ACCESSION: MSBNK-LCSB-LU046605
RECORD_TITLE: Fluocinolone acetonide; 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 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 8755
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8753
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.806 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3881997.25
MS$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$SPLASH: splash10-00dl-3930000000-5949ebff5a415d29044b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.82
53.0022 C3HO+ 1 53.0022 0.38
53.0386 C4H5+ 1 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.67
55.0542 C4H7+ 1 55.0542 -0.18
59.0492 C3H7O+ 1 59.0491 0.59
65.0387 C5H5+ 1 65.0386 1.15
67.0542 C5H7+ 1 67.0542 0.32
68.9971 C3HO2+ 1 68.9971 -0.53
69.0335 C4H5O+ 1 69.0335 -0.43
71.0127 C3H3O2+ 1 71.0128 -1.21
71.0491 C4H7O+ 1 71.0491 -0.58
77.0385 C6H5+ 1 77.0386 -1.03
78.0464 C6H6+ 2 78.0464 0.61
79.0542 C6H7+ 2 79.0542 -0.21
81.0335 C5H5O+ 2 81.0335 0.69
81.0699 C6H9+ 2 81.0699 0.3
83.0491 C5H7O+ 2 83.0491 -1.07
87.0442 C4H7O2+ 2 87.0441 2.18
91.0543 C7H7+ 2 91.0542 0.77
93.07 C7H9+ 2 93.0699 1.45
94.0413 C6H6O+ 2 94.0413 0.33
95.0492 C6H7O+ 2 95.0491 0.59
95.0855 C7H11+ 2 95.0855 -0.31
97.0284 C5H5O2+ 2 97.0284 0.08
97.045 C6H6F+ 2 97.0448 2.48
97.0648 C6H9O+ 2 97.0648 0.15
99.0605 C6H8F+ 2 99.0605 0.95
101.0234 C4H5O3+ 2 101.0233 0.8
103.0543 C8H7+ 2 103.0542 0.88
105.07 C8H9+ 2 105.0699 0.86
107.0493 C7H7O+ 2 107.0491 1.07
107.0856 C8H11+ 2 107.0855 0.42
109.0449 C7H6F+ 2 109.0448 0.82
109.0649 C7H9O+ 2 109.0648 1.19
111.0444 C6H7O2+ 2 111.0441 2.83
111.0607 C7H8F+ 2 111.0605 1.97
111.0805 C7H11O+ 2 111.0804 0.97
115.0543 C9H7+ 2 115.0542 0.85
116.0623 C9H8+ 2 116.0621 1.99
117.0699 C9H9+ 2 117.0699 0.25
119.0492 C8H7O+ 2 119.0491 0.39
119.0857 C9H11+ 2 119.0855 1.47
121.0649 C8H9O+ 2 121.0648 0.57
123.0441 C7H7O2+ 2 123.0441 0.21
123.0605 C8H8F+ 2 123.0605 0.36
123.0803 C8H11O+ 2 123.0804 -1.17
125.0402 C7H6FO+ 3 125.0397 3.72
125.0763 C8H10F+ 2 125.0761 1.46
127.0545 C10H7+ 2 127.0542 1.9
128.0621 C10H8+ 2 128.0621 0.42
129.0699 C10H9+ 2 129.0699 0.33
130.0778 C10H10+ 2 130.0777 0.46
131.0492 C9H7O+ 2 131.0491 0.78
131.0856 C10H11+ 2 131.0855 0.83
132.057 C9H8O+ 2 132.057 0.33
133.045 C9H6F+ 2 133.0448 1.59
133.0647 C9H9O+ 2 133.0648 -0.45
134.0525 C9H7F+ 2 134.0526 -1.24
135.0439 C8H7O2+ 2 135.0441 -1.36
135.0605 C9H8F+ 2 135.0605 0.37
135.0806 C9H11O+ 2 135.0804 1.52
137.0762 C9H10F+ 2 137.0761 0.52
139.0555 C8H8FO+ 3 139.0554 1.16
141.0699 C11H9+ 2 141.0699 0.09
