ACCESSION: MSBNK-LCSB-LU046606
RECORD_TITLE: Fluocinolone acetonide; 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 466
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8722
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8717
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fluocinolone acetonide
CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H30F2O6
CH$EXACT_MASS: 452.2010
CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
CH$LINK: CAS
67-73-2
CH$LINK: CHEBI
31623
CH$LINK: KEGG
D01825
CH$LINK: PUBCHEM
CID:6215
CH$LINK: INCHIKEY
FEBLZLNTKCEFIT-VSXGLTOVSA-N
CH$LINK: CHEMSPIDER
5980
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.806 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2997851.1875
MS$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$SPLASH: splash10-00vl-4920000000-f723e360711cbd938413
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.15
53.0022 C3HO+ 1 53.0022 0.81
53.0386 C4H5+ 1 53.0386 0.29
55.0179 C3H3O+ 1 55.0178 0.8
55.0543 C4H7+ 1 55.0542 1.9
59.0492 C3H7O+ 1 59.0491 0.53
65.0386 C5H5+ 1 65.0386 -0.26
67.0542 C5H7+ 1 67.0542 0.21
68.9971 C3HO2+ 1 68.9971 0.35
69.0334 C4H5O+ 1 69.0335 -0.76
71.0126 C3H3O2+ 1 71.0128 -1.64
77.0386 C6H5+ 2 77.0386 0.26
78.0464 C6H6+ 2 78.0464 0.03
79.0542 C6H7+ 2 79.0542 0.28
81.0334 C5H5O+ 2 81.0335 -0.82
81.0699 C6H9+ 2 81.0699 -0.17
83.0489 C5H7O+ 1 83.0491 -2.81
91.0543 C7H7+ 2 91.0542 0.52
93.0699 C7H9+ 2 93.0699 0.71
94.0414 C6H6O+ 2 94.0413 0.41
95.0492 C6H7O+ 2 95.0491 0.51
97.0284 C5H5O2+ 2 97.0284 0.08
97.0449 C6H6F+ 2 97.0448 0.75
103.0542 C8H7+ 2 103.0542 0.07
105.07 C8H9+ 2 105.0699 0.79
107.0491 C7H7O+ 2 107.0491 -0.14
107.0856 C8H11+ 2 107.0855 1.06
109.0448 C7H6F+ 2 109.0448 0.12
109.065 C7H9O+ 2 109.0648 1.54
111.0443 C6H7O2+ 2 111.0441 2.28
111.06 C7H8F+ 2 111.0605 -3.66
115.0543 C9H7+ 2 115.0542 0.58
116.0621 C9H8+ 2 116.0621 0.09
117.0699 C9H9+ 2 117.0699 0.51
119.0493 C8H7O+ 2 119.0491 1.73
119.0855 C9H11+ 2 119.0855 0.19
121.0649 C8H9O+ 2 121.0648 0.51
123.0606 C8H8F+ 2 123.0605 1.11
125.0397 C7H6FO+ 3 125.0397 -0.12
127.0543 C10H7+ 2 127.0542 0.28
128.0621 C10H8+ 2 128.0621 0.18
129.0699 C10H9+ 2 129.0699 -0.15
130.078 C10H10+ 2 130.0777 2.57
131.0491 C9H7O+ 2 131.0491 -0.27
131.0856 C10H11+ 2 131.0855 0.83
132.0571 C9H8O+ 2 132.057 1.14
133.0448 C9H6F+ 2 133.0448 0.33
133.065 C9H9O+ 2 133.0648 1.73
134.0527 C9H7F+ 2 134.0526 0.24
135.0604 C9H8F+ 2 135.0605 -0.53
135.0808 C9H11O+ 3 135.0804 2.53
137.0763 C9H10F+ 2 137.0761 1.52
139.0554 C8H8FO+ 3 139.0554 0.39
141.0699 C11H9+ 2 141.0699 0.41
142.0779 C11H10+ 3 142.0777 1.29
143.0857 C11H11+ 2 143.0855 0.87
144.0571 C10H8O+ 3 144.057 1.05
145.0649 C10H9O+ 2 145.0648 0.74
