ACCESSION: MSBNK-LCSB-LU023953
RECORD_TITLE: Triamcinolone; LC-ESI-QFT; MS2; CE: 45; 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 3711
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3706
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5523318.217773
MS$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$SPLASH: splash10-004i-0459000000-15785dd05442f62d09b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0139 C3H3O2- 1 71.0139 1
73.0296 C3H5O2- 2 73.0295 0.89
85.0294 C4H5O2- 1 85.0295 -1.68
93.0345 C6H5O- 2 93.0346 -0.56
95.0501 C6H7O- 2 95.0502 -1.74
107.0502 C7H7O- 2 107.0502 -0.61
111.045 C6H7O2- 2 111.0452 -1.62
119.0502 C8H7O- 2 119.0502 0.08
121.0294 C7H5O2- 2 121.0295 -0.73
121.0659 C8H9O- 2 121.0659 -0.11
122.0373 C7H6O2- 2 122.0373 -0.13
123.0452 C7H7O2- 2 123.0452 0.58
131.0501 C9H7O- 2 131.0502 -0.78
133.0659 C9H9O- 2 133.0659 0.43
135.045 C8H7O2- 2 135.0452 -0.82
137.0604 C8H9O2- 2 137.0608 -2.65
144.0582 C10H8O- 2 144.0581 0.72
145.0294 C9H5O2- 2 145.0295 -0.78
145.0657 C10H9O- 2 145.0659 -1.58
147.0449 C9H7O2- 2 147.0452 -1.46
147.0816 C10H11O- 2 147.0815 0.24
148.0529 C9H8O2- 2 148.053 -0.61
149.0609 C9H9O2- 2 149.0608 0.33
157.0657 C11H9O- 2 157.0659 -1.36
158.0371 C10H6O2- 2 158.0373 -1.28
159.0815 C11H11O- 2 159.0815 -0.45
160.0529 C10H8O2- 2 160.053 -0.66
161.0609 C10H9O2- 2 161.0608 0.68
163.0765 C10H11O2- 2 163.0765 0.24
165.0554 C9H9O3- 2 165.0557 -1.8
171.0452 C11H7O2- 2 171.0452 0.09
171.0814 C12H11O- 2 171.0815 -0.77
172.0529 C11H8O2- 2 172.053 -0.25
173.0605 C11H9O2- 2 173.0608 -1.99
173.0973 C12H13O- 2 173.0972 0.43
174.0325 C10H6O3- 2 174.0322 1.5
175.04 C10H7O3- 2 175.0401 -0.23
175.0762 C11H11O2- 2 175.0765 -1.5
178.0636 C10H10O3- 2 178.0635 0.17
179.0714 C10H11O3- 2 179.0714 0.36
183.0812 C13H11O- 2 183.0815 -1.68
185.0608 C12H9O2- 2 185.0608 0.23
186.0692 C12H10O2- 2 186.0686 2.87
187.0401 C11H7O3- 2 187.0401 0.14
187.0756 C12H11O2- 2 187.0765 -4.47
188.0478 C11H8O3- 2 188.0479 -0.57
189.0559 C11H9O3- 2 189.0557 1.22
190.0637 C11H10O3- 2 190.0635 0.75
191.0719 C11H11O3- 2 191.0714 2.6
197.0972 C14H13O- 2 197.0972 0.19
199.0766 C13H11O2- 2 199.0765 0.87
201.0554 C12H9O3- 2 201.0557 -1.57
201.0921 C13H13O2- 2 201.0921 -0.25
203.0715 C12H11O3- 2 203.0714 0.73
209.097 C15H13O- 2 209.0972 -0.84
220.0892 C16H12O- 2 220.0894 -0.83
223.113 C16H15O- 2 223.1128 0.65
224.0843 C15H12O2- 2 224.0843 0.29
225.0923 C15H13O2- 2 225.0921 0.84
227.1076 C15H15O2- 2 227.1078 -0.49
232.0889 C17H12O- 2 232.0894 -2.06
233.0973 C17H13O- 2 233.0972 0.31
235.1129 C17H15O- 2 235.1128 0.39
237.0924 C16H13O2- 2 237.0921 1.08
238.0999 C16H14O2- 2 238.0999 -0.26
239.1077 C16H15O2- 2 239.1078 -0.38
241.1235 C16H17O2- 2 241.1234 0.4
245.097 C18H13O- 2 245.0972 -0.87
247.113 C18H15O- 2 247.1128 0.52
249.0924 C17H13O2- 2 249.0921 1.36
251.108 C17H15O2- 2 251.1078 1
253.1236 C17H17O2- 2 253.1234 0.95
259.077 C18H11O2- 2 259.0765 2.16
262.1002 C18H14O2- 2 262.0999 1.17
263.1077 C18H15O2- 2 263.1078 -0.39
264.115 C18H16O2- 2 264.1156 -2.17
