6 164
289.1235 3362 50
291.1027 30775.3 461
292.1104 17408.8 261
293.118 7618.4 114
294.0898 10734.6 161
295.0977 8756.6 131
297.1497 6289.4 94
307.1342 4273.1 64
309.113 21083.2 316
310.1214 21569.1 323
325.1446 54565.2 818
345.1508 8033.9 120
//