142.078 C11H10+ 3 142.0777 2.36
143.0857 C11H11+ 3 143.0855 0.98
144.057 C10H8O+ 2 144.057 0.2
145.0649 C10H9O+ 2 145.0648 0.74
146.0527 C10H7F+ 2 146.0526 0.32
146.0731 C10H10O+ 3 146.0726 3.05
147.0606 C10H8F+ 2 147.0605 0.86
147.0805 C10H11O+ 2 147.0804 0.15
149.0761 C10H10F+ 2 149.0761 -0.24
152.0622 C12H8+ 3 152.0621 0.97
153.0701 C12H9+ 3 153.0699 1.59
154.0776 C12H10+ 2 154.0777 -0.78
155.0856 C12H11+ 3 155.0855 0.72
157.065 C11H9O+ 3 157.0648 1.3
158.0727 C11H10O+ 3 158.0726 0.44
159.0606 C11H8F+ 2 159.0605 0.63
159.0805 C11H11O+ 3 159.0804 0.17
161.0598 C10H9O2+ 3 161.0597 0.36
161.0759 C11H10F+ 2 161.0761 -1.13
161.0963 C11H13O+ 3 161.0961 1.35
162.0476 C10H7FO+ 3 162.0475 0.26
163.0553 C10H8FO+ 3 163.0554 -0.37
165.07 C13H9+ 3 165.0699 0.86
166.0779 C13H10+ 3 166.0777 1.33
167.0858 C13H11+ 3 167.0855 1.71
168.0572 C12H8O+ 3 168.057 1.31
168.0928 C13H12+ 2 168.0934 -3.46
169.0648 C12H9O+ 3 169.0648 0.06
169.1017 C13H13+ 3 169.1012 2.9
170.0729 C12H10O+ 3 170.0726 1.42
171.0599 C12H8F+ 2 171.0605 -3.04
171.0805 C12H11O+ 3 171.0804 0.09
172.0887 C12H12O+ 3 172.0883 2.42
176.0633 C11H9FO+ 3 176.0632 0.81
177.0707 C11H10FO+ 3 177.071 -1.93
178.0779 C14H10+ 3 178.0777 0.91
179.0857 C14H11+ 3 179.0855 0.75
180.0936 C14H12+ 3 180.0934 1.19
181.065 C13H9O+ 3 181.0648 0.91
181.1014 C14H13+ 3 181.1012 1.28
182.0727 C13H10O+ 3 182.0726 0.59
183.0605 C13H8F+ 2 183.0605 0.34
183.0805 C13H11O+ 3 183.0804 0.52
183.1169 C14H15+ 3 183.1168 0.3
184.0882 C13H12O+ 3 184.0883 -0.46
185.06 C12H9O2+ 3 185.0597 1.34
185.0964 C13H13O+ 3 185.0961 1.46
189.0703 C15H9+ 3 189.0699 2.34
190.0777 C15H10+ 3 190.0777 -0.06
191.0855 C15H11+ 3 191.0855 0.04
192.0934 C15H12+ 3 192.0934 0.3
193.1015 C15H13+ 3 193.1012 1.67
194.0726 C14H10O+ 3 194.0726 -0.08
194.109 C15H14+ 3 194.109 -0.05
195.0807 C14H11O+ 3 195.0804 1.11
195.1172 C15H15+ 3 195.1168 1.77
196.0885 C14H12O+ 3 196.0883 1.21
197.0963 C14H13O+ 3 197.0961 1
202.0778 C16H10+ 3 202.0777 0.29
203.0859 C16H11+ 3 203.0855 1.67
204.0935 C16H12+ 3 204.0934 0.94
205.0648 C15H9O+ 3 205.0648 0.1
205.1013 C16H13+ 3 205.1012 0.44
206.0728 C15H10O+ 3 206.0726 0.72
206.1091 C16H14+ 3 206.109 0.24
207.0808 C15H11O+ 3 207.0804 1.78
207.1165 C16H15+ 3 207.1168 -1.58
208.0884 C15H12O+ 3 208.0883 0.7
209.0962 C15H13O+ 3 209.0961 0.72
210.1041 C15H14O+ 3 210.1039 0.96
211.0752 C14H11O2+ 3 211.0754 -0.57
211.1119 C15H15O+ 3 211.1117 0.84
215.0858 C17H11+ 3 215.0855 1.17
216.0936 C17H12+ 3 216.0934 0.98
217.1016 C17H13+ 3 217.1012 2.06
218.0729 C16H10O+ 3 218.0726 1.34