146.0527 C10H7F+ 2 146.0526 0.22
146.0729 C10H10O+ 3 146.0726 2.11
147.0606 C10H8F+ 2 147.0605 1.27
147.0807 C10H11O+ 3 147.0804 1.81
149.0764 C10H10F+ 2 149.0761 1.7
152.0621 C12H8+ 3 152.0621 0.37
153.07 C12H9+ 3 153.0699 0.89
154.0779 C12H10+ 3 154.0777 1.4
155.0855 C12H11+ 3 155.0855 -0.06
157.0648 C11H9O+ 3 157.0648 0.32
158.0728 C11H10O+ 3 158.0726 1.41
159.0607 C11H8F+ 2 159.0605 1.59
159.0805 C11H11O+ 3 159.0804 0.27
162.0477 C10H7FO+ 3 162.0475 0.83
163.0554 C10H8FO+ 3 163.0554 0.19
165.07 C13H9+ 3 165.0699 0.86
166.078 C13H10+ 3 166.0777 2.07
167.0855 C13H11+ 3 167.0855 0.06
168.0572 C12H8O+ 3 168.057 1.31
168.0935 C13H12+ 3 168.0934 1.08
169.0648 C12H9O+ 3 169.0648 -0.03
169.1017 C13H13+ 3 169.1012 3.26
170.0729 C12H10O+ 3 170.0726 1.42
171.0606 C12H8F+ 2 171.0605 0.97
171.0804 C12H11O+ 3 171.0804 0
173.0763 C12H10F+ 2 173.0761 1.26
176.0627 C11H9FO+ 3 176.0632 -2.57
178.0778 C14H10+ 3 178.0777 0.83
179.0857 C14H11+ 3 179.0855 1.01
180.0936 C14H12+ 3 180.0934 1.27
181.0649 C13H9O+ 3 181.0648 0.66
182.0729 C13H10O+ 3 182.0726 1.59
183.0604 C13H8F+ 2 183.0605 -0.25
183.0808 C13H11O+ 3 183.0804 1.85
189.0701 C15H9+ 3 189.0699 1.12
190.0779 C15H10+ 3 190.0777 0.82
191.0856 C15H11+ 3 191.0855 0.36
192.0933 C15H12+ 3 192.0934 -0.49
193.1011 C15H13+ 3 193.1012 -0.63
194.0725 C14H10O+ 3 194.0726 -0.48
195.0807 C14H11O+ 3 195.0804 1.19
196.0882 C14H12O+ 3 196.0883 -0.5
197.0966 C14H13O+ 3 197.0961 2.7
202.0778 C16H10+ 3 202.0777 0.51
203.0857 C16H11+ 3 203.0855 0.99
204.0939 C16H12+ 3 204.0934 2.73
205.065 C15H9O+ 3 205.0648 0.92
205.1013 C16H13+ 3 205.1012 0.36
206.0727 C15H10O+ 3 206.0726 0.43
207.0806 C15H11O+ 3 207.0804 0.97
208.0884 C15H12O+ 3 208.0883 0.62
209.0768 C12H11F2O+ 2 209.0772 -2.28
209.0965 C15H13O+ 3 209.0961 2.18
211.0751 C14H11O2+ 3 211.0754 -1.36
215.0857 C17H11+ 3 215.0855 0.67
216.0933 C17H12+ 3 216.0934 -0.08
217.1013 C17H13+ 3 217.1012 0.58
218.0729 C16H10O+ 3 218.0726 1.27
219.0806 C16H11O+ 3 219.0804 0.81
220.0886 C16H12O+ 3 220.0883 1.59
221.0962 C16H13O+ 3 221.0961 0.58
222.104 C16H14O+ 3 222.1039 0.47
223.1119 C16H15O+ 3 223.1117 0.63
225.0905 C15H13O2+ 3 225.091 -2.2
227.0856 C18H11+ 3 227.0855 0.14
228.0929 C18H12+ 3 228.0934 -1.78
229.1014 C18H13+ 3 229.1012 1.12
231.0805 C17H11O+ 3 231.0804 0.14
232.0885 C17H12O+ 3 232.0883 0.83
233.096 C17H13O+ 3 233.0961 -0.33
234.1037 C17H14O+ 3 234.1039 -0.76
239.0861 C16H12FO+ 3 239.0867 -2.19
243.0812 C15H12FO2+ 3 243.0816 -1.71
244.0887 C18H12O+ 3 244.0883 1.62
245.0961 C18H13O+ 3 245.0961 -0.04
247.1125 C15H16FO2+ 3 247.1129 -1.47
249.0913 C17H13O2+ 3 249.091 1.37
257.0963 C19H13O+ 3 257.0961 0.98
261.0907 C18H13O2+ 3 261.091 -1.14