265.1235 C18H17O2- 2 265.1234 0.32
266.0953 C17H14O3- 2 266.0948 1.57
267.1024 C17H15O3- 2 267.1027 -0.88
269.1187 C17H17O3- 2 269.1183 1.41
269.1554 C15H22FO3- 2 269.1558 -1.62
273.0916 C19H13O2- 2 273.0921 -1.74
274.1 C19H14O2- 2 274.0999 0.44
276.0796 C18H12O3- 2 276.0792 1.37
277.0872 C18H13O3- 2 277.087 0.77
277.1239 C19H17O2- 2 277.1234 1.84
281.1187 C18H17O3- 2 281.1183 1.23
282.1263 C18H18O3- 2 282.1261 0.42
283.1343 C18H19O3- 2 283.134 1.35
289.1231 C20H17O2- 2 289.1234 -1.1
291.1027 C19H15O3- 2 291.1027 0.11
292.1108 C19H16O3- 2 292.1105 1.21
293.1181 C19H17O3- 2 293.1183 -0.81
294.0902 C18H14O4- 2 294.0898 1.67
295.0981 C18H15O4- 2 295.0976 1.82
297.1495 C19H21O3- 2 297.1496 -0.46
307.1341 C20H19O3- 2 307.134 0.52
309.1137 C19H17O4- 2 309.1132 1.55
310.1213 C19H18O4- 2 310.1211 0.91
313.145 C19H21O4- 2 313.1445 1.46
322.1207 C20H18O4- 2 322.1211 -1.12
325.1447 C20H21O4- 2 325.1445 0.66
329.1196 C19H18FO4- 1 329.1195 0.51
337.1446 C21H21O4- 2 337.1445 0.18
345.1508 C20H22FO4- 1 345.1508 0.17
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
71.0139 15773.1 40
73.0296 19108.8 49
85.0294 5629.3 14
93.0345 3522.9 9
95.0501 3782 9
107.0502 14610.7 37
111.045 4668.3 12
119.0502 10358.3 26
121.0294 4303.1 11
121.0659 41378 107
122.0373 3011 7
123.0452 35786.9 92
131.0501 2999.3 7
133.0659 14241.5 36
135.045 8688.8 22
137.0604 4836.6 12
144.0582 3640.5 9
145.0294 2296.2 5
145.0657 9783.4 25
147.0449 3288.5 8
147.0816 3759.1 9
148.0529 2621.5 6
149.0609 10209.1 26
157.0657 6591.2 17
158.0371 2818.2 7
159.0815 5994.7 15
160.0529 5056.9 13
161.0609 13283 34
163.0765 4858 12
165.0554 6497 16
171.0452 14704.4 38
171.0814 4284.6 11
172.0529 6804 17
173.0605 9713.2 25
173.0973 2827.5 7
174.0325 26832.6 69
175.04 5595.3 14
175.0762 9775 25
178.0636 34034.4 88
179.0714 9307.8 24
183.0812 3808 9
185.0608 10925.7 28
186.0692 9344.4 24
187.0401 15721.5 40
187.0756 3211.9 8
188.0478 2834.9 7
189.0559 15252.1 39
190.0637 29965.8 77
191.0719 4829.6 12
197.0972 3838.8 9
199.0766 3265.6 8
201.0554 3473 8
201.0921 10339.6 26
203.0715 6964.2 18
209.097 8877.7 22
220.0892 6187.4 16
223.113 6140.7 15
224.0843 12035.3 31
225.0923 6482.6 16
227.1076 7710.8 19
232.0889 3182.1 8
233.0973 4479.7 11
235.1129 17487.5 45
237.0924 14697.9 38
238.0999 9127.2 23
239.1077 13465.5 34
241.1235 12974.3 33
245.097 2923.7 7
247.113 2926.4 7
249.0924 24032.4 62
251.108 9298.2 24
253.1236 9355.9 24
259.077 3589.7 9
262.1002 4280 11
263.1077 7635.9 19
264.115 4443.2 11
265.1235 19511.9 50
266.0953 6800.6 17
267.1024 7152.4 18
269.1187 3905.3 10
269.1554 2312.9 5
273.0916 5310.7 13
274.1 5650.8 14
276.0796 14098.9 36
277.0872 41524 107
277.1239 4166.3 10
281.1187 25243.4 65
282.1263 12279.1 31
283.1343 4612.4 11
289.1231 9391.6 24
291.1027 36155.6 93
292.1108 50651.2 131
293.1181 4813.6 12
294.0902 19220 49
295.0981 6880.2 17
297.1495 15332.8 39
307.1341 52561 136
309.1137 34084.4 88
310.1213 146814 379
313.145 8413.1 21
322.1207 6972.5 18
325.1447 386091.2 999
329.1196 19607.3 50
337.1446 11640.6 30
345.1508 209141.2 541
//