218.1094 C17H14+ 3 218.109 1.65
219.0808 C16H11O+ 3 219.0804 1.64
220.0883 C16H12O+ 3 220.0883 0.21
221.0961 C16H13O+ 3 221.0961 -0.04
222.1039 C16H14O+ 3 222.1039 -0.22
223.1122 C16H15O+ 3 223.1117 2.2
224.0834 C15H12O2+ 3 224.0832 1.17
225.0909 C15H13O2+ 3 225.091 -0.51
226.0788 C15H11FO+ 3 226.0788 -0.35
227.0851 C18H11+ 3 227.0855 -1.81
229.1013 C18H13+ 3 229.1012 0.46
230.1096 C18H14+ 3 230.109 2.4
231.0807 C17H11O+ 3 231.0804 1
231.1169 C18H15+ 3 231.1168 0.37
232.0882 C17H12O+ 3 232.0883 -0.23
233.0962 C17H13O+ 3 233.0961 0.46
234.1038 C17H14O+ 3 234.1039 -0.37
235.0758 C16H11O2+ 3 235.0754 1.9
235.112 C17H15O+ 3 235.1117 1.28
236.1198 C17H16O+ 3 236.1196 0.85
237.0909 C16H13O2+ 3 237.091 -0.45
238.0996 C13H15FO3+ 3 238.1 -1.69
239.0862 C16H12FO+ 3 239.0867 -1.87
240.0941 C16H13FO+ 3 240.0945 -1.65
241.1017 C19H13+ 3 241.1012 2.23
243.0809 C18H11O+ 3 243.0804 2.05
243.1176 C16H16FO+ 3 243.118 -1.56
244.0881 C18H12O+ 3 244.0883 -0.56
245.096 C18H13O+ 3 245.0961 -0.29
246.1044 C18H14O+ 3 246.1039 1.97
247.0754 C17H11O2+ 3 247.0754 0.35
247.1124 C15H16FO2+ 3 247.1129 -1.9
248.1198 C18H16O+ 3 248.1196 1.07
249.0914 C17H13O2+ 3 249.091 1.74
249.1268 C18H17O+ 3 249.1274 -2.22
253.1021 C17H14FO+ 3 253.1023 -0.75
257.0963 C19H13O+ 3 257.0961 0.98
258.1043 C19H14O+ 3 258.1039 1.41
259.1118 C19H15O+ 3 259.1117 0.31
261.0913 C18H13O2+ 3 261.091 1.08
261.1272 C19H17O+ 3 261.1274 -0.59
263.0871 C18H12FO+ 3 263.0867 1.68
263.1055 C18H15O2+ 3 263.1067 -4.57
274.0993 C19H14O2+ 3 274.0988 1.77
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
51.023 2445 5
53.0022 3575.6 8
53.0386 36443.8 88
55.0179 45263.2 109
55.0542 7193 17
59.0492 64578.1 156
65.0387 13989.6 33
67.0542 19114.2 46
68.9971 3210.4 7
69.0335 15722.2 38
71.0127 2791.2 6
71.0491 2248 5
77.0385 10295.8 24
78.0464 2855.9 6
79.0542 52968 128
81.0335 7590.7 18
81.0699 19765.9 47
83.0491 4522 10
87.0442 2873.4 6
91.0543 202926.4 490
93.07 63133 152
94.0413 3474.7 8
95.0492 96304.2 232
95.0855 8294.1 20
97.0284 6855 16
97.045 3006.3 7
97.0648 2557.6 6
99.0605 5830.9 14
101.0234 3051.5 7
103.0543 45750.2 110
105.07 79277.8 191
107.0493 20080 48
107.0856 12162.3 29
109.0449 31306.2 75
109.0649 22983.6 55
111.0444 4318.8 10
111.0607 2443.9 5
111.0805 3138.1 7
115.0543 86596.5 209
116.0623 8866.8 21
117.0699 54025.7 130
119.0492 4021.9 9
119.0857 18788.9 45
121.0649 413110.8 999
123.0441 3590.4 8
123.0605 13747.8 33
123.0803 2402.7 5
125.0402 3267.9 7
125.0763 3034.1 7
127.0545 2630.2 6
128.0621 63365.3 153
129.0699 49345.9 119
