ACCESSION: MSBNK-LCSB-LU023906
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 7651
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7649
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 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$CHROMATOGRAPHY: RETENTION_TIME 14.647 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2148609.90625
MS$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$SPLASH: splash10-00mo-2910000000-300658d76ee166182dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.68
55.0179 C3H3O+ 1 55.0178 1.86
55.0543 C4H7+ 1 55.0542 0.94
65.0386 C5H5+ 1 65.0386 -0.3
67.0542 C5H7+ 1 67.0542 -0.3
69.0335 C4H5O+ 1 69.0335 0.39
79.0543 C6H7+ 2 79.0542 0.69
81.0697 C6H9+ 1 81.0699 -1.85
91.0543 C7H7+ 2 91.0542 0.92
93.0699 C7H9+ 2 93.0699 0.78
95.0492 C6H7O+ 2 95.0491 0.26
103.0543 C8H7+ 2 103.0542 0.33
105.07 C8H9+ 2 105.0699 1.35
107.0491 C7H7O+ 2 107.0491 -0.09
107.0853 C8H11+ 2 107.0855 -1.74
109.065 C7H9O+ 2 109.0648 2.16
115.0543 C9H7+ 2 115.0542 0.64
117.07 C9H9+ 2 117.0699 0.63
119.0856 C9H11+ 2 119.0855 0.37
121.0649 C8H9O+ 2 121.0648 0.69
128.0621 C10H8+ 2 128.0621 0.41
129.07 C10H9+ 2 129.0699 0.91
130.078 C10H10+ 2 130.0777 1.98
131.0494 C9H7O+ 2 131.0491 2.28
131.0856 C10H11+ 2 131.0855 0.7
132.0571 C9H8O+ 2 132.057 0.67
141.0699 C11H9+ 2 141.0699 -0.13
142.0779 C11H10+ 2 142.0777 1.07
143.0855 C11H11+ 2 143.0855 -0.41
144.0571 C10H8O+ 2 144.057 0.73
145.0647 C10H9O+ 2 145.0648 -0.94
147.0807 C10H11O+ 2 147.0804 1.8
152.0623 C12H8+ 2 152.0621 1.36
153.0701 C12H9+ 2 153.0699 1.18
155.0857 C12H11+ 2 155.0855 0.8
157.0649 C11H9O+ 2 157.0648 0.79
158.0728 C11H10O+ 2 158.0726 1.38
159.0804 C11H11O+ 2 159.0804 0.05
165.0702 C13H9+ 2 165.0699 1.76
166.0779 C13H10+ 2 166.0777 0.94
167.0856 C13H11+ 2 167.0855 0.49
169.0648 C12H9O+ 2 169.0648 -0.15
171.0805 C12H11O+ 2 171.0804 0.51
178.078 C14H10+ 2 178.0777 1.67
179.0857 C14H11+ 2 179.0855 0.74
180.0933 C14H12+ 2 180.0934 -0.44
181.0651 C13H9O+ 2 181.0648 1.66
181.1014 C14H13+ 2 181.1012 1.27
182.0728 C13H10O+ 2 182.0726 0.99
183.081 C10H12FO2+ 2 183.0816 -3.07
189.0704 C15H9+ 2 189.0699 2.58
190.0776 C15H10+ 2 190.0777 -0.71
191.0859 C15H11+ 2 191.0855 1.72
192.0932 C15H12+ 2 192.0934 -0.65
193.1012 C15H13+ 2 193.1012 0.09
194.0727 C14H10O+ 2 194.0726 0.24
195.0806 C14H11O+ 2 195.0804 0.73
197.0964 C14H13O+ 2 197.0961 1.7
202.0778 C16H10+ 2 202.0777 0.68
203.0856 C16H11+ 2 203.0855 0.25
205.1014 C16H13+ 2 205.1012 1.26
208.0883 C15H12O+ 2 208.0883 0.34
209.0962 C15H13O+ 2 209.0961 0.65
219.0803 C16H11O+ 2 219.0804 -0.68
221.0962 C16H13O+ 2 221.0961 0.62
222.1042 C16H14O+ 2 222.1039 1.33
229.1017 C18H13+ 2 229.1012 2.34
231.0804 C17H11O+ 2 231.0804 -0.37
233.0961 C17H13O+ 2 233.0961 0.14
235.112 C17H15O+ 2 235.1117 1.22
245.0958 C18H13O+ 2 245.0961 -1.1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0387 6716.1 143
55.0179 14589.8 312
55.0543 4284 91
65.0386 6119.6 131
67.0542 6388.4 136
69.0335 3864.6 82
79.0543 12828.5 274
81.0697 2652.3 56
91.0543 46614.2 999
93.0699 5852.8 125
95.0492 17535 375
103.0543 7505.8 160
105.07 15382.9 329
107.0491 6465.4 138
107.0853 2048.3 43
109.065 2783.4 59
115.0543 20664.2 442
117.07 6287.1 134
119.0856 8148.6 174
121.0649 20546 440
128.0621 34075.6 730
129.07 9858.6 211
130.078 2508 53
131.0494 3408.3 73
131.0856 4308.2 92
132.0571 7402.9 158
141.0699 12244.2 262
142.0779 5522.7 118
143.0855 5370.6 115
144.0571 5147.5 110
145.0647 11381.8 243
147.0807 6807.3 145
152.0623 5197.5 111
153.0701 7545.1 161
155.0857 6385.4 136
157.0649 2967.6 63
158.0728 5592 119
159.0804 3556.5 76
165.0702 20369.4 436
166.0779 6778.1 145
167.0856 7307.9 156
169.0648 3836.8 82
171.0805 5565 119
178.078 13660 292
179.0857 16872 361
180.0933 4935.2 105
181.0651 8740 187
181.1014 4161.4 89
182.0728 4849.5 103
183.081 3893.3 83
189.0704 8285 177
190.0776 5501 117
191.0859 14840.7 318
192.0932 7212.8 154
193.1012 2376.5 50
194.0727 6884.3 147
195.0806 13657.9 292
197.0964 1857.4 39
202.0778 5446.7 116
203.0856 3957.8 84
205.1014 4401.2 94
208.0883 4665.8 99
209.0962 7041.9 150
219.0803 5385.7 115
221.0962 3239.1 69
222.1042 3076.5 65
229.1017 2171.2 46
231.0804 4223.4 90
233.0961 5144 110
235.112 2124.7 45
245.0958 4861.1 104
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