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
51.0229 5826.9 18
53.0022 7579.8 24
53.0386 61187.4 194
55.0179 45458 144
55.0543 11103.7 35
59.0492 51883.5 164
65.0386 34027.3 108
67.0542 25066.5 79
68.9971 2981.7 9
69.0334 13445.5 42
71.0126 3684.2 11
77.0386 18909.1 60
78.0464 6228.1 19
79.0542 70547.8 223
81.0334 10993.8 34
81.0699 13494.6 42
83.0489 2596.3 8
91.0543 314731.9 999
93.0699 51364 163
94.0414 9296.7 29
95.0492 153983.6 488
97.0284 6180.7 19
97.0449 4925.4 15
103.0542 60526.6 192
105.07 67239.9 213
107.0491 19766.9 62
107.0856 3952 12
109.0448 44725.6 141
109.065 12766.7 40
111.0443 4992 15
111.06 2380.1 7
115.0543 134428 426
116.0621 23713.1 75
117.0699 46999 149
119.0493 6353.4 20
119.0855 12696 40
121.0649 237677.9 754
123.0606 14905.1 47
125.0397 2805.5 8
127.0543 6180.2 19
128.0621 108716.5 345
129.0699 51685.7 164
130.078 4926.2 15
131.0491 13624.2 43
131.0856 11983.8 38
132.0571 9532.8 30
133.0448 12604.7 40
133.065 8039.8 25
134.0527 6328.5 20
135.0604 5667 17
135.0808 4503.5 14
137.0763 6101.6 19
139.0554 17779.2 56
141.0699 45300.2 143
142.0779 12217.4 38
143.0857 12017.6 38
144.0571 25628.5 81
145.0649 41919.3 133
146.0527 17255.9 54
146.0729 3567.3 11
147.0606 7850.6 24
147.0807 6302.7 20
149.0764 2918.4 9
152.0621 25752.9 81
153.07 31525.2 100
154.0779 7675.6 24
155.0855 15624.5 49
157.0648 15307.6 48
158.0728 15434.2 48
159.0607 6022.6 19
159.0805 12983 41
162.0477 7899.3 25
163.0554 2908.5 9
165.07 94228.4 299
166.078 17424.7 55
167.0855 17117 54
168.0572 12275.8 38
168.0935 3423.5 10
169.0648 21274.7 67
169.1017 3395.5 10
170.0729 3932.7 12
171.0606 3492 11
171.0804 16744.1 53
173.0763 2644 8
176.0627 5990.5 19
178.0778 72200.6 229
179.0857 65945.1 209
180.0936 12754.2 40
181.0649 44243.5 140
182.0729 19483.5 61
183.0604 4334.1 13
183.0808 9349.8 29
189.0701 52096.8 165
190.0779 33801 107
191.0856 39144.1 124
192.0933 17352.3 55
193.1011 14966 47
194.0725 14762.2 46
195.0807 30221.2 95
196.0882 13430.7 42
197.0966 8541.5 27
202.0778 50002.8 158
203.0857 41624.5 132
204.0939 7391 23
205.065 19316 61
205.1013 12909.2 40
206.0727 6953.4 22
207.0806 23983.7 76
208.0884 27643.9 87
209.0768 3303.9 10
209.0965 8658 27
211.0751 3007.6 9
215.0857 54117.3 171
216.0933 10476.1 33
217.1013 19684.3 62
218.0729 15337.7 48
219.0806 35479.3 112
220.0886 10873.9 34
221.0962 19634 62
222.104 3690.8 11
223.1119 3446.1 10
225.0905 2527 8
227.0856 14318.5 45
228.0929 16186 51
229.1014 15466.7 49
231.0805 35714.3 113
232.0885 8772.3 27
233.096 12650.8 40
234.1037 3375.2 10
239.0861 11556 36
243.0812 4014.1 12
244.0887 5044 16
245.0961 23138.9 73
247.1125 4070.8 12
249.0913 2982 9
257.0963 4350.6 13
261.0907 5188.5 16
//