130.0778 7269.9 17
131.0492 8326.2 20
131.0856 21519.7 52
132.057 10385.9 25
133.045 7222.1 17
133.0647 15837.4 38
134.0525 3726 9
135.0439 4622.5 11
135.0605 8845.3 21
135.0806 13993.5 33
137.0762 14297.3 34
139.0555 26806 64
141.0699 33755.8 81
142.078 10327.3 24
143.0857 19371.6 46
144.057 22022.9 53
145.0649 65278.9 157
146.0527 12124.9 29
146.0731 4438 10
147.0606 8388.3 20
147.0805 19495.3 47
149.0761 12674.9 30
152.0622 10116 24
153.0701 16809.5 40
154.0776 5057.1 12
155.0856 20000.7 48
157.065 15868 38
158.0727 23726.1 57
159.0606 6917.2 16
159.0805 29164.3 70
161.0598 4443.5 10
161.0759 2786.1 6
161.0963 3161.3 7
162.0476 5453.6 13
163.0553 5963.7 14
165.07 55086.4 133
166.0779 16303.8 39
167.0858 13088.4 31
168.0572 7852.5 18
168.0928 2702.2 6
169.0648 22932 55
169.1017 2699.7 6
170.0729 7309.1 17
171.0599 2404.2 5
171.0805 38339.9 92
172.0887 2496.3 6
176.0633 4512 10
177.0707 10656.5 25
178.0779 41115.2 99
179.0857 48854.4 118
180.0936 20189.1 48
181.065 25176.6 60
181.1014 6410.3 15
182.0727 18959.5 45
183.0605 2758.9 6
183.0805 9110.3 22
183.1169 2893.8 6
184.0882 4626.3 11
185.06 9795 23
185.0964 3474 8
189.0703 26871.3 64
190.0777 37055.8 89
191.0855 28532.3 68
192.0934 21921.2 53
193.1015 28478.5 68
194.0726 14607.9 35
194.109 5066 12
195.0807 29485.2 71
195.1172 6689.8 16
196.0885 18252.5 44
197.0963 20634.6 49
202.0778 22053.6 53
203.0859 40775.4 98
204.0935 10137.7 24
205.0648 12349.8 29
205.1013 26592.6 64
206.0728 6889.6 16
206.1091 4507.5 10
207.0808 20730 50
207.1165 7141.3 17
208.0884 47932.1 115
209.0962 19770.4 47
210.1041 5973.4 14
211.0752 6553.7 15
211.1119 7702.8 18
215.0858 36014.3 87
216.0936 15512 37
217.1016 17582 42
218.0729 13166.8 31
218.1094 10012.1 24
219.0808 29751.1 71
220.0883 19147.1 46
221.0961 27743.7 67
222.1039 19669.2 47
223.1122 8399.1 20
224.0834 3390.6 8
225.0909 4819.1 11
226.0788 6346 15
227.0851 12135.4 29
229.1013 15838.6 38
230.1096 8101.9 19
231.0807 40435.7 97
231.1169 4060.5 9
232.0882 12781.1 30
233.0962 28550 69
234.1038 12088.8 29
235.0758 4794.9 11
235.112 17049.6 41
236.1198 3643.6 8
237.0909 5179 12
238.0996 3801.6 9
239.0862 9269 22
240.0941 3345.3 8
241.1017 5397.6 13
243.0809 7344.8 17
243.1176 3340 8
244.0881 3713.4 8
245.096 24678.6 59
246.1044 13601.1 32
247.0754 6546.2 15
247.1124 6650.9 16
248.1198 2882.5 6
249.0914 7275.2 17
249.1268 3818.6 9
253.1021 3100.3 7
257.0963 8398.6 20
258.1043 12291.4 29
259.1118 4064.3 9
261.0913 11558.4 27
261.1272 2612.1 6
263.0871 3098.2 7
263.1055 3002.2 7
274.0993 2595.4 6
//